PDC_ID PDC_Name PDC_Status PDC_synonym mw ChEBI_ID mf polararea complexity xlogp heavycnt hbonddonor hbondacc rotbonds inchi isosmiles canonicalsmiles inchikey iupacname PDC_00001 "([α,β-³H]Nal)Lu-PSMA-617" Investigative . 1218.113099 . C49H68LuN9O16 373.68 1217.435622 -4.3821 75 8 17 27 "InChI=1S/C49H71N9O16.Lu/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+3/p-3/t32?,35?,37-,38-,39?;/m0./s1/i26T,39T;/t26-,32?,35?,37+,38+,39?;/m1." [3H][C@H](c1ccc2ccccc2c1)C([3H])(NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CC1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.[Lu+3] [H]C(c1ccc2ccccc2c1)C([H])(NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CC1)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.[Lu+3] RSTDSVVLNYFDHY-QYPCIVOBSA-K . PDC_00002 (123B9)₂L2PTX Investigative . 4199.318 . C195H262Cl2F2N34O63 1428.57 4195.768807 -6.7164 296 42 63 123 "InChI=1S/C195H262Cl2F2N34O63/c1-15-17-47-125(214-182(278)141-53-38-76-232(141)188(284)157(102(3)4)224-180(276)137(97-240)222-176(272)129(84-152(253)254)216-184(280)139-51-36-74-230(139)186(282)131(80-109-57-61-115(244)62-58-109)218-165(261)105(8)206-178(274)135(95-238)210-150(251)99-289-117-65-67-121(198)119(196)82-117)172(268)212-127(69-78-234)174(270)220-133(93-236)170(266)202-88-147(248)201-72-33-31-49-123(208-149(250)90-204-171(267)134(94-237)221-175(271)128(70-79-235)213-173(269)126(48-18-16-2)215-183(279)142-54-39-77-233(142)189(285)158(103(5)6)225-181(277)138(98-241)223-177(273)130(85-153(255)256)217-185(281)140-52-37-75-231(140)187(283)132(81-110-59-63-116(245)64-60-110)219-166(262)106(9)207-179(275)136(96-239)211-151(252)100-290-118-66-68-122(199)120(197)83-118)168(264)203-89-148(249)209-124(169(265)205-91-154(257)258)50-30-32-71-200-146(247)55-35-46-114-92-229(228-227-114)73-34-22-29-56-155(259)294-161(159(111-40-23-19-24-41-111)226-167(263)112-42-25-20-26-43-112)191(287)293-143-87-195(288)164(295-190(286)113-44-27-21-28-45-113)162-193(14,144(246)86-145-194(162,101-291-145)296-108(11)243)163(260)160(292-107(10)242)156(104(143)7)192(195,12)13/h19-21,23-28,40-45,57-68,82-83,92,102-103,105-106,123-145,157-162,164,234-241,244-246,288H,15-18,22,29-39,46-56,69-81,84-91,93-101H2,1-14H3,(H,200,247)(H,201,248)(H,202,266)(H,203,264)(H,204,267)(H,205,265)(H,206,274)(H,207,275)(H,208,250)(H,209,249)(H,210,251)(H,211,252)(H,212,268)(H,213,269)(H,214,278)(H,215,279)(H,216,280)(H,217,281)(H,218,261)(H,219,262)(H,220,270)(H,221,271)(H,222,272)(H,223,273)(H,224,276)(H,225,277)(H,226,263)(H,253,254)(H,255,256)(H,257,258)/t105-,106-,123-,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,157-,158-,159-,160+,161+,162-,164-,193+,194-,195+/m0/s1" [H]OC[C@H](NC(=O)COc1ccc(F)c(Cl)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO[H])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CO[H])C(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CCO)NC(=O)[C@H](CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO[H])NC(=O)COc1ccc(F)c(Cl)c1)C(C)C)C(=O)NCC(=O)N[C@H](CCCCNC(=O)CCCc1cn(CCCCCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@]4([H])[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)NCC(=O)O)C(C)C [H]OCC(NC(=O)COc1ccc(F)c(Cl)c1)C(=O)NC(C)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CO[H])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCC)C(=O)NC(CCO)C(=O)NC(CO[H])C(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)C(CO[H])NC(=O)C(CCO)NC(=O)C(CCCC)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CO[H])NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(CO[H])NC(=O)COc1ccc(F)c(Cl)c1)C(C)C)C(=O)NCC(=O)NC(CCCCNC(=O)CCCc1cn(CCCCCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4([H])C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)NCC(=O)O)C(C)C RANBMDSDRKNYNJ-LVYDEWEUSA-N . PDC_00003 (DOX-S)₂-S-Pep Investigative . 2566.989 . C120H160N22O33S4 927.69 2565.0401 1.25734 179 31 42 67 "InChI=1S/C120H160N22O33S4/c1-9-57(4)97(115(165)132-51-86(147)135-74(41-56(2)3)111(161)139-75(42-60-23-11-10-12-24-60)112(162)136-70(30-19-37-129-117(125)126)109(159)140-76(43-61-50-131-68-28-14-13-25-62(61)68)113(163)138-71(116(166)167)31-20-38-130-118(127)128)142-110(160)69(29-15-16-36-121)137-114(164)77(55-179-177-40-22-35-85(124)134-73-45-88(173-59(6)99(73)149)175-81-49-120(169,83(146)53-144)47-66-92(81)107(157)96-94(103(66)153)101(151)64-27-18-33-79(171-8)90(64)105(96)155)141-108(158)67(122)54-178-176-39-21-34-84(123)133-72-44-87(172-58(5)98(72)148)174-80-48-119(168,82(145)52-143)46-65-91(80)106(156)95-93(102(65)152)100(150)63-26-17-32-78(170-7)89(63)104(95)154/h10-14,17-18,23-28,32-33,50,56-59,67,69-77,80-81,87-88,97-99,131,143-144,148-149,152-153,156-157,168-169H,9,15-16,19-22,29-31,34-49,51-55,121-122H2,1-8H3,(H2,123,133)(H2,124,134)(H,132,165)(H,135,147)(H,136,162)(H,137,164)(H,138,163)(H,139,161)(H,140,159)(H,141,158)(H,142,160)(H,166,167)(H4,125,126,129)(H4,127,128,130)/t57-,58-,59-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,80-,81-,87-,88-,97-,98+,99+,119-,120-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CSSCCCC(=N)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)NC(=O)[C@H](CSSCCCC(=N)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)N[H])C(=O)N[C@]([H])(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)CC [H]NCCCCC(NC(=O)C(CSSCCCC(=N)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)NC(=O)C(CSSCCCC(=N)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)N[H])C(=O)NC([H])(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)CC COEJUIIJMOXOIN-YCOJDNOISA-N . PDC_00004 [₁₈F]AlF-NOTA-octreotide Investigative . 1617.131938 . C69H87AlClFN18O19S2 547.11 1615.534959 -3.4566 111 17 25 24 "InChI=1S/C69H89ClN18O19S2.Al.FH/c1-37(89)57-65(104)85-67(66(105)78-47(58(72)97)28-41-11-19-45(90)20-12-41)109-108-36-52(81-61(100)48(29-38-5-13-42(70)14-6-38)76-54(92)33-86-22-24-87(34-55(93)94)26-27-88(25-23-86)35-56(95)96)64(103)80-50(31-39-7-15-43(16-8-39)74-60(99)51-32-53(91)83-69(107)82-51)63(102)79-49(30-40-9-17-44(18-10-40)75-68(73)106)62(101)77-46(59(98)84-57)4-2-3-21-71;;/h5-20,37,46-52,57,67,89-90H,2-4,21-36,71H2,1H3,(H2,72,97)(H,74,99)(H,76,92)(H,77,101)(H,78,105)(H,79,102)(H,80,103)(H,81,100)(H,84,98)(H,85,104)(H,93,94)(H,95,96)(H3,73,75,106)(H2,82,83,91,107);;1H/q;+3;/p-3/t37-,46+,47-,48-,49-,50+,51?,52+,57?,67+;;/m1../s1/i;;1-1" C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)C3CC(=O)NC(=O)N3)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN3CCN(CC2)CC(=O)O[Al]([18F])OC(=O)C3)CSS[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2ccc(NC(N)=O)cc2)NC(=O)C(Cc2ccc(NC(=O)C3CC(=O)NC(=O)N3)cc2)NC(=O)C(NC(=O)C(Cc2ccc(Cl)cc2)NC(=O)CN2CCN3CCN(CC2)CC(=O)O[Al](F)OC(=O)C3)CSSC(C(=O)NC(Cc2ccc(O)cc2)C(N)=O)NC1=O OCIDJKODXQXPLE-YKGDCYSOSA-K . PDC_00005 [¹⁷⁷Lu]Lu-4 Investigative . 1449.205758 . C56H75LuN10O24 523.91 1448.439326 -6.684 91 12 22 39 "InChI=1S/C56H78N10O24.Lu/c67-43(16-14-41(54(85)86)65-24-20-63(31-48(74)75)22-26-66(42(55(87)88)15-18-47(72)73)27-23-64(21-25-65)32-49(76)77)58-30-44(68)60-40(53(83)84)29-35-9-11-36(12-10-35)90-33-45(69)59-39(28-34-6-2-1-3-7-34)50(78)57-19-5-4-8-37(51(79)80)61-56(89)62-38(52(81)82)13-17-46(70)71;/h1-3,6-7,9-12,37-42H,4-5,8,13-33H2,(H,57,78)(H,58,67)(H,59,69)(H,60,68)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H2,61,62,89);/q;+3/p-3/t37-,38-,39+,40-,41?,42?;/m1./s1/i;1+2" O=C([O-])CN1CCN(C(CCC(=O)O)C(=O)[O-])CCN(CC(=O)[O-])CCN(C(CCC(=O)NCC(=O)N[C@H](Cc2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)C(=O)O)C(=O)O)CC1.[177Lu+3] O=C([O-])CN1CCN(C(CCC(=O)O)C(=O)[O-])CCN(CC(=O)[O-])CCN(C(CCC(=O)NCC(=O)NC(Cc2ccc(OCC(=O)NC(Cc3ccccc3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)C(=O)O)C(=O)O)CC1.[Lu+3] OORVIDYPCBAJPO-NBWBEMKPSA-K . PDC_00006 [¹⁷⁷Lu]Lu-7 Investigative . 2026.448758 . C72H98ILu2N12O26 563.27 2025.460524 -4.8755 113 13 25 52 "InChI=1S/C72H101IN12O26.2Lu/c73-50-16-12-47(13-17-50)9-6-11-58(86)74-27-37-109-39-40-110-38-28-75-59(87)23-21-56(70(104)105)84-33-29-82(44-64(93)94)31-35-85(36-32-83(30-34-84)45-65(95)96)57(71(106)107)22-24-60(88)77-43-61(89)79-55(69(102)103)42-49-14-18-51(19-15-49)111-46-62(90)78-54(41-48-7-2-1-3-8-48)66(97)76-26-5-4-10-52(67(98)99)80-72(108)81-53(68(100)101)20-25-63(91)92;;/h1-3,7-8,12-19,52-57H,4-6,9-11,20-46H2,(H,74,86)(H,75,87)(H,76,97)(H,77,88)(H,78,90)(H,79,89)(H,91,92)(H,93,94)(H,95,96)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H2,80,81,108);;/q;+3;/p-3/t52-,53-,54+,55-,56?,57?;;/m1../s1/i;1+2;" O=C([O-])CN1CCN(C(CCC(=O)NCCOCCOCCNC(=O)CCCc2ccc(I)cc2)C(=O)[O-])CCN(CC(=O)[O-])CCN(C(CCC(=O)NCC(=O)N[C@H](Cc2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)C(=O)O)C(=O)O)CC1.[177Lu+3].[Lu] O=C([O-])CN1CCN(C(CCC(=O)NCCOCCOCCNC(=O)CCCc2ccc(I)cc2)C(=O)[O-])CCN(CC(=O)[O-])CCN(C(CCC(=O)NCC(=O)NC(Cc2ccc(OCC(=O)NC(Cc3ccccc3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)C(=O)O)C(=O)O)CC1.[Lu+3].[Lu] NSYIDYKGBVHSGC-CNJOOYFLSA-K . PDC_00007 [¹⁷⁷Lu]Lu-P17-079 Investigative . 1609.211758 . C56H81LuN12O28P2 625.73 1608.419606 -9.3388 99 17 25 42 "InChI=1S/C56H84N12O28P2.Lu/c69-42(15-14-41(54(87)88)68-24-22-66(31-48(77)78)20-18-65(30-47(75)76)19-21-67(23-25-68)32-49(79)80)58-28-43(70)60-40(51(82)59-29-44(71)64-56(97(90,91)92)98(93,94)95)27-35-9-11-36(12-10-35)96-33-45(72)61-39(26-34-6-2-1-3-7-34)50(81)57-17-5-4-8-37(52(83)84)62-55(89)63-38(53(85)86)13-16-46(73)74;/h1-3,6-7,9-12,37-42,56,58,69H,4-5,8,13-33H2,(H,57,81)(H,59,82)(H,60,70)(H,61,72)(H,64,71)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,83,84)(H,85,86)(H,87,88)(H2,62,63,89)(H2,90,91,92)(H2,93,94,95);/q;+3/p-3/t37-,38-,39-,40-,41?,42?;/m0./s1/i;1+2" O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CCC(O)NCC(=O)N[C@@H](Cc2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)C(=O)NCC(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)O)CCN(CC(=O)[O-])CC1.[177Lu+3] O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CCC(O)NCC(=O)NC(Cc2ccc(OCC(=O)NC(Cc3ccccc3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)C(=O)NCC(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)O)CCN(CC(=O)[O-])CC1.[Lu+3] UDIQVYCZJYYJCW-JSEMDDESSA-K . PDC_00008 [¹⁷⁷Lu]Lu-P17-081 Investigative . 1679.258758 . C59H83LuN12O30P2 659.87 1678.425086 -8.8972 104 17 25 44 "InChI=1S/C59H86N12O30P2.Lu/c72-44(16-14-42(56(90)91)70-24-20-68(32-50(79)80)22-26-71(27-23-69(21-25-70)33-51(81)82)43(57(92)93)15-17-45(73)62-31-47(75)67-59(102(95,96)97)103(98,99)100)61-30-46(74)64-41(55(88)89)29-36-9-11-37(12-10-36)101-34-48(76)63-40(28-35-6-2-1-3-7-35)52(83)60-19-5-4-8-38(53(84)85)65-58(94)66-39(54(86)87)13-18-49(77)78;/h1-3,6-7,9-12,38-43,59H,4-5,8,13-34H2,(H,60,83)(H,61,72)(H,62,73)(H,63,76)(H,64,74)(H,67,75)(H,77,78)(H,79,80)(H,81,82)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H2,65,66,94)(H2,95,96,97)(H2,98,99,100);/q;+3/p-3/t38-,39-,40-,41-,42?,43?;/m0./s1/i;1+2" O=C([O-])CN1CCN(C(CCC(=O)NCC(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)[O-])CCN(CC(=O)[O-])CCN(C(CCC(=O)NCC(=O)N[C@@H](Cc2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)C(=O)O)C(=O)O)CC1.[177Lu+3] O=C([O-])CN1CCN(C(CCC(=O)NCC(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)[O-])CCN(CC(=O)[O-])CCN(C(CCC(=O)NCC(=O)NC(Cc2ccc(OCC(=O)NC(Cc3ccccc3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)C(=O)O)C(=O)O)CC1.[Lu+3] ZGKMWURWSGMVDB-RHMRZEJHSA-K . PDC_00009 [⁶⁴Cu]PDC-1 Investigative . 4176.748764 . C184H304CuN50O54S 1587.63 4174.159734 -14.9475 290 43 59 131 "InChI=1S/C184H306N50O54S.Cu/c1-31-103(20)151(128(284-29)85-138(244)232-64-39-47-126(232)153(285-30)104(21)154(255)202-105(22)152(254)111-41-33-32-34-42-111)226(27)177(278)147(100(14)15)224-175(276)150(102(18)19)227(28)184(283)288-92-110-49-51-112(52-50-110)206-159(260)114(46-38-62-200-183(195)282)214-173(274)144(97(8)9)220-135(241)58-75-286-77-78-287-76-63-196-134(240)57-66-234-139(245)86-129(176(234)277)289-93-125(208-137(243)88-228-67-69-229(89-141(248)249)71-73-231(91-143(252)253)74-72-230(70-68-228)90-142(250)251)170(271)217-122(82-132(187)238)165(266)204-108(25)157(258)223-148(101(16)17)178(279)233-65-40-48-127(233)171(272)218-123(83-133(188)239)168(269)215-120(80-95(4)5)166(267)211-113(43-35-59-197-180(189)190)158(259)201-87-136(242)207-124(84-140(246)247)169(270)216-121(81-96(6)7)167(268)213-118(54-56-131(186)237)163(264)222-146(99(12)13)174(275)219-119(79-94(2)3)164(265)203-106(23)155(256)210-117(53-55-130(185)236)160(261)212-116(45-37-61-199-182(193)194)161(262)221-145(98(10)11)172(273)205-107(24)156(257)209-115(44-36-60-198-181(191)192)162(263)225-149(109(26)235)179(280)281;/h32-34,41-42,49-52,94-109,113-129,144-153,235,254H,31,35-40,43-48,53-93H2,1-30H3,(H2,185,236)(H2,186,237)(H2,187,238)(H2,188,239)(H,196,240)(H,201,259)(H,202,255)(H,203,265)(H,204,266)(H,205,273)(H,206,260)(H,207,242)(H,208,243)(H,209,257)(H,210,256)(H,211,267)(H,212,261)(H,213,268)(H,214,274)(H,215,269)(H,216,270)(H,217,271)(H,218,272)(H,219,275)(H,220,241)(H,221,262)(H,222,264)(H,223,258)(H,224,276)(H,225,263)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,280,281)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)(H3,195,200,282);/q;+2/p-2/t103-,104+,105+,106-,107-,108-,109+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128?,129?,144-,145-,146-,147-,148-,149-,150-,151-,152+,153+;/m0./s1/i;1+0" [64Cu+2].[H]NC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)[C@@H](C)CC)C(C)C)C(C)C)cc2)C(C)C)C1=O)NC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC1)C(C)C)C(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@]([H])(C(=O)O)[C@@H](C)O[H])C(C)C [Cu+2].[H]NC(=O)CCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC(=O)C(CC(=O)N[H])NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N3CCCC3C(OC)C(C)C(=O)NC(C)C(O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O)NC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC1)C(C)C)C(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)O)C(C)O[H])C(C)C ONGWPHZGKCGITJ-YQEDOOFGSA-L . PDC_00011 "[4Lys(Ac),8Lys(Dau=Aoa)]-GnRH-III" Investigative . 1925.049 . C93H113N21O25 700.1 1923.821648 -1.4557 139 22 28 45 "InChI=1S/C93H113N21O25/c1-45-79(121)56(94)33-74(138-45)139-69-36-93(135,35-55-76(69)83(125)78-77(81(55)123)80(122)54-17-13-23-68(136-4)75(54)82(78)124)46(2)113-137-42-72(118)99-27-12-10-21-61(92(134)114-28-14-22-67(114)91(133)102-41-70(95)116)107-87(129)63(30-49-38-101-58-19-8-6-16-53(49)58)109-90(132)66(34-73(119)120)112-89(131)65(32-51-40-97-44-104-51)110-84(126)59(20-9-11-26-98-47(3)115)106-86(128)62(29-48-37-100-57-18-7-5-15-52(48)57)108-88(130)64(31-50-39-96-43-103-50)111-85(127)60-24-25-71(117)105-60/h5-8,13,15-19,23,37-40,43-45,56,59-67,69,74,79,100-101,121,123,125,135H,9-12,14,20-22,24-36,41-42,94H2,1-4H3,(H2,95,116)(H,96,103)(H,97,104)(H,98,115)(H,99,118)(H,102,133)(H,105,117)(H,106,128)(H,107,129)(H,108,130)(H,109,132)(H,110,126)(H,111,127)(H,112,131)(H,119,120)/b113-46+/t45-,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,74?,79+,93-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(C)=O)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 PPOIXHLLHOJLEZ-CRCOVKDKSA-N . PDC_00013 "[4Lys(Dau=Aoa),8Lys(Dau=Aoa)]-GnRH-III" Investigative . 2465.574 . C120H141N23O35 890.46 2463.996043 -0.6296 178 27 40 52 "InChI=1S/C120H141N23O35/c1-54-100(150)68(121)38-90(175-54)177-83-43-119(169,41-66-94(83)108(158)98-96(104(66)154)102(152)64-20-15-27-81(171-5)92(64)106(98)156)56(3)141-173-50-87(146)126-31-13-11-24-72(134-112(162)75(34-58-45-128-70-22-9-7-18-62(58)70)136-114(164)77(36-60-47-124-52-131-60)139-111(161)73-29-30-86(145)133-73)110(160)138-78(37-61-48-125-53-132-61)115(165)140-79(40-89(148)149)116(166)137-76(35-59-46-129-71-23-10-8-19-63(59)71)113(163)135-74(118(168)143-33-17-26-80(143)117(167)130-49-85(123)144)25-12-14-32-127-88(147)51-174-142-57(4)120(170)42-67-95(84(44-120)178-91-39-69(122)101(151)55(2)176-91)109(159)99-97(105(67)155)103(153)65-21-16-28-82(172-6)93(65)107(99)157/h7-10,15-16,18-23,27-28,45-48,52-55,68-69,72-80,83-84,90-91,100-101,128-129,150-151,154-155,158-159,169-170H,11-14,17,24-26,29-44,49-51,121-122H2,1-6H3,(H2,123,144)(H,124,131)(H,125,132)(H,126,146)(H,127,147)(H,130,167)(H,133,145)(H,134,162)(H,135,163)(H,136,164)(H,137,166)(H,138,160)(H,139,161)(H,140,165)(H,148,149)/b141-56+,142-57+/t54-,55-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-,90?,91?,100+,101+,119-,120-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 SPZNVTWKNFNGLJ-FRCJTYIHSA-N . PDC_00015 [8Lys(Dau=Aoa-GFLG)]-GnRH-III Investigative . 2257.453 . C110H137N25O28 813.42 2256.006489 -2.1423 163 26 32 56 "InChI=1S/C110H137N25O28/c1-55(2)35-73(128-102(151)74(36-58-19-7-6-8-20-58)125-86(139)51-119-87(140)52-161-134-57(4)110(159)43-66-91(82(44-110)163-89-41-67(112)94(143)56(3)162-89)98(147)93-92(96(66)145)95(144)65-23-17-29-81(160-5)90(65)97(93)146)99(148)121-50-85(138)116-33-16-14-27-72(109(158)135-34-18-28-80(135)108(157)120-49-83(113)136)127-104(153)76(38-60-46-118-69-25-12-10-22-64(60)69)130-107(156)79(42-88(141)142)133-106(155)78(40-62-48-115-54-123-62)131-100(149)70(26-13-15-32-111)126-103(152)75(37-59-45-117-68-24-11-9-21-63(59)68)129-105(154)77(39-61-47-114-53-122-61)132-101(150)71-30-31-84(137)124-71/h6-12,17,19-25,29,45-48,53-56,67,70-80,82,89,94,117-118,143,145,147,159H,13-16,18,26-28,30-44,49-52,111-112H2,1-5H3,(H2,113,136)(H,114,122)(H,115,123)(H,116,138)(H,119,140)(H,120,157)(H,121,148)(H,124,137)(H,125,139)(H,126,152)(H,127,153)(H,128,151)(H,129,154)(H,130,156)(H,131,149)(H,132,150)(H,133,155)(H,141,142)/b134-57+/t56-,67-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-,89?,94+,110-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 HRVROULBPPQTNA-FSQJFBDCSA-N . PDC_00016 [8Lys(Dau=Aoa-K(Dau=Aoa))]GnRH-III Investigative . 2635.786 . C128H155N25O37 948.66 2634.101571 -0.8384 190 29 42 59 "InChI=1S/C128H155N25O37/c1-59-107(161)74(129)43-97(187-59)189-90-48-127(181,46-72-101(90)115(169)105-103(111(72)165)109(163)70-23-18-31-88(183-6)99(70)113(105)167)61(3)151-185-55-94(157)135-36-16-13-27-78(143-95(158)56-186-152-62(4)128(182)47-73-102(91(49-128)190-98-44-75(130)108(162)60(2)188-98)116(170)106-104(112(73)166)110(164)71-24-19-32-89(184-7)100(71)114(106)168)117(171)136-37-17-14-29-81(126(180)153-38-20-30-87(153)125(179)139-54-92(131)155)145-121(175)83(40-65-51-138-77-26-11-9-22-69(65)77)147-124(178)86(45-96(159)160)150-123(177)85(42-67-53-133-58-141-67)148-118(172)79(28-12-15-35-134-63(5)154)144-120(174)82(39-64-50-137-76-25-10-8-21-68(64)76)146-122(176)84(41-66-52-132-57-140-66)149-119(173)80-33-34-93(156)142-80/h8-11,18-19,21-26,31-32,50-53,57-60,74-75,78-87,90-91,97-98,107-108,137-138,161-162,165-166,169-170,181-182H,12-17,20,27-30,33-49,54-56,129-130H2,1-7H3,(H2,131,155)(H,132,140)(H,133,141)(H,134,154)(H,135,157)(H,136,171)(H,139,179)(H,142,156)(H,143,158)(H,144,174)(H,145,175)(H,146,176)(H,147,178)(H,148,172)(H,149,173)(H,150,177)(H,159,160)/b151-61+,152-62+/t59-,60-,74-,75-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,90-,91-,97?,98?,107+,108+,127-,128-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)NC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(C)=O)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)NC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 QCSKPRHSULFAMJ-VPBUALTASA-N . PDC_00017 [8Lys(Dau=Aoa-LRRY)]-GnRH-III Investigative . 2513.763 . C120H157N31O30 965.53 2512.171263 -3.4149 181 31 35 66 "InChI=1S/C120H157N31O30/c1-59(2)41-81(139-93(156)56-179-150-61(4)120(177)49-72-97(90(50-120)181-95-47-73(121)100(159)60(3)180-95)104(163)99-98(102(72)161)101(160)71-21-15-29-89(178-6)96(71)103(99)162)110(169)142-77(26-16-38-131-118(123)124)106(165)140-78(27-17-39-132-119(125)126)108(167)144-82(42-63-30-32-68(153)33-31-63)105(164)130-37-14-12-25-80(117(176)151-40-18-28-88(151)116(175)135-55-91(122)154)143-112(171)84(44-65-52-134-75-23-10-8-20-70(65)75)146-115(174)87(48-94(157)158)149-114(173)86(46-67-54-128-58-137-67)147-107(166)76(24-11-13-36-129-62(5)152)141-111(170)83(43-64-51-133-74-22-9-7-19-69(64)74)145-113(172)85(45-66-53-127-57-136-66)148-109(168)79-34-35-92(155)138-79/h7-10,15,19-23,29-33,51-54,57-60,73,76-88,90,95,100,133-134,153,159,161,163,177H,11-14,16-18,24-28,34-50,55-56,121H2,1-6H3,(H2,122,154)(H,127,136)(H,128,137)(H,129,152)(H,130,164)(H,135,175)(H,138,155)(H,139,156)(H,140,165)(H,141,170)(H,142,169)(H,143,171)(H,144,167)(H,145,172)(H,146,174)(H,147,166)(H,148,168)(H,149,173)(H,157,158)(H4,123,124,131)(H4,125,126,132)/b150-61+/t60-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,90-,95?,100+,120-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NCCCCC(NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)O)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NCC(N)=O KNZCPIVTPKRNGD-YKQKNNIDSA-N . PDC_00018 [8Lys(Dox-O-glut)]-GnRH-III Investigative . 1884.936 . C90H105N19O27 713.01 1883.742729 -3.2698 136 22 29 43 "InChI=1S/C90H105N19O27/c1-42-76(118)51(91)29-71(135-42)136-64-32-90(132,31-50-73(64)80(122)75-74(78(50)120)77(119)49-13-9-18-63(133-2)72(49)79(75)121)65(111)39-134-70(117)22-21-67(113)95-23-8-7-16-55(89(131)109-24-10-17-62(109)88(130)98-37-66(92)112)102-82(124)56(25-43-33-96-52-14-5-3-11-47(43)52)104-86(128)60(30-69(115)116)107-85(127)59(28-46-36-94-41-100-46)106-87(129)61(38-110)108-83(125)57(26-44-34-97-53-15-6-4-12-48(44)53)103-84(126)58(27-45-35-93-40-99-45)105-81(123)54-19-20-68(114)101-54/h3-6,9,11-15,18,33-36,40-42,51,54-62,64,71,76,96-97,110,118,120,122,132H,7-8,10,16-17,19-32,37-39,91H2,1-2H3,(H2,92,112)(H,93,99)(H,94,100)(H,95,113)(H,98,130)(H,101,114)(H,102,124)(H,103,126)(H,104,128)(H,105,123)(H,106,129)(H,107,127)(H,108,125)(H,115,116)/t42-,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-,71?,76?,90?/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)OCC(=O)C2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)C(O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCC(=O)OCC(=O)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 CEUYNHDINVWMGV-RYAQKKIHSA-N . PDC_00019 [d-Cys⁶-des-Gly¹⁰-Pro⁹-α-azaGly-NH₂]-GnRH-Dox Investigative . 1924.039 . C89H110N20O27S 733.19 1922.756999 -4.4976 137 23 30 43 "InChI=1S/C89H110N20O27S/c1-40(2)26-53(78(123)99-51(13-8-23-94-87(90)91)85(130)108-24-9-14-59(108)84(129)106-107-88(92)132)100-83(128)58(105-79(124)54(27-42-16-18-45(112)19-17-42)101-82(127)57(36-110)104-80(125)55(28-43-34-95-49-12-6-5-10-46(43)49)102-81(126)56(29-44-35-93-39-96-44)103-77(122)50-20-21-64(114)97-50)38-137-62-31-66(116)109(86(62)131)25-22-65(115)98-52-30-67(135-41(3)72(52)117)136-61-33-89(133,63(113)37-111)32-48-69(61)76(121)71-70(74(48)119)73(118)47-11-7-15-60(134-4)68(47)75(71)120/h5-7,10-12,15-19,34-35,39-41,50-59,61-62,67,72,95,110-112,117,119,121,133H,8-9,13-14,20-33,36-38H2,1-4H3,(H,93,96)(H,97,114)(H,98,115)(H,99,123)(H,100,128)(H,101,127)(H,102,126)(H,103,122)(H,104,125)(H,105,124)(H,106,129)(H4,90,91,94)(H3,92,107,132)/t41-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,61-,62?,67-,72+,89-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CSC1CC(=O)N(CCC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)C(CSC1CC(=O)N(CCC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NNC(N)=O GXHUZLBELGNRQM-MUWSFTBMSA-N . PDC_00020 [d-Cys⁶-des-Gly¹⁰-Pro⁹-NH₂]-GnRH-Dox Investigative . 1865.999 . C88H108N18O26S 692.06 1864.740287 -3.7118 133 21 29 43 "InChI=1S/C88H108N18O26S/c1-40(2)26-53(79(121)98-51(13-8-23-93-87(90)91)85(127)105-24-9-14-59(105)77(89)119)99-84(126)58(104-80(122)54(27-42-16-18-45(109)19-17-42)100-83(125)57(36-107)103-81(123)55(28-43-34-94-49-12-6-5-10-46(43)49)101-82(124)56(29-44-35-92-39-95-44)102-78(120)50-20-21-64(111)96-50)38-133-62-31-66(113)106(86(62)128)25-22-65(112)97-52-30-67(131-41(3)72(52)114)132-61-33-88(129,63(110)37-108)32-48-69(61)76(118)71-70(74(48)116)73(115)47-11-7-15-60(130-4)68(47)75(71)117/h5-7,10-12,15-19,34-35,39-41,50-59,61-62,67,72,94,107-109,114,116,118,129H,8-9,13-14,20-33,36-38H2,1-4H3,(H2,89,119)(H,92,95)(H,96,111)(H,97,112)(H,98,121)(H,99,126)(H,100,125)(H,101,124)(H,102,120)(H,103,123)(H,104,122)(H4,90,91,93)/t41-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,61-,62?,67-,72+,88-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CSC1CC(=O)N(CCC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)C(CSC1CC(=O)N(CCC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O PLKDSICUDXNPNP-BLGROPQHSA-N . PDC_00021 [d-Cys⁶-des-Gly¹⁰-Pro⁹-NHEt]-GnRH-Dox Investigative . 1880.026 . C89H110N18O26S 678.07 1878.755937 -3.4511 134 21 29 43 "InChI=1S/C89H110N18O26S/c1-41(2)27-54(79(121)99-52(14-9-24-94-88(90)91)86(128)106-25-10-15-60(106)85(127)92-4)100-84(126)59(105-80(122)55(28-43-17-19-46(110)20-18-43)101-83(125)58(37-108)104-81(123)56(29-44-35-95-50-13-7-6-11-47(44)50)102-82(124)57(30-45-36-93-40-96-45)103-78(120)51-21-22-65(112)97-51)39-134-63-32-67(114)107(87(63)129)26-23-66(113)98-53-31-68(132-42(3)73(53)115)133-62-34-89(130,64(111)38-109)33-49-70(62)77(119)72-71(75(49)117)74(116)48-12-8-16-61(131-5)69(48)76(72)118/h6-8,11-13,16-20,35-36,40-42,51-60,62-63,68,73,95,108-110,115,117,119,130H,9-10,14-15,21-34,37-39H2,1-5H3,(H,92,127)(H,93,96)(H,97,112)(H,98,113)(H,99,121)(H,100,126)(H,101,125)(H,102,124)(H,103,120)(H,104,123)(H,105,122)(H4,90,91,94)/t42-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,62-,63?,68-,73+,89-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CSC1CC(=O)N(CCC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NC [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)C(CSC1CC(=O)N(CCC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC NIFIMQZTUHDOHF-UZHJNFHLSA-N . PDC_00022 [GG]PDIP-alk-PQ Investigative . 4428.349 . C203H333N53O53S2 1655.71 4425.443275 -10.1719 311 55 65 105 "InChI=1S/C203H333N53O53S2/c1-23-116(15)168-197(300)236-134(53-31-39-78-208)178(281)227-132(51-29-37-76-206)180(283)238-143(88-112(7)8)187(290)240-142(87-111(5)6)186(289)233-139(68-71-166(272)273)182(285)245-150(106-258)174(277)221-99-161(267)218-101-163(269)225-149(105-257)173(276)220-98-160(266)216-100-162(268)223-121(20)201(304)255-84-45-57-154(255)195(298)243-145(90-114(11)12)188(291)241-147(92-123-59-63-127(260)64-60-123)191(294)231-130(49-27-35-74-204)176(279)229-136(55-33-41-80-210)184(287)249-171(119(18)26-4)200(303)251-169(117(16)24-2)198(301)237-135(54-32-40-79-209)179(282)228-133(52-30-38-77-207)181(284)239-144(89-113(9)10)190(293)247-153(194(297)235-140(69-72-167(274)275)183(286)246-151(107-259)203(306)307)110-311-310-109-152(226-164(270)102-217-158(264)96-215-159(265)97-219-165(271)104-254-103-126(252-253-254)108-309-86-73-157(263)213-82-43-47-120(19)222-141-95-129(308-22)94-125-48-44-83-214-172(125)141)193(296)234-138(67-70-156(212)262)175(278)224-122(21)202(305)256-85-46-58-155(256)196(299)244-146(91-115(13)14)189(292)242-148(93-124-61-65-128(261)66-62-124)192(295)232-131(50-28-36-75-205)177(280)230-137(56-34-42-81-211)185(288)248-170(118(17)25-3)199(302)250-168/h44,48,59-66,83,94-95,103,111-122,130-140,142-155,168-171,222,257-261H,23-43,45-47,49-58,67-82,84-93,96-102,104-110,204-211H2,1-22H3,(H2,212,262)(H,213,263)(H,215,265)(H,216,266)(H,217,264)(H,218,267)(H,219,271)(H,220,276)(H,221,277)(H,223,268)(H,224,278)(H,225,269)(H,226,270)(H,227,281)(H,228,282)(H,229,279)(H,230,280)(H,231,294)(H,232,295)(H,233,289)(H,234,296)(H,235,297)(H,236,300)(H,237,301)(H,238,283)(H,239,284)(H,240,290)(H,241,291)(H,242,292)(H,243,298)(H,244,299)(H,245,285)(H,246,286)(H,247,293)(H,248,288)(H,249,287)(H,250,302)(H,251,303)(H,272,273)(H,274,275)(H,306,307)/t116-,117-,118-,119-,120?,121-,122-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,168-,169-,170-,171-/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)Cn2cc(COCCC(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)nn2)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO[H])C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC1=O [H]NCCCCC1NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CCC(=O)N[H])NC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)Cn2cc(COCCC(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)nn2)CSSCC(C(=O)NC(CCC(=O)O)C(=O)NC(CO[H])C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC1=O SSUJGWHUNSNJLP-BAOKRRICSA-N . PDC_00023 ¹¹¹In-DTPA-octreotide Approved . 1502.5 CHEMBL1200642 C63H84InN13O19S2 553 2590 . 98 14 25 31 "InChI=1S/C63H87N13O19S2.In/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50;/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88);/q;+3/p-3/t37-,38-,44+,45-,46+,47-,48-,49+,50+,56+;/m1./s1/i;1-4" C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[111In+3] CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3] ONJXCGCIKIYAPL-MLRSDOHDSA-K "2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;indium-111(3+)" PDC_00024 ¹⁵⁹Tb-PSMA-617 Investigative . 1198.055347 . C49H68N9O16Tb 373.68 1197.403749 -4.3821 75 8 17 27 "InChI=1S/C49H71N9O16.Tb/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+3/p-3/t32?,35?,37-,38-,39-;/m0./s1/i;1+0" O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)[O-])CC1.[159Tb+3] O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC2CCC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)[O-])CC1.[Tb+3] QHGPVBBCSPAXJO-AEZOVMKWSA-K . PDC_00025 ¹⁶¹Tb-PSMA-617 Investigative . 1200.05757 . C49H68N9O16Tb 373.68 1199.405972 -4.3821 75 8 17 27 "InChI=1S/C49H71N9O16.Tb/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+3/p-3/t32?,35?,37-,38-,39-;/m0./s1/i;1+2" O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)[O-])CC1.[161Tb+3] O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC2CCC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)[O-])CC1.[Tb+3] QHGPVBBCSPAXJO-IOCOTODDSA-K . PDC_00026 ¹⁷⁵Lu-PSMA-617 Investigative . 1214.070772 . C49H68LuN9O16 373.68 1213.419174 -4.3821 75 8 17 27 "InChI=1S/C49H71N9O16.Lu/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+3/p-3/t32?,35?,37-,38-,39-;/m0./s1/i;1+0" O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)[O-])CC1.[175Lu+3] O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC2CCC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)[O-])CC1.[Lu+3] RSTDSVVLNYFDHY-AEZOVMKWSA-K . PDC_00027 ¹⁷⁷Lu-DOTATATE Approved . 1609.5 CHEMBL4302409 C65H87LuN14O19S2 557 2690 . 101 14 26 23 "InChI=1S/C65H90N14O19S2.Lu/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+2" C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O.[177Lu+3] CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(C(C)O)C(=O)O)O.[Lu+3] MXDPZUIOZWKRAA-PRDSJKGBSA-K "2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium-177(3+)" PDC_00028 ¹⁷⁷Lu-PSMA I&T Phase 2 SN38-HKD 1672.306758 . C63H89ILuN11O23 526.71 1671.461509 -3.9903 99 13 22 45 "InChI=1S/C63H92IN11O23.Lu/c64-42-34-41(18-21-49(42)76)36-46(67-52(79)22-20-48(62(96)97)75-32-30-73(38-55(84)85)28-26-72(37-54(82)83)27-29-74(31-33-75)39-56(86)87)57(88)69-47(35-40-12-4-3-5-13-40)58(89)68-43(59(90)91)14-8-10-24-65-50(77)16-6-1-2-7-17-51(78)66-25-11-9-15-44(60(92)93)70-63(98)71-45(61(94)95)19-23-53(80)81;/h3-5,12-13,18,21,34,43-48,76H,1-2,6-11,14-17,19-20,22-33,35-39H2,(H,65,77)(H,66,78)(H,67,79)(H,68,89)(H,69,88)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H2,70,71,98);/q;+3/p-3/t43-,44+,45+,46-,47-,48?;/m1./s1/i;1+2" O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CCC(=O)N[C@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CCN(CC(=O)[O-])CC1.[177Lu+3] O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CCC(=O)NC(Cc2ccc(O)c(I)c2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CCN(CC(=O)[O-])CC1.[Lu+3] KRNMXHUBVUCLIL-SBSBNCQZSA-K . PDC_00029 ¹⁷⁷Lu-PSMA-617 Approved . 1216.1 CHEMBL4594406 C49H68LuN9O16 374 1860 . 75 8 20 24 "InChI=1S/C49H71N9O16.Lu/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+3/p-3/t32?,35?,37-,38-,39-;/m0./s1/i;1+2" C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.[177Lu+3] C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O.[Lu+3] RSTDSVVLNYFDHY-IOCOTODDSA-K "2-[4-[2-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium-177(3+)" PDC_00031 ¹⁸F-fallypride Investigative . 363.5 . C20H29FN2O3 50.8 449 3.3 26 1 5 10 "InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1/i21-1" COC1=CC(=CC(=C1OC)C(=O)NC[C@@H]2CCCN2CC=C)CCC[18F] COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)CCCF OABRYNHZQBZDMG-DLGGVWGKSA-N "5-(3-(18F)fluoranylpropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide" PDC_00032 ¹⁸F-PSMA-1007 Investigative . 1031 . C49H55FN8O16 386 1970 1.7 74 12 18 30 "InChI=1S/C49H55FN8O16/c50-38-18-14-32(26-52-38)43(66)54-34(16-20-40(61)62)46(69)55-33(15-19-39(59)60)44(67)53-25-27-8-12-30(13-9-27)42(65)56-37(24-28-10-11-29-5-1-2-6-31(29)23-28)45(68)51-22-4-3-7-35(47(70)71)57-49(74)58-36(48(72)73)17-21-41(63)64/h1-2,5-6,8-14,18,23,26,33-37H,3-4,7,15-17,19-22,24-25H2,(H,51,68)(H,53,67)(H,54,66)(H,55,69)(H,56,65)(H,59,60)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H2,57,58,74)/t33-,34-,35-,36-,37-/m0/s1" C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C3=CC=C(C=C3)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C4=CN=C(C=C4)F C1=CC=C2C=C(C=CC2=C1)CC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3=CC=C(C=C3)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C4=CN=C(C=C4)F RFFFFGRYVZESLB-LTLCPEALSA-N (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid PDC_00033 ²²⁵Ac-DOTATOC Investigative . 1643.66423 . C65H89AcN14O18S2 488.88 1642.615299 -7.471 100 14 25 26 "InChI=1S/C65H92N14O18S2.Ac/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1-2" C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.[225Ac+3] CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1.[Ac+3] QQUNOHBPISAXDB-FIYGWYQWSA-K . PDC_00034 ²²⁵Ac-PSMA-617 Phase 1 . 1491.2 . C49H68Ac2N9O16-3 374 1860 . 76 8 20 24 "InChI=1S/C49H71N9O16.2Ac/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);;/p-3/t32?,35?,37-,38-,39-;;/m0../s1/i;1-2;" C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.[Ac].[225Ac] C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O.[Ac].[Ac] LJTVHUVVWUVGKW-NGDIJDEWSA-K "actinium;actinium-225;2-[4-[2-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate" PDC_00035 ⁶⁴Cu-NODAGA-E[c(RGDyK)]2 Investigative . 1769.736764 . C74H108CuN22O25 744.44 1768.715361 -11.01476 122 24 27 40 "InChI=1S/C74H110N22O25.Cu/c75-73(76)81-25-5-9-45-64(112)83-37-57(101)86-52(35-59(103)104)70(118)92-50(33-41-11-15-43(97)16-12-41)68(116)90-47(66(114)88-45)7-1-3-23-79-55(99)21-19-49(85-56(100)22-20-54(72(120)121)96-31-29-94(39-61(107)108)27-28-95(30-32-96)40-62(109)110)63(111)80-24-4-2-8-48-67(115)89-46(10-6-26-82-74(77)78)65(113)84-38-58(102)87-53(36-60(105)106)71(119)93-51(69(117)91-48)34-42-13-17-44(98)18-14-42;/h11-18,45-54,97-98H,1-10,19-40H2,(H,79,99)(H,80,111)(H,83,112)(H,84,113)(H,85,100)(H,86,101)(H,87,102)(H,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,118)(H,93,119)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,120,121)(H4,75,76,81)(H4,77,78,82);/q;+2/p-2/t45-,46+,47-,48+,49+,50+,51-,52-,53+,54?;/m0./s1/i;1+0" N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CC[C@@H](NC(=O)CCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NCCCC[C@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.[64Cu+2] N=C(N)NCCCC1NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NCCCCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC2=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O.[Cu+2] BWEMPPCXJUUKSI-AQFSNYEKSA-L . PDC_00036 ⁶⁷Ga-MMC(TMZ)-TOC Investigative . 1690.76198 . C73H97GaN20O19S2 562.07 1689.596008 -7.292 115 14 31 34 "InChI=1S/C73H100N20O19S2.Ga/c1-43(95)56(39-94)82-70(109)58-41-114-113-40-57(69(108)80-54(32-46-16-18-48(97)19-17-46)67(106)81-55(33-47-34-76-51-14-8-7-13-50(47)51)68(107)79-52(15-9-10-21-74)65(104)85-62(44(2)96)72(111)84-58)83-66(105)53(31-45-11-5-4-6-12-45)78-59(99)36-90-25-29-91(37-60(100)101)27-23-89(24-28-92(30-26-90)38-61(102)103)35-49(98)20-22-75-71(110)63-64-86-87-88(3)73(112)93(64)42-77-63;/h4-8,11-14,16-19,34,42-44,52-58,62,76,94-96H,9-10,15,20-33,35-41,74H2,1-3H3,(H12,75,78,79,80,81,82,83,84,85,97,99,100,101,102,103,104,105,106,107,108,109,110,111);/q;+3/p-3/t43-,44-,52+,53+,54+,55-,56-,57-,58+,62+;/m1./s1/i;1-2" [68Ga+3].[H]NCCCC[C@@H]1NC(=O)[C@@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)CC[N-]C(=O)c3ncn4c(=O)n(C)nnc34)CCN(CC(=O)[O-])CC2)CSSC[C@@H](C(=O)N[C@]([H])(CO)[C@@H](C)O[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC1=O [Ga+3].[H]NCCCCC1NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)CC[N-]C(=O)c3ncn4c(=O)n(C)nnc34)CCN(CC(=O)[O-])CC2)CSSCC(C(=O)NC([H])(CO)C(C)O[H])NC(=O)C([H])(C(C)O[H])NC1=O HXHCIOGFTMCNCX-LGDRYCMYSA-K . PDC_00037 ⁶⁸Ga-DOTA-GIP1234 Investigative . 5160.69698 . C232H347GaN54O71S2 1936.43 5157.392342 -18.2886 360 58 74 175 "InChI=1S/C232H350N54O71S2.Ga/c1-15-19-20-21-22-23-24-25-26-27-28-29-36-62-180(297)252-158(231(352)353)73-79-179(296)240-85-44-41-57-152(257-215(336)165(110-188(308)309)266-204(325)151(56-40-43-84-234)254-199(320)135(12)251-223(344)193(130(7)16-2)278-220(341)171(125-290)270-212(333)161(106-141-65-69-146(293)70-66-141)264-216(337)166(111-189(310)311)267-218(339)170(124-289)273-225(346)195(132(9)18-4)277-217(338)162(105-139-51-34-31-35-52-139)268-226(347)196(137(14)291)275-184(301)118-244-201(322)153(74-80-185(302)303)255-198(319)134(11)249-200(321)148(235)103-140-63-67-145(292)68-64-140)209(330)276-194(131(8)17-3)224(345)269-164(108-143-113-238-127-246-143)214(335)260-155(72-78-178(237)295)206(327)258-154(71-77-177(236)294)205(326)259-156(75-81-186(304)305)207(328)263-160(104-138-49-32-30-33-50-138)211(332)261-157(76-82-187(306)307)208(329)265-163(107-142-112-241-149-54-38-37-53-147(142)149)213(334)262-159(102-129(5)6)210(331)256-150(55-39-42-83-233)203(324)250-133(10)197(318)243-115-181(298)242-116-183(300)253-167(109-144-114-239-128-247-144)228(349)283-86-45-58-173(283)221(342)271-168(122-287)202(323)245-117-182(299)248-136(13)227(348)285-88-47-60-175(285)230(351)286-89-48-61-176(286)229(350)284-87-46-59-174(284)222(343)272-169(123-288)219(340)274-172(232(354)355)126-358-99-101-359(356,357)100-98-279-90-92-280(119-190(312)313)94-96-282(121-192(316)317)97-95-281(93-91-279)120-191(314)315;/h30-35,37-38,49-54,63-70,112-114,127-137,148,150-176,193-196,241,287-293H,15-29,36,39-48,55-62,71-111,115-126,233-235H2,1-14H3,(H2,236,294)(H2,237,295)(H,238,246)(H,239,247)(H,240,296)(H,242,298)(H,243,318)(H,244,322)(H,245,323)(H,248,299)(H,249,321)(H,250,324)(H,251,344)(H,252,297)(H,253,300)(H,254,320)(H,255,319)(H,256,331)(H,257,336)(H,258,327)(H,259,326)(H,260,335)(H,261,332)(H,262,334)(H,263,328)(H,264,337)(H,265,329)(H,266,325)(H,267,339)(H,268,347)(H,269,345)(H,270,333)(H,271,342)(H,272,343)(H,273,346)(H,274,340)(H,275,301)(H,276,330)(H,277,338)(H,278,341)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,352,353)(H,354,355);/q;+3/p-3/t130-,131-,132-,133-,134-,135-,136-,137+,148-,150-,151-,152-,153-,154-,155-,156-,157-,158?,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,193-,194-,195-,196-;/m0./s1/i;1-2" [68Ga+3].[H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O[H])cc1)N[H])[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CSCCS(=O)(=O)CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(=O)O)[C@@H](C)CC [Ga+3].[H]NCCCCC(NC(=O)C(C)NC(=O)C([H])(NC(=O)C(CO[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CC(=O)O)NC(=O)C(CO[H])NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(Cc1ccc(O[H])cc1)N[H])C(C)O[H])C(C)CC)C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)NC([H])(C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CCC(=O)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NCC(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CSCCS(=O)(=O)CCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(=O)O)C(C)CC FWDCUKYFOBXRAS-CXDUGLPRSA-K . PDC_00038 ⁶⁸Ga-DOTANOC Phase 1 . 1520.6 . C69H91GaN14O17S2 519 2720 . 103 13 24 23 "InChI=1S/C69H94N14O17S2.Ga/c1-42(85)55(39-84)76-68(99)57-41-102-101-40-56(77-64(95)52(31-44-13-4-3-5-14-44)72-58(87)35-80-23-25-81(36-59(88)89)27-29-83(38-61(92)93)30-28-82(26-24-80)37-60(90)91)67(98)75-53(32-46-17-12-16-45-15-6-7-18-48(45)46)66(97)74-54(33-47-34-71-50-20-9-8-19-49(47)50)65(96)73-51(21-10-11-22-70)63(94)79-62(43(2)86)69(100)78-57;/h3-9,12-20,34,42-43,51-57,62,71,84-86H,10-11,21-33,35-41,70H2,1-2H3,(H,72,87)(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,77,95)(H,78,100)(H,79,94)(H,88,89)(H,90,91)(H,92,93);/q;+3/p-3/t42-,43-,51+,52-,53+,54-,55-,56+,57+,62+;/m1./s1/i;1-2" C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CCN(CC7)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[68Ga+3] CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)NC(=O)C(CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CCN(CC7)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[Ga+3] WLCSPWJAQXJSCS-ZALMWWTDSA-K "2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)" PDC_00039 ⁶⁸Ga-DOTATATE Approved . 1500.5 CHEMBL4297340 C65H87GaN14O19S2 557 2690 . 101 14 26 23 "InChI=1S/C65H90N14O19S2.Ga/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1-2" C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O.[68Ga+3] CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(C(C)O)C(=O)O)O.[Ga+3] XBJPSVQFCQFGDC-WSCOIBMGSA-K "2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)" PDC_00041 ⁶⁸Ga-NODAGA-E[c(RGDyK)]2 Phase 3 . 1772.72698 . C74H107GaN22O25 747.27 1771.705752 -12.72776 122 23 28 40 "InChI=1S/C74H110N22O25.Ga/c75-73(76)81-25-5-9-45-64(112)83-37-57(101)86-52(35-59(103)104)70(118)92-50(33-41-11-15-43(97)16-12-41)68(116)90-47(66(114)88-45)7-1-3-23-79-55(99)21-19-49(85-56(100)22-20-54(72(120)121)96-31-29-94(39-61(107)108)27-28-95(30-32-96)40-62(109)110)63(111)80-24-4-2-8-48-67(115)89-46(10-6-26-82-74(77)78)65(113)84-38-58(102)87-53(36-60(105)106)71(119)93-51(69(117)91-48)34-42-13-17-44(98)18-14-42;/h11-18,45-54,97-98H,1-10,19-40H2,(H,79,99)(H,80,111)(H,83,112)(H,84,113)(H,85,100)(H,86,101)(H,87,102)(H,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,118)(H,93,119)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,120,121)(H4,75,76,81)(H4,77,78,82);/q;+3/p-3/t45-,46+,47-,48+,49+,50+,51-,52-,53+,54?;/m0./s1/i;1-2" N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CC[C@@H](NC(=O)CCC(C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NCCCC[C@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.[68Ga+3] N=C(N)NCCCC1NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCC(C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NCCCCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC2=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O.[Ga+3] FAEOQFNFVGFNHV-AKIYZZNHSA-K . PDC_00042 ⁶⁸Ga-PSMA HBED-CC Investigative cRGD-SMCC-DM1 1011.90898 . C44H59GaN6O17 378.56 1011.32165 -2.8304 68 9 16 35 "InChI=1S/C44H62N6O17.Ga/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);/q;+3/p-3/t32-,33-;/m0./s1/i;1-2" [68Ga+3].[H][C@@](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)[O-])Cc2cc(CCC(=O)[O-])ccc2O)CC(=O)[O-])c1)(NC(=O)N[C@@]([H])(CCC(=O)O)C(=O)O)C(=O)O [Ga+3].[H]C(CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)[O-])Cc2cc(CCC(=O)[O-])ccc2O)CC(=O)[O-])c1)(NC(=O)NC([H])(CCC(=O)O)C(=O)O)C(=O)O AEBYHKKMCWUMKX-LNTZDJBBSA-K . PDC_00043 ⁶⁸Ga-PSMA-11 Approved . 1011.9 CHEMBL5095039 C44H59GaN6O17 381 1610 . 68 9 19 33 "InChI=1S/C44H62N6O17.Ga/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);/q;+3/p-3/t32-,33-;/m0./s1/i;1-2" [H+].C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)[O-])CC(=O)[O-])CC(=O)[O-])[O-].[68Ga+3] [H+].C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)[O-])CC(=O)[O-])CC(=O)[O-])[O-].[Ga+3] AEBYHKKMCWUMKX-LNTZDJBBSA-K "2-[[5-[3-[[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2-oxidophenyl]methyl-[2-[[5-(2-carboxyethyl)-2-oxidophenyl]methyl-(carboxylatomethyl)amino]ethyl]amino]acetate;gallium-68(3+);hydron" PDC_00044 ⁶⁸Ga-PSMA-617 Phase 2/3 . 1107 CHEMBL4650357 C49H68GaN9O16 374 1860 . 75 8 20 24 "InChI=1S/C49H71N9O16.Ga/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+3/p-3/t32?,35?,37-,38-,39-;/m0./s1/i;1-2" C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.[68Ga+3] C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O.[Ga+3] PAXMZYRHVDZFFV-DCZFPAOOSA-K "2-[4-[2-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)" PDC_00045 ⁹⁰Y-DOTATOC Phase 2 . 1508.5 CHEMBL4297342 C65H89N14O18S2Y 540 2600 . 100 14 25 23 "InChI=1S/C65H92N14O18S2.Y/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1+1" C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[90Y+3] CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[Y+3] DUSFGVAHRFYHFD-CEKOMBBOSA-K "2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium-90(3+)" PDC_00046 ^99mTc-3PRGD2 Phase 3 . 3034.913255 . C122H173N26Na3O46PS3Tc+5 1011.91 3032.962521 -9.11716 202 26 49 90 "InChI=1S/C98H152N25O32.C18H13O9PS3.C6H11NO5.3Na.Tc/c99-97(100)109-30-11-19-69-89(136)112-64-83(128)115-76(61-85(130)131)95(142)121-74(59-66-13-3-1-4-14-66)93(140)119-71(91(138)117-69)17-7-9-28-104-80(125)25-35-144-41-47-150-53-56-153-50-44-147-38-32-106-79(124)24-22-73(114-82(127)27-37-146-43-49-152-55-58-154-51-45-148-39-33-107-87(134)68-21-23-78(123-103)111-63-68)88(135)108-34-40-149-46-52-155-57-54-151-48-42-145-36-26-81(126)105-29-10-8-18-72-92(139)118-70(20-12-31-110-98(101)102)90(137)113-65-84(129)116-77(62-86(132)133)96(143)122-75(94(141)120-72)60-67-15-5-2-6-16-67;19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;8-2-6(3-9,4-10)7-1-5(11)12;;;;/h1-6,13-16,21,23,63,69-77H,7-12,17-20,22,24-62,64-65H2,(H,104,125)(H,105,126)(H,106,124)(H,107,134)(H,108,135)(H,112,136)(H,113,137)(H,114,127)(H,115,128)(H,116,129)(H,117,138)(H,118,139)(H,119,140)(H,120,141)(H,121,142)(H,122,143)(H,130,131)(H,132,133)(H4,99,100,109)(H4,101,102,110);1-2,4-8,10-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);7-8H,1-4H2,(H,11,12);;;;/q-1;;-2;3*+1;+8/p-3/t69-,70-,71-,72-,73?,74+,75+,76-,77-;;;;;;/m0....../s1/i;;;;;;1+1" [H][N+]12CC(=O)O[99Tc+4]13(N=Nc1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC4=O)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC4=O)cn1)([PH](C1=CC(S(=O)(=O)O[Na])=C=C=C1)(c1cccc(S(=O)(=O)O[Na])c1)c1cccc(S(=O)(=O)O[Na])c1)OCC2(CO)CO3 [H][N+]12CC(=O)O[Tc+4]13(N=Nc1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCC4NC(=O)C(Cc5ccccc5)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC4=O)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCCC4NC(=O)C(Cc5ccccc5)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC4=O)cn1)([PH](C1=CC(S(=O)(=O)O[Na])=C=C=C1)(c1cccc(S(=O)(=O)O[Na])c1)c1cccc(S(=O)(=O)O[Na])c1)OCC2(CO)CO3 MBMQOICTPCRJTG-HVBLYYOJSA-K . PDC_00047 ^99mTc-HYNIC-CLB-c(NGR) Investigative . 1569.439255 . C59H90Cl2N20O16S2Tc+4 526.72 1567.470275 -3.05413 100 15 25 36 "InChI=1S/C43H63Cl2N16O8S2.C16H28N4O8.Tc/c44-14-19-61(20-15-45)28-11-8-26(9-12-28)5-1-2-16-51-29(6-3-17-52-38(65)27-10-13-35(60-50)54-22-27)40(67)59-33-25-71-70-24-32(37(47)64)58-41(68)30(7-4-18-53-43(48)49)56-36(63)23-55-39(66)31(21-34(46)62)57-42(33)69;21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h8-13,22,29-33,51H,1-7,14-21,23-25H2,(H2,46,62)(H2,47,64)(H,52,65)(H,55,66)(H,56,63)(H,57,69)(H,58,68)(H,59,67)(H4,48,49,53);1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q-1;;+6/p-1/t29?,30-,31?,32?,33+;;/m1../s1/i;;1+1" N=C(N)NCCC[C@H]1NC(=O)CNC(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)C(CCCNC(=O)c2ccc(/N=N/[99Tc+4]OC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nc2)NCCCCc2ccc(N(CCCl)CCCl)cc2)CSSCC(C(N)=O)NC1=O N=C(N)NCCCC1NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCCNC(=O)c2ccc(N=N[Tc+4]OC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nc2)NCCCCc2ccc(N(CCCl)CCCl)cc2)CSSCC(C(N)=O)NC1=O KAYQQAQHVPVTTG-FVCIJIEZSA-M . PDC_00048 ^99mTc-octreotide Investigative . 1501.548255 . C65H89N14O17S2Tc 468.65 1500.503409 -7.1791 99 13 24 26 "InChI=1S/C65H92N14O17S2.Tc/c1-40(81)51(37-80)72-64(95)53-39-98-97-38-52(73-60(91)48(29-42-13-5-3-6-14-42)68-54(83)33-76-21-23-77(34-55(84)85)25-27-79(36-57(88)89)28-26-78(24-22-76)35-56(86)87)63(94)70-49(30-43-15-7-4-8-16-43)61(92)71-50(31-44-32-67-46-18-10-9-17-45(44)46)62(93)69-47(19-11-12-20-66)59(90)75-58(41(2)82)65(96)74-53;/h3-10,13-18,32,40-41,47-53,58,67,80-82H,11-12,19-31,33-39,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,95)(H,73,91)(H,74,96)(H,75,90)(H,84,85)(H,86,87)(H,88,89);/q;+3/p-3/t40-,41-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1+1" C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.[99Tc+3] CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1.[Tc+3] QGMWFYCONBLVKO-OWPSMEKESA-K . PDC_00049 ^DT7-SS-DOX Investigative . 1625.806 . C74H96N16O22S2 609.37 1624.632651 -1.7585 114 19 27 40 "InChI=1S/C74H96N16O22S2/c1-6-34(2)59(89-65(100)35(3)83-66(101)43(75)23-38-28-78-32-81-38)70(105)87-47(22-37-14-16-40(92)17-15-37)71(106)90-20-9-12-49(90)69(104)85-44(11-8-19-80-73(76)77)67(102)86-46(24-39-29-79-33-82-39)68(103)88-48(72(107)108)31-114-113-21-18-53(94)84-45-25-54(111-36(4)60(45)95)112-51-27-74(109,52(93)30-91)26-42-56(51)64(99)58-57(62(42)97)61(96)41-10-7-13-50(110-5)55(41)63(58)98/h7,10,13-17,28-29,32-36,43-49,51,54,59-60,91-92,95,97,99,109H,6,8-9,11-12,18-27,30-31,75H2,1-5H3,(H,78,81)(H,79,82)(H,83,101)(H,84,94)(H,85,104)(H,86,102)(H,87,105)(H,88,103)(H,89,100)(H,107,108)(H4,76,77,80)/t34-,35-,36+,43-,44-,45+,46-,47-,48-,49-,51+,54+,59-,60-,74+/m1/s1" [H]N/C(N)=N/CCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(O[H])cc1)NC(=O)[C@]([H])(NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1cn([H])cn1)N[H])[C@H](C)CC)C(=O)N[C@H](Cc1cn([H])cn1)C(=O)N[C@H](CSSCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)C(=O)O [H]NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(C)NC(=O)C(Cc1cn([H])cn1)N[H])C(C)CC)C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CSSCCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)O PLAVXKSJAMGNIA-TVVSECAPSA-N . PDC_00050 ^LT7-SS-DOX Investigative . 1625.806 . C74H96N16O22S2 609.37 1624.632651 -1.7585 114 19 27 40 "InChI=1S/C74H96N16O22S2/c1-6-34(2)59(70(105)87-47(22-37-14-16-40(92)17-15-37)71(106)90-20-9-12-49(90)69(104)85-44(11-8-19-80-73(76)77)67(102)88-48(72(107)108)24-39-29-79-33-82-39)89-65(100)35(3)83-68(103)46(23-38-28-78-32-81-38)86-66(101)43(75)31-114-113-21-18-53(94)84-45-25-54(111-36(4)60(45)95)112-51-27-74(109,52(93)30-91)26-42-56(51)64(99)58-57(62(42)97)61(96)41-10-7-13-50(110-5)55(41)63(58)98/h7,10,13-17,28-29,32-36,43-49,51,54,59-60,91-92,95,97,99,109H,6,8-9,11-12,18-27,30-31,75H2,1-5H3,(H,78,81)(H,79,82)(H,83,103)(H,84,94)(H,85,104)(H,86,101)(H,87,105)(H,88,102)(H,89,100)(H,107,108)(H4,76,77,80)/t34-,35-,36-,43-,44-,45-,46-,47-,48-,49-,51-,54-,59-,60+,74-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CSSCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)N[H])[C@@H](C)CC)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)O [H]NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(C)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CSSCCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)N[H])C(C)CC)C(=O)NC(Cc1cn([H])cn1)C(=O)O IJUAPUIJMWHUBY-KPCBUDOGSA-N . PDC_00051 1131-MMAE Investigative . 2371.92 . C108H175N23O30S3 801.87 2370.203734 -1.6044 164 24 34 56 "InChI=1S/C108H175N23O30S3/c1-21-58(10)88(76(159-19)48-80(137)130-45-31-36-75(130)90(160-20)59(11)91(140)114-60(12)89(139)66-32-24-22-25-33-66)128(17)105(154)83(56(6)7)124-103(152)87(57(8)9)129(18)108(158)161-50-65-38-40-67(41-39-65)116-94(143)70(35-30-43-113-107(112)157)118-99(148)82(55(4)5)123-79(136)37-26-23-29-44-131-81(138)49-77(104(131)153)162-51-68(110)93(142)121-73-52-163-164-53-74(106(155)156)122-101(150)85(63(15)133)127-102(151)86(64(16)134)126-96(145)71(46-54(2)3)119-92(141)61(13)115-100(149)84(62(14)132)125-97(146)72(47-78(111)135)120-95(144)69(117-98(73)147)34-27-28-42-109/h22,24-25,32-33,38-41,54-64,68-77,82-90,132-134,139H,21,23,26-31,34-37,42-53,109-110H2,1-20H3,(H2,111,135)(H,114,140)(H,115,149)(H,116,143)(H,117,147)(H,118,148)(H,119,141)(H,120,144)(H,121,142)(H,122,150)(H,123,136)(H,124,152)(H,125,146)(H,126,145)(H,127,151)(H,155,156)(H3,112,113,157)/t58-,59+,60+,61-,62+,63+,64+,68+,69-,70-,71-,72+,73-,74-,75-,76+,77?,82?,83-,84-,85-,86+,87-,88-,89+,90+/m0/s1" [H]N[C@H](CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@@]3([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@]([H])([C@@H](C)O)NC(=O)[C@@]([H])([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@]([H])([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O [H]NC(CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N3CCCC3([H])C(OC)C(C)C(=O)NC(C)C(O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O)C(=O)NC1CSSCC(C(=O)O)NC(=O)C([H])(C(C)O)NC(=O)C([H])(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([H])(C(C)O)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC1=O ZYEDNMZTAWKWAU-KTNMFYJSSA-N . PDC_00052 5-Fu-FF Investigative . 603.563 . C30H26FN5O8 193.5 603.176541 1.7854 44 4 8 12 "InChI=1S/C30H26FN5O8/c31-22-17-35(30(42)34-27(22)38)16-21-12-11-20(15-25(21)36(43)44)26(37)32-23(13-18-7-3-1-4-8-18)28(39)33-24(29(40)41)14-19-9-5-2-6-10-19/h1-12,15,17,23-24H,13-14,16H2,(H,32,37)(H,33,39)(H,40,41)(H,34,38,42)" O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccc(Cn2cc(F)c(=O)[nH]c2=O)c([N+](=O)[O-])c1 O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccc(Cn2cc(F)c(=O)[nH]c2=O)c([N+](=O)[O-])c1 MUYAWXDYNMETEW-UHFFFAOYSA-N . PDC_00053 ABD-RGDK-DOXO Investigative . 7614.617 . C334H534N92O107S2 3205.44 7609.861381 -35.3202 535 107 115 270 "InChI=1S/C334H534N92O107S2/c1-40-170(27)268(325(523)411-207(115-160(7)8)303(501)375-172(29)276(474)371-173(30)282(480)413-221(120-165(17)18)328(526)425-111-66-80-229(425)320(518)369-140-242(445)358-137-239(442)360-142-244(447)380-223(150-428)288(486)363-138-240(443)356-135-237(440)359-141-243(446)379-222(149-427)287(485)364-139-241(444)357-136-238(441)361-143-245(448)381-225(152-430)317(515)414-226(153-431)318(516)387-191(77-63-107-353-331(346)347)284(482)365-145-246(449)378-218(128-256(463)464)311(509)397-204(330(528)529)76-53-60-106-341)421-315(513)215(124-184-134-352-157-370-184)407-305(503)209(117-162(11)12)400-295(493)194(72-49-56-102-337)390-304(502)208(116-161(9)10)398-280(478)177(34)374-292(490)202(93-97-254(459)460)396-321(519)264(166(19)20)416-249(452)147-366-285(483)200(91-95-252(455)456)395-323(521)267(169(25)26)419-327(525)270(179(36)434)422-300(498)197(75-52-59-105-340)385-277(475)174(31)372-290(488)192(70-47-54-100-335)389-310(508)217(127-235(345)438)412-326(524)269(171(28)41-2)420-314(512)211(119-164(15)16)402-297(495)199(79-65-109-355-333(350)351)388-293(491)193(71-48-55-101-336)391-307(505)214(123-183-85-89-186(436)90-86-183)405-308(506)213(121-181-67-44-42-45-68-181)406-313(511)220(130-258(467)468)409-319(517)227(154-432)415-322(520)265(167(21)22)417-250(453)148-367-286(484)212(122-182-83-87-185(435)88-84-182)404-296(494)195(73-50-57-103-338)392-312(510)219(129-257(465)466)408-306(504)210(118-163(13)14)401-298(496)203(94-98-255(461)462)394-294(492)198(78-64-108-354-332(348)349)393-309(507)216(126-234(344)437)399-281(479)178(35)377-302(500)206(114-159(5)6)410-324(522)266(168(23)24)418-299(497)196(74-51-58-104-339)384-278(476)175(32)373-291(489)201(92-96-253(457)458)386-279(477)176(33)376-301(499)205(113-158(3)4)403-316(514)224(151-429)382-247(450)146-368-289(487)228(383-248(451)144-362-283(481)189(342)99-112-534-39)156-535-232-131-251(454)426(329(232)527)110-61-43-46-82-236(439)424-423-233(155-433)334(530)132-188-261(231(133-334)533-259-125-190(343)271(469)180(37)532-259)275(473)263-262(273(188)471)272(470)187-69-62-81-230(531-38)260(187)274(263)472/h42,44-45,62,67-69,81,83-90,134,157-180,189-229,231-232,259,264-271,427-436,469,471,473,530H,40-41,43,46-61,63-66,70-80,82,91-133,135-156,335-343H2,1-39H3,(H2,344,437)(H2,345,438)(H,352,370)(H,356,443)(H,357,444)(H,358,445)(H,359,440)(H,360,442)(H,361,441)(H,362,481)(H,363,486)(H,364,485)(H,365,482)(H,366,483)(H,367,484)(H,368,487)(H,369,518)(H,371,474)(H,372,488)(H,373,489)(H,374,490)(H,375,501)(H,376,499)(H,377,500)(H,378,449)(H,379,446)(H,380,447)(H,381,448)(H,382,450)(H,383,451)(H,384,476)(H,385,475)(H,386,477)(H,387,516)(H,388,491)(H,389,508)(H,390,502)(H,391,505)(H,392,510)(H,393,507)(H,394,492)(H,395,521)(H,396,519)(H,397,509)(H,398,478)(H,399,479)(H,400,493)(H,401,496)(H,402,495)(H,403,514)(H,404,494)(H,405,506)(H,406,511)(H,407,503)(H,408,504)(H,409,517)(H,410,522)(H,411,523)(H,412,524)(H,413,480)(H,414,515)(H,415,520)(H,416,452)(H,417,453)(H,418,497)(H,419,525)(H,420,512)(H,421,513)(H,422,498)(H,424,439)(H,455,456)(H,457,458)(H,459,460)(H,461,462)(H,463,464)(H,465,466)(H,467,468)(H,528,529)(H4,346,347,353)(H4,348,349,354)(H4,350,351,355)/b423-233+/t170-,171-,172-,173-,174-,175-,176-,177-,178-,179+,180-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,231-,232?,259-,264-,265-,266-,267-,268-,269-,270-,271+,334-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO[H])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[H])NC(=O)CNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@]3([H])C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)NC(=O)CNC(=O)[C@H](CCSC)N[H])C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O[H])C(C)C)C(C)C)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([H])(NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(C)NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(CO[H])NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCCCN[H])NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CO[H])NC(=O)CNC(=O)C(CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3([H])CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)NC(=O)CNC(=O)C(CCSC)N[H])C(C)C)C(C)C)C(C)CC)C(C)O[H])C(C)C)C(C)C)C(C)CC)C(=O)O ZVHGZQAPKWREDD-FFFFSIGVSA-N . PDC_00054 ABD-RPARPAR-DOXO Investigative . 7963.072 . C350H562N100O108S2 3340.64 7958.099989 -36.9415 560 110 118 275 "InChI=1S/C350H562N100O108S2/c1-42-178(27)278(337(546)433-218(125-168(7)8)314(523)395-180(29)286(495)391-181(30)294(503)435-231(130-173(17)18)342(551)447-119-68-85-239(447)330(539)389-149-254(469)379-146-251(466)381-151-256(471)401-233(158-452)299(508)384-147-252(467)377-144-249(464)380-150-255(470)400-232(157-451)298(507)385-148-253(468)378-145-250(465)382-152-257(472)402-235(160-454)327(536)436-236(161-455)328(537)418-214(83-66-116-375-348(367)368)341(550)449-121-70-87-241(449)331(540)398-187(36)290(499)417-213(82-65-115-374-347(365)366)340(549)448-120-69-86-240(448)332(541)399-188(37)291(500)419-215(344(553)554)84-67-117-376-349(369)370)443-325(534)226(134-194-143-371-165-390-194)429-316(525)220(127-170(11)12)422-306(515)203(76-51-57-109-353)410-315(524)219(126-169(9)10)420-292(501)185(34)394-303(512)211(100-104-265(482)483)416-333(542)274(174(19)20)438-260(475)155-386-296(505)209(98-102-263(478)479)415-335(544)277(177(25)26)441-339(548)280(189(38)458)444-311(520)206(79-54-60-112-356)406-287(496)182(31)392-301(510)201(74-49-55-107-351)409-321(530)228(137-247(360)462)434-338(547)279(179(28)43-2)442-324(533)222(129-172(15)16)424-308(517)208(81-64-114-373-346(363)364)408-304(513)202(75-50-56-108-352)411-318(527)225(133-193-92-96-196(460)97-93-193)427-319(528)224(131-191-71-46-44-47-72-191)428-323(532)230(139-268(488)489)431-329(538)237(162-456)437-334(543)275(175(21)22)439-261(476)156-387-297(506)223(132-192-90-94-195(459)95-91-192)426-307(516)204(77-52-58-110-354)412-322(531)229(138-267(486)487)430-317(526)221(128-171(13)14)423-309(518)212(101-105-266(484)485)414-305(514)207(80-63-113-372-345(361)362)413-320(529)227(136-246(359)461)421-293(502)186(35)397-313(522)217(124-167(5)6)432-336(545)276(176(23)24)440-310(519)205(78-53-59-111-355)405-288(497)183(32)393-302(511)210(99-103-264(480)481)407-289(498)184(33)396-312(521)216(123-166(3)4)425-326(535)234(159-453)403-258(473)154-388-300(509)238(404-259(474)153-383-295(504)199(357)106-122-559-41)164-560-244-140-262(477)450(343(244)552)118-61-45-48-89-248(463)446-445-245(163-457)350(555)141-198-271(243(142-350)558-269-135-200(358)281(490)190(39)557-269)285(494)273-272(283(198)492)282(491)197-73-62-88-242(556-40)270(197)284(273)493/h44,46-47,62,71-73,88,90-97,143,165-190,199-241,243-244,269,274-281,451-460,490,492,494,555H,42-43,45,48-61,63-70,74-87,89,98-142,144-164,351-358H2,1-41H3,(H2,359,461)(H2,360,462)(H,371,390)(H,377,467)(H,378,468)(H,379,469)(H,380,464)(H,381,466)(H,382,465)(H,383,504)(H,384,508)(H,385,507)(H,386,505)(H,387,506)(H,388,509)(H,389,539)(H,391,495)(H,392,510)(H,393,511)(H,394,512)(H,395,523)(H,396,521)(H,397,522)(H,398,540)(H,399,541)(H,400,470)(H,401,471)(H,402,472)(H,403,473)(H,404,474)(H,405,497)(H,406,496)(H,407,498)(H,408,513)(H,409,530)(H,410,524)(H,411,527)(H,412,531)(H,413,529)(H,414,514)(H,415,544)(H,416,542)(H,417,499)(H,418,537)(H,419,500)(H,420,501)(H,421,502)(H,422,515)(H,423,518)(H,424,517)(H,425,535)(H,426,516)(H,427,528)(H,428,532)(H,429,525)(H,430,526)(H,431,538)(H,432,545)(H,433,546)(H,434,547)(H,435,503)(H,436,536)(H,437,543)(H,438,475)(H,439,476)(H,440,519)(H,441,548)(H,442,533)(H,443,534)(H,444,520)(H,446,463)(H,478,479)(H,480,481)(H,482,483)(H,484,485)(H,486,487)(H,488,489)(H,553,554)(H4,361,362,372)(H4,363,364,373)(H4,365,366,374)(H4,367,368,375)(H4,369,370,376)/b445-245+/t178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189+,190-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-,240-,241-,243-,244?,269-,274-,275-,276-,277-,278-,279-,280-,281+,350-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[H])NC(=O)CNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@]3([H])C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)NC(=O)CNC(=O)[C@H](CCSC)N[H])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO[H])C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO[H])C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O[H])[C@@H](C)CC)C(C)C)C(C)C [H]NCCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CO[H])NC(=O)CNC(=O)C(CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3([H])CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)NC(=O)CNC(=O)C(CCSC)N[H])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NCC(=O)NC(C(=O)NC(CO[H])C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(CC(C)C)C(=O)NC(Cc1cn([H])cn1)C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO[H])C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO[H])C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)CC)C(C)C)C(C)C)C(C)O[H])C(C)CC)C(C)C)C(C)C MFIWISRPVKYYSZ-QUTPXJNQSA-N . PDC_00055 Ac-NleEHfRWGK(Dau=Aoa)-NH₂ Investigative . 1669.816 . C80H104N18O22 658.67 1668.757257 -2.03 120 21 26 44 "InChI=1S/C80H104N18O22/c1-4-5-19-47(81)73(110)93-52(24-25-61(102)103)76(113)97-55(30-43-35-86-39-91-43)78(115)95-53(28-41-15-7-6-8-16-41)77(114)94-51(22-14-27-88-79(84)85)75(112)96-54(29-42-34-89-49-20-10-9-17-44(42)49)74(111)90-36-59(100)92-50(72(83)109)21-11-12-26-87-60(101)38-118-98-58(37-99)80(116)32-46-64(57(33-80)120-62-31-48(82)67(104)40(2)119-62)71(108)66-65(69(46)106)68(105)45-18-13-23-56(117-3)63(45)70(66)107/h6-10,13,15-18,20,23,34-35,39-40,47-48,50-55,57,62,67,89,99,104,106,108,116H,4-5,11-12,14,19,21-22,24-33,36-38,81-82H2,1-3H3,(H2,83,109)(H,86,91)(H,87,101)(H,90,111)(H,92,100)(H,93,110)(H,94,114)(H,95,115)(H,96,112)(H,97,113)(H,102,103)(H4,84,85,88)/b98-58-/t40-,47-,48-,50-,51-,52-,53-,54-,55-,57-,62-,67+,80-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCC)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CO/N=C(/CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(N)=O [H]NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCC)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NC(CCCCNC(=O)CON=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(N)=O DRNHNOQXJKDFBO-PGWQOTRNSA-N . PDC_00056 Ac-SYSNleEHFRWGK(Dau=Aoa)PV-NH₂ Investigative . 2204.382 . C105H138N22O31 850.28 2202.989836 -3.9116 158 28 34 62 "InChI=1S/C105H138N22O31/c1-6-7-22-65(118-100(149)73(48-129)124-98(147)69(120-92(141)63(107)47-128)38-55-28-30-58(131)31-29-55)94(143)119-67(32-33-80(134)135)96(145)123-72(40-57-45-110-51-115-57)99(148)121-70(37-54-18-9-8-10-19-54)97(146)117-66(25-16-35-112-104(108)109)95(144)122-71(39-56-44-113-64-23-12-11-20-59(56)64)93(142)114-46-78(132)116-68(102(151)127-36-17-26-74(127)101(150)125-86(52(2)3)103(152)153)24-13-14-34-111-79(133)50-156-126-77(49-130)105(154)42-61-83(76(43-105)158-81-41-62(106)87(136)53(4)157-81)91(140)85-84(89(61)138)88(137)60-21-15-27-75(155-5)82(60)90(85)139/h8-12,15,18-21,23,27-31,44-45,51-53,62-63,65-74,76,81,86-87,113,128-131,136,138,140,154H,6-7,13-14,16-17,22,24-26,32-43,46-50,106-107H2,1-5H3,(H,110,115)(H,111,133)(H,114,142)(H,116,132)(H,117,146)(H,118,149)(H,119,143)(H,120,141)(H,121,148)(H,122,144)(H,123,145)(H,124,147)(H,125,150)(H,134,135)(H,152,153)(H4,108,109,112)/b126-77-/t53-,62-,63-,65?,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,81-,86-,87+,105-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCC)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])N[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CO/N=C(/CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C [H]NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(CO[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])N[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NC(CCCCNC(=O)CON=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C HTHXESHYZBGGNI-NEYMMADESA-N . PDC_00057 AEZS-108 Terminated in Phase 3 . 1893 CHEMBL3544954 C91H117N19O26 713 4220 -0.4 136 23 29 48 "InChI=1S/C91H117N19O26/c1-44(2)31-58(83(125)104-57(17-11-29-98-90(94)95)89(131)110-30-12-18-63(110)88(130)100-40-67(93)114)105-81(123)55(16-7-8-28-97-68(115)20-10-21-70(117)134-42-66(113)91(132)36-52-73(65(37-91)136-71-35-53(92)76(118)45(3)135-71)80(122)75-74(78(52)120)77(119)51-14-9-19-64(133-4)72(51)79(75)121)103-84(126)59(32-46-22-24-49(112)25-23-46)106-87(129)62(41-111)109-85(127)60(33-47-38-99-54-15-6-5-13-50(47)54)107-86(128)61(34-48-39-96-43-101-48)108-82(124)56-26-27-69(116)102-56/h5-6,9,13-15,19,22-25,38-39,43-45,53,55-63,65,71,76,99,111-112,118,120,122,132H,7-8,10-12,16-18,20-21,26-37,40-42,92H2,1-4H3,(H2,93,114)(H,96,101)(H,97,115)(H,100,130)(H,102,116)(H,103,126)(H,104,125)(H,105,123)(H,106,129)(H,107,128)(H,108,124)(H,109,127)(H4,94,95,98)/t45-,53-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,71-,76+,91-/m0/s1" C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N6CCC[C@H]6C(=O)NCC(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)O)N)O CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCC(=O)NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)O)N)O OOUACICUAVTCEC-LZHWUUGESA-N "[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate" PDC_00059 ALOS4-CPT Investigative . 1345.478 . C61H76N12O19S2 448.41 1344.47911 -1.9924 94 13 22 18 "InChI=1S/C61H76N12O19S2/c1-6-61(37-22-46-49-35(21-34-15-10-11-16-38(34)67-49)24-73(46)57(85)36(37)27-91-59(61)88)92-60(89)62-18-12-17-47(76)66-44-29-93-94-30-45(58(86)87)72-52(80)40(20-33-13-8-7-9-14-33)69-51(79)39(19-31(2)3)68-55(83)43(28-90-5)65-48(77)23-63-50(78)32(4)64-53(81)41(25-74)70-54(82)42(26-75)71-56(44)84/h7-11,13-16,21-22,31-32,39-45,74-75H,6,12,17-20,23-30H2,1-5H3,(H,62,89)(H,63,78)(H,64,81)(H,65,77)(H,66,76)(H,68,83)(H,69,79)(H,70,82)(H,71,84)(H,72,80)(H,86,87)/t32-,39-,40-,41-,42-,43-,44-,45-,61+/m0/s1" [H]OC[C@@H]1NC(=O)[C@H](CO[H])NC(=O)[C@@H](NC(=O)CCCNC(=O)O[C@@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COC)NC(=O)CNC(=O)[C@H](C)NC1=O [H]OCC1NC(=O)C(CO[H])NC(=O)C(NC(=O)CCCNC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)CSSCC(C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(COC)NC(=O)CNC(=O)C(C)NC1=O YPMIUHUTNUTYNQ-FMCMLGJMSA-N . PDC_00060 An2-M6G Preclinical . 4121.665 . C188H251N35O58S6 1461.98 4118.609147 -11.4905 287 50 66 114 "InChI=1S/C188H251N35O58S6/c1-91(225)142(219-133(236)57-73-284-287-76-67-199-179(270)158-149(249)146(246)152(252)183(281-158)275-128-52-44-105-122-84-100-37-49-125(231)155-141(100)188(105,161(128)278-155)60-70-223(122)5)175(266)217-115(79-95-25-13-8-14-26-95)171(262)213-114(78-94-23-11-7-12-24-94)170(261)212-112(80-96-31-38-101(227)39-32-96)163(254)203-87-134(237)202-88-135(238)206-119(90-224)174(265)207-106(29-19-63-200-184(191)192)162(253)204-89-136(239)205-107(27-15-17-61-195-131(234)55-71-282-285-74-65-197-177(268)156-147(247)144(244)150(250)181(279-156)273-126-50-42-103-120-82-98-35-47-123(229)153-139(98)186(103,159(126)276-153)58-68-221(120)3)164(255)208-109(30-20-64-201-185(193)194)165(256)215-116(85-129(189)232)173(264)216-117(86-130(190)233)172(263)214-113(77-93-21-9-6-10-22-93)169(260)209-108(168(259)220-143(92(2)226)176(267)211-111(46-54-138(242)243)166(257)210-110(45-53-137(240)241)167(258)218-118(180(271)272)81-97-33-40-102(228)41-34-97)28-16-18-62-196-132(235)56-72-283-286-75-66-198-178(269)157-148(248)145(245)151(251)182(280-157)274-127-51-43-104-121-83-99-36-48-124(230)154-140(99)187(104,160(127)277-154)59-69-222(121)4/h6-14,21-26,31-44,47-52,91-92,103-122,126-128,142-152,156-161,181-183,224-231,244-252H,15-20,27-30,45-46,53-90H2,1-5H3,(H2,189,232)(H2,190,233)(H,195,234)(H,196,235)(H,197,268)(H,198,269)(H,199,270)(H,202,237)(H,203,254)(H,204,253)(H,205,239)(H,206,238)(H,207,265)(H,208,255)(H,209,260)(H,210,257)(H,211,267)(H,212,261)(H,213,262)(H,214,263)(H,215,256)(H,216,264)(H,217,266)(H,218,258)(H,219,236)(H,220,259)(H,240,241)(H,242,243)(H,271,272)(H4,191,192,200)(H4,193,194,201)/t91-,92-,103?,104?,105?,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120-,121-,122-,126+,127+,128+,142+,143+,144?,145?,146?,147?,148?,149?,150?,151?,152?,156?,157?,158?,159+,160+,161+,181?,182?,183?,186+,187+,188+/m1/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCNC(=O)CCSSCCNC(=O)C1OC(O[C@H]2C=CC3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)C(O)C(O)C1O)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CCSSCCNC(=O)C1OC(O[C@H]2C=CC3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)C(O)C(O)C1O)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CCSSCCNC(=O)C1OC(O[C@H]2C=CC3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)C(O)C(O)C1O)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CCSSCCNC(=O)C1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CCSSCCNC(=O)C1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCSSCCNC(=O)C1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] GOPDNBXUHYOORN-ZHSKILNASA-N . PDC_00061 An2-morphine Investigative . 3716.026 . C179H236N32O55 1299.2 3713.66538 -9.9005 266 38 57 117 "InChI=1S/C179H236N32O55/c1-97(213)151(207-142(227)93-257-73-67-254-70-76-260-96-147(234)263-134-52-37-106-84-128-111-44-49-131(219)158-179(111,57-64-211(128)5)150(106)155(134)266-158)172(248)205-121(79-101-25-13-8-14-26-101)168(244)201-120(78-100-23-11-7-12-24-100)167(243)200-118(80-102-31-38-107(215)39-32-102)160(236)191-87-137(222)190-88-138(223)194-125(90-212)171(247)195-112(29-19-60-188-175(182)183)159(235)192-89-139(224)193-113(27-15-17-58-186-140(225)91-255-71-65-252-68-74-258-94-145(232)261-132-50-35-104-82-126-109-42-47-129(217)156-177(109,55-62-209(126)3)148(104)153(132)264-156)161(237)196-115(30-20-61-189-176(184)185)162(238)203-122(85-135(180)220)170(246)204-123(86-136(181)221)169(245)202-119(77-99-21-9-6-10-22-99)166(242)197-114(165(241)208-152(98(2)214)173(249)199-117(46-54-144(230)231)163(239)198-116(45-53-143(228)229)164(240)206-124(174(250)251)81-103-33-40-108(216)41-34-103)28-16-18-59-187-141(226)92-256-72-66-253-69-75-259-95-146(233)262-133-51-36-105-83-127-110-43-48-130(218)157-178(110,56-63-210(127)4)149(105)154(133)265-157/h6-14,21-26,31-44,47-52,97-98,109-131,151-152,156-158,212-219H,15-20,27-30,45-46,53-96H2,1-5H3,(H2,180,220)(H2,181,221)(H,186,225)(H,187,226)(H,190,222)(H,191,236)(H,192,235)(H,193,224)(H,194,223)(H,195,247)(H,196,237)(H,197,242)(H,198,239)(H,199,249)(H,200,243)(H,201,244)(H,202,245)(H,203,238)(H,204,246)(H,205,248)(H,206,240)(H,207,227)(H,208,241)(H,228,229)(H,230,231)(H,250,251)(H4,182,183,188)(H4,184,185,189)/t97-,98-,109?,110?,111?,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126-,127-,128-,129+,130+,131+,151+,152+,156+,157+,158+,177+,178+,179+/m1/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCNC(=O)COCCOCCOCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)COCCOCCOCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)COCCOCCOCC(=O)Oc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)COCCOCCOCC(=O)Oc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)COCCOCCOCC(=O)Oc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] DDFZGEBHSQHIIJ-NLPFUVRCSA-N . PDC_00062 ANG1005 Phase 3 . 5109 CHEMBL1089636 C257H308N32O79 1720 14000 3.6 368 46 81 138 "InChI=1S/C257H308N32O79/c1-133-174(123-255(348)216(363-238(342)155-81-51-30-52-82-155)210-249(18,177(301)120-180-252(210,130-351-180)366-141(9)296)213(319)204(354-138(6)293)196(133)246(255,12)13)357-241(345)207(201(149-69-39-24-40-70-149)287-219(322)152-75-45-27-46-76-152)360-193(316)106-101-185(306)264-109-59-57-87-161(271-190(311)128-270-222(325)160(89-61-111-266-244(260)261)273-234(337)173(129-290)272-189(310)127-268-188(309)126-269-223(326)166(116-147-91-95-158(299)96-92-147)278-230(333)168(114-145-65-35-22-36-66-145)279-231(334)169(115-146-67-37-23-38-68-146)283-235(338)199(136(4)291)285-187(308)103-108-195(318)362-209(203(151-73-43-26-44-74-151)289-221(324)154-79-49-29-50-80-154)243(347)359-176-125-257(350)218(365-240(344)157-85-55-32-56-86-157)212-251(20,179(303)122-182-254(212,132-353-182)368-143(11)298)215(321)206(356-140(8)295)198(135(176)3)248(257,16)17)224(327)274-163(90-62-112-267-245(262)263)225(328)281-170(118-183(258)304)233(336)282-171(119-184(259)305)232(335)280-167(113-144-63-33-21-34-64-144)229(332)275-162(228(331)286-200(137(5)292)236(339)277-165(100-105-192(314)315)226(329)276-164(99-104-191(312)313)227(330)284-172(237(340)341)117-148-93-97-159(300)98-94-148)88-58-60-110-265-186(307)102-107-194(317)361-208(202(150-71-41-25-42-72-150)288-220(323)153-77-47-28-48-78-153)242(346)358-175-124-256(349)217(364-239(343)156-83-53-31-54-84-156)211-250(19,178(302)121-181-253(211,131-352-181)367-142(10)297)214(320)205(355-139(7)294)197(134(175)2)247(256,14)15/h21-56,63-86,91-98,136-137,160-182,199-212,216-218,290-292,299-303,348-350H,57-62,87-90,99-132H2,1-20H3,(H2,258,304)(H2,259,305)(H,264,306)(H,265,307)(H,268,309)(H,269,326)(H,270,325)(H,271,311)(H,272,310)(H,273,337)(H,274,327)(H,275,332)(H,276,329)(H,277,339)(H,278,333)(H,279,334)(H,280,335)(H,281,328)(H,282,336)(H,283,338)(H,284,330)(H,285,308)(H,286,331)(H,287,322)(H,288,323)(H,289,324)(H,312,313)(H,314,315)(H,340,341)(H4,260,261,266)(H4,262,263,267)/t136?,137-,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180-,181-,182-,199+,200+,201+,202+,203+,204-,205-,206-,207-,208-,209-,210+,211+,212+,216+,217+,218+,249-,250-,251-,252+,253+,254+,255-,256-,257-/m1/s1" CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@H]([C@H](C8=CC=CC=C8)NC(=O)C9=CC=CC=C9)C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@]([C@H](C[C@@H]5[C@]3(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C1=CC=CC=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)O)NC(=O)CCC(=O)O[C@H]([C@H](C1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@]([C@H](C[C@@H]5[C@]3(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C1=CC=CC=C1)O)O)OC(=O)C1=CC=CC=C1)(CO4)OC(=O)C)O)C)OC(=O)C CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)CCC(=O)NCCCCC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC7=CC=CC=C7)C(=O)NC(CCCCNC(=O)CCC(=O)OC(C(C8=CC=CC=C8)NC(=O)C9=CC=CC=C9)C(=O)OC1CC2(C(C3C(C(CC5C3(CO5)OC(=O)C)O)(C(=O)C(C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C1=CC=CC=C1)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CCC(=O)OC(C(C1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)OC1CC2(C(C3C(C(CC5C3(CO5)OC(=O)C)O)(C(=O)C(C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C1=CC=CC=C1)O)O)OC(=O)C1=CC=CC=C1)(CO4)OC(=O)C)O)C)OC(=O)C GBVKRUOMSUTVPW-AHNVSIPUSA-N "(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-6-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid" PDC_00063 ANG-PTX Investigative . 3379.711 . C161H212N32O47S 1273.39 3377.490333 -6.7264 241 39 51 101 "InChI=1S/C161H212N32O47S/c1-84-114(77-161(233)135(238-152(229)96-45-25-14-26-46-96)133-159(8,116(201)76-117-160(133,83-234-117)239-88(5)198)134(212)131(235-87(4)197)126(84)158(161,6)7)236-154(231)132(129(94-41-21-12-22-42-94)192-136(213)95-43-23-13-24-44-95)237-153(230)111(73-93-55-59-98(200)60-56-93)189-142(219)103(61-63-123(207)208)181-141(218)104(62-64-124(209)210)182-151(228)128(86(3)196)191-143(220)101(48-30-32-68-175-240-125(211)52-28-27-51-115-130-113(82-241-115)190-157(232)193-130)180-144(221)106(69-89-35-15-9-16-36-89)185-147(224)110(75-119(164)203)187-148(225)109(74-118(163)202)186-140(217)102(50-34-67-171-156(168)169)179-139(216)100(47-29-31-65-162)176-122(206)80-174-137(214)99(49-33-66-170-155(166)167)178-149(226)112(81-194)177-121(205)79-172-120(204)78-173-138(215)105(72-92-53-57-97(199)58-54-92)183-145(222)107(70-90-37-17-10-18-38-90)184-146(223)108(71-91-39-19-11-20-40-91)188-150(227)127(165)85(2)195/h9-26,35-46,53-60,85-86,99-117,127-133,135,175,194-196,199-201,233H,27-34,47-52,61-83,162,165H2,1-8H3,(H2,163,202)(H2,164,203)(H,172,204)(H,173,215)(H,174,214)(H,176,206)(H,177,205)(H,178,226)(H,179,216)(H,180,221)(H,181,218)(H,182,228)(H,183,222)(H,184,223)(H,185,224)(H,186,217)(H,187,225)(H,188,227)(H,189,219)(H,191,220)(H,192,213)(H,207,208)(H,209,210)(H4,166,167,170)(H4,168,169,171)(H2,190,193,232)/t85-,86-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114?,115+,116?,117?,127+,128+,129?,130+,131?,132?,133?,135?,159?,160?,161?/m1/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(N[H])[C@@H](C)O[H])C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNOC(=O)CCCC[C@@H]1SC[C@]2([H])NC(=O)N[C@]12[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)[C@@H](C)O[H] [H]NCCCCC(NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(N[H])C(C)O[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNOC(=O)CCCCC1SCC2([H])NC(=O)NC12[H])C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(C)O[H] IWCCMNXRGCYFML-MQBXHEGJSA-N . PDC_00064 ANG-TAT-PTX Investigative . 5208.874 . C236H349N69O64S 2230.92 5205.589649 -20.9193 370 68 76 170 "InChI=1S/C236H349N69O64S/c1-123-166(115-236(362)191(367-221(358)135-57-25-14-26-58-135)189-234(8,168(313)114-169-235(189,122-363-169)368-127(5)310)190(328)187(364-126(4)309)182(123)233(236,6)7)365-223(360)188(185(133-53-21-12-22-54-133)302-192(329)134-55-23-13-24-56-134)366-222(359)154(85-90-172(242)316)292-207(344)150(84-89-171(241)315)289-216(353)164-71-45-105-304(164)220(357)165-72-46-106-305(165)219(356)153(70-44-103-269-231(260)261)291-203(340)147(68-42-101-267-229(256)257)284-201(338)145(66-40-99-265-227(252)253)285-205(342)149(83-88-170(240)314)287-202(339)146(67-41-100-266-228(254)255)283-200(337)144(65-39-98-264-226(250)251)282-199(336)142(61-31-35-95-239)280-198(335)141(60-30-34-94-238)279-197(334)140(64-38-97-263-225(248)249)276-178(322)119-273-195(332)155(110-131-75-79-136(311)80-76-131)293-208(345)151(86-91-179(323)324)288-206(343)152(87-92-180(325)326)290-218(355)184(125(3)308)301-209(346)143(62-32-36-104-274-369-181(327)74-28-27-73-167-186-163(121-370-167)300-232(361)303-186)286-210(347)157(107-128-47-15-9-16-48-128)296-213(350)161(113-174(244)318)298-214(351)160(112-173(243)317)297-204(341)148(69-43-102-268-230(258)259)281-196(333)139(59-29-33-93-237)275-177(321)118-272-193(330)138(63-37-96-262-224(246)247)278-215(352)162(120-306)277-176(320)117-270-175(319)116-271-194(331)156(111-132-77-81-137(312)82-78-132)294-211(348)158(108-129-49-17-10-18-50-129)295-212(349)159(109-130-51-19-11-20-52-130)299-217(354)183(245)124(2)307/h9-26,47-58,75-82,124-125,138-169,183-189,191,274,306-308,311-313,362H,27-46,59-74,83-122,237-239,245H2,1-8H3,(H2,240,314)(H2,241,315)(H2,242,316)(H2,243,317)(H2,244,318)(H,270,319)(H,271,331)(H,272,330)(H,273,332)(H,275,321)(H,276,322)(H,277,320)(H,278,352)(H,279,334)(H,280,335)(H,281,333)(H,282,336)(H,283,337)(H,284,338)(H,285,342)(H,286,347)(H,287,339)(H,288,343)(H,289,353)(H,290,355)(H,291,340)(H,292,344)(H,293,345)(H,294,348)(H,295,349)(H,296,350)(H,297,341)(H,298,351)(H,299,354)(H,301,346)(H,302,329)(H,323,324)(H,325,326)(H4,246,247,262)(H4,248,249,263)(H4,250,251,264)(H4,252,253,265)(H4,254,255,266)(H4,256,257,267)(H4,258,259,268)(H4,260,261,269)(H2,300,303,361)/t124-,125-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166?,167+,168?,169?,183+,184+,185?,186+,187?,188?,189?,191?,234?,235?,236?/m1/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(N[H])[C@@H](C)O[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNOC(=O)CCCC[C@@H]1SC[C@]2([H])NC(=O)N[C@]12[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)NCC(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)[C@@H](C)O[H] [H]NCCCCC(NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(N[H])C(C)O[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNOC(=O)CCCCC1SCC2([H])NC(=O)NC12[H])C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)N[H])C(=O)NC(CCC(=O)N[H])C(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(C)O[H] QMOYVFFSSQDZON-KMEZJYLASA-N . PDC_00065 BA-NFs Investigative . 2203.349 . C109H131N19O31 793.87 2201.925838 -0.8373 159 26 30 58 "InChI=1S/C109H131N19O31/c1-6-57(4)87(104(152)124-75(50-65-53-112-55-115-65)106(154)128-44-20-30-77(128)102(150)125-76(107(155)156)49-61-25-15-9-16-26-61)127-101(149)74(48-63-33-37-67(130)38-34-63)122-103(151)86(56(2)3)126-97(145)68(29-19-43-113-109(110)111)117-94(142)58(5)116-82(132)54-114-95(143)69(39-41-83(133)134)118-96(144)70(40-42-84(135)136)119-98(146)72(47-62-31-35-66(129)36-32-62)121-99(147)71(45-59-21-11-7-12-22-59)120-100(148)73(46-60-23-13-8-14-24-60)123-105(153)93-91(140)90(139)92(141)108(159-93)158-81-52-80-85(89(138)88(81)137)78(131)51-79(157-80)64-27-17-10-18-28-64/h7-18,21-28,31-38,51-53,55-58,68-77,86-87,90-93,108,129-130,137-141H,6,19-20,29-30,39-50,54H2,1-5H3,(H,112,115)(H,114,143)(H,116,132)(H,117,142)(H,118,144)(H,119,146)(H,120,148)(H,121,147)(H,122,151)(H,123,153)(H,124,152)(H,125,150)(H,126,145)(H,127,149)(H,133,134)(H,135,136)(H,155,156)(H4,110,111,113)/t57-,58-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,90+,91+,92-,93+,108-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O)C(=O)NC(C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(Cc1cn([H])cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)C(C)CC)C(C)C PCWNMONCNSJBAI-WDNLBDBVSA-N . PDC_00066 BP9a-DOX Investigative . 1631.701 . C71H94N18O25S 698.63 1630.635822 -6.866 115 21 29 42 "InChI=1S/C71H94N18O25S/c1-29(2)14-39(64(104)86-41(16-33-23-77-28-80-33)66(106)87-42(17-48(73)93)67(107)83-37(9-7-12-78-70(74)75)63(103)88-43(24-90)69(109)110)85-65(105)40(15-32-22-76-27-79-32)84-61(101)30(3)81-62(102)36(72)26-115-46-19-50(95)89(68(46)108)13-11-49(94)82-38-18-51(113-31(4)56(38)96)114-45-21-71(111,47(92)25-91)20-35-53(45)60(100)55-54(58(35)98)57(97)34-8-6-10-44(112-5)52(34)59(55)99/h6,8,10,22-23,27-31,36-43,45-46,51,56,90-91,96,98,100,111H,7,9,11-21,24-26,72H2,1-5H3,(H2,73,93)(H,76,79)(H,77,80)(H,81,102)(H,82,94)(H,83,107)(H,84,101)(H,85,105)(H,86,104)(H,87,106)(H,88,103)(H,109,110)(H4,74,75,78)/t30-,31-,36-,37-,38-,39-,40-,41-,42-,43-,45-,46?,51-,56+,71-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](C)NC(=O)[C@H](CSC1CC(=O)N(CCC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CO[H])C(=O)O [H]NC(=O)CC(NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(C)NC(=O)C(CSC1CC(=O)N(CCC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)O RQCHGMLBTSDAKD-GOZGZKCKSA-N . PDC_00067 BP9a-SS-DOX Investigative . 1566.695 . C67H91N17O23S2 661.25 1565.591514 -5.3453 109 21 28 42 "InChI=1S/C67H91N17O23S2/c1-28(2)14-38(61(98)82-40(16-32-22-73-27-76-32)63(100)83-41(17-46(69)88)64(101)79-36(9-7-12-74-66(70)71)60(97)84-42(23-85)65(102)103)81-62(99)39(15-31-21-72-26-75-31)80-58(95)29(3)77-59(96)35(68)25-109-108-13-11-47(89)78-37-18-48(106-30(4)53(37)90)107-44-20-67(104,45(87)24-86)19-34-50(44)57(94)52-51(55(34)92)54(91)33-8-6-10-43(105-5)49(33)56(52)93/h6,8,10,21-22,26-30,35-42,44,48,53,85-86,90,92,94,104H,7,9,11-20,23-25,68H2,1-5H3,(H2,69,88)(H,72,75)(H,73,76)(H,77,96)(H,78,89)(H,79,101)(H,80,95)(H,81,99)(H,82,98)(H,83,100)(H,84,97)(H,102,103)(H4,70,71,74)/t29-,30-,35-,36-,37-,38-,39-,40-,41-,42-,44-,48-,53+,67-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](C)NC(=O)[C@H](CSSCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CO[H])C(=O)O [H]NC(=O)CC(NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(C)NC(=O)C(CSSCCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)O NMKCWUXHNMUSII-IEONCXOQSA-N . PDC_00068 BT5528 Phase 1/2 . 4402 . C201H315N53O52S3 1530 10900 -6.1 309 35 58 95 "InChI=1S/C201H315N53O52S3/c1-34-117(16)172(147(304-32)88-156(264)251-73-46-56-143(251)174(305-33)118(17)176(280)217-119(18)173(278)122-49-36-35-37-50-122)246(30)197(301)170(115(12)13)235-193(297)171(116(14)15)247(31)201(303)306-102-121-61-63-124(64-62-121)218-178(282)131(55-45-71-213-200(208)302)221-191(295)168(113(8)9)233-150(258)60-44-59-149(257)210-72-65-152(260)237(21)93-158(266)239(23)95-160(268)241(25)97-162(270)243(27)99-164(272)245(29)101-165(273)244(28)100-163(271)242(26)98-161(269)240(24)96-159(267)238(22)94-157(265)236(20)92-151(259)216-120(19)177(281)219-129(53-40-42-69-211-198(204)205)179(283)224-136(86-166(274)275)185(289)232-142-105-309-78-68-155(263)250-108-248-107-249(109-250)154(262)67-77-308-104-141(231-182(286)133(80-111(4)5)225-188(292)144-57-48-75-253(144)195(299)139(85-148(202)256)229-192(296)169(114(10)11)234-186(290)134(81-112(6)7)226-190(294)146-84-126(255)91-254(146)196(142)300)187(291)222-132(79-110(2)3)181(285)228-138(83-125-90-209-106-215-125)194(298)252-74-47-58-145(252)189(293)227-137(87-167(276)277)184(288)223-135(82-123-89-214-128-52-39-38-51-127(123)128)183(287)220-130(54-41-43-70-212-199(206)207)180(284)230-140(175(203)279)103-307-76-66-153(248)261/h35-39,49-52,61-64,89-90,106,110-120,126,129-147,168-174,214,255,278H,34,40-48,53-60,65-88,91-105,107-109H2,1-33H3,(H2,202,256)(H2,203,279)(H,209,215)(H,210,257)(H,216,259)(H,217,280)(H,218,282)(H,219,281)(H,220,287)(H,221,295)(H,222,291)(H,223,288)(H,224,283)(H,225,292)(H,226,294)(H,227,293)(H,228,285)(H,229,296)(H,230,284)(H,231,286)(H,232,289)(H,233,258)(H,234,290)(H,235,297)(H,274,275)(H,276,277)(H4,204,205,211)(H4,206,207,212)(H3,208,213,302)/t117-,118+,119+,120+,126-,129+,130+,131-,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143-,144+,145+,146+,147+,168-,169+,170-,171-,172-,173+,174+/m1/s1" CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H]([C@H](C)C(=O)N[C@@H](C)[C@@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSCCC6=O)NC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]9C[C@H](CN9C4=O)O)CC(C)C)C(C)C)CC(=O)N)CC(C)C)CC(C)C)CC1=CNC=N1)CC(=O)O)CC1=CNC2=CC=CC=C21)CCCCN=C(N)N)C(=O)N CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)NC(C)C(=O)NC(CCCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC4CSCCC(=O)N5CN6CN(C5)C(=O)CCSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C7CCCN7C(=O)C(NC(=O)C(NC(=O)C(CSCCC6=O)NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C9CC(CN9C4=O)O)CC(C)C)C(C)C)CC(=O)N)CC(C)C)CC(C)C)CC1=CNC=N1)CC(=O)O)CC1=CNC2=CC=CC=C21)CCCCN=C(N)N)C(=O)N YZUGAHYDHBVJAU-KCKBOPTCSA-N "(3S)-4-[[(9R,13R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51S,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-carbamoyl-51-(carboxymethyl)-57-[4-(diaminomethylideneamino)butyl]-13-hydroxy-42-(1H-imidazol-4-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2R)-1-[[(2R)-1-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-4-oxobutanoic acid" PDC_00069 BT8009 Phase 2/3 . 4173.931 . C194H283N45O50S4 1284.59 4170.986829 -5.55923 293 32 53 81 "InChI=1S/C194H283N45O50S4/c1-27-112(8)169(145(287-24)87-153(250)236-74-42-57-141(236)171(288-25)113(9)173(266)204-114(10)170(264)118-46-29-28-30-47-118)231(22)190(283)166(110(4)5)219-187(280)168(111(6)7)232(23)194(286)289-102-116-62-64-122(65-63-116)205-174(267)130(56-41-72-201-193(198)285)209-186(279)165(109(2)3)218-147(244)61-40-60-146(243)199-73-66-149(246)222(13)92-155(252)224(15)94-157(254)226(17)96-159(256)228(19)98-161(258)230(21)100-162(259)229(20)99-160(257)227(18)97-158(255)225(16)95-156(253)223(14)93-154(251)221(12)91-148(245)206-140-105-293-80-70-152(249)235-107-233-106-234(108-235)151(248)69-79-292-104-139(217-181(274)136(86-164(262)263)212-177(270)132(213-184(277)142-58-43-75-237(142)188(140)281)81-119-49-39-48-117-45-31-32-50-124(117)119)183(276)208-131(67-77-290-26)176(269)207-129(55-37-38-71-200-192(196)197)175(268)211-135(85-163(260)261)180(273)210-133(82-120-88-202-127-53-35-33-51-125(120)127)178(271)215-137(101-240)182(275)220-167(115(11)241)191(284)238-76-44-59-143(238)189(282)239-90-123(242)84-144(239)185(278)214-134(83-121-89-203-128-54-36-34-52-126(121)128)179(272)216-138(172(195)265)103-291-78-68-150(233)247/h28-36,39,45-54,62-65,88-89,109-115,123,129-145,165-171,202-203,240-242,264H,27,37-38,40-44,55-61,66-87,90-108H2,1-26H3,(H2,195,265)(H,199,243)(H,204,266)(H,205,267)(H,206,245)(H,207,269)(H,208,276)(H,209,279)(H,210,273)(H,211,268)(H,212,270)(H,213,277)(H,214,278)(H,215,271)(H,216,272)(H,217,274)(H,218,244)(H,219,280)(H,220,275)(H,260,261)(H,262,263)(H4,196,197,200)(H3,198,201,285)/t112-,113+,114+,115-,123-,129+,130+,131+,132+,133-,134+,135+,136?,137?,138+,139+,140+,141-,142+,143+,144+,145+,165+,166-,167+,168-,169-,170+,171+/m1/s1" CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H]2CSCCC(=O)N3CN4CN(C3)C(=O)CCSC[C@H](NC(=O)C(CC(=O)O)NC(=O)[C@H](Cc3cccc5ccccc35)NC(=O)[C@@H]3CCCN3C2=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CSCCC4=O)C(C)C)cc1)C(C)C CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)NC2CSCCC(=O)N3CN4CN(C3)C(=O)CCSCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc3cccc5ccccc35)NC(=O)C3CCCN3C2=O)C(=O)NC(CCSC)C(=O)NC(CCCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(C(N)=O)CSCCC4=O)C(C)C)cc1)C(C)C HPNMBGOSSRXFJO-UIOVEFRXSA-N . PDC_00070 c[DKP-RGD]-PEG4-Aoa=dau Investigative . 1598.646 . C72H95N17O25 624.29 1597.668502 -5.05113 114 17 30 36 "InChI=1S/C72H95N17O25/c1-36-61(96)43(73)25-56(113-36)114-50-29-72(106,28-42-58(50)65(100)60-59(63(42)98)62(97)41-6-4-8-49(107-3)57(41)64(60)99)37(2)86-112-35-54(93)82-45(66(74)101)24-40-34-88(87-85-40)15-17-109-19-21-111-23-22-110-20-18-108-16-13-51(90)78-30-38-9-11-39(12-10-38)33-89-48-27-52(91)81-44(7-5-14-77-71(75)76)67(102)80-32-53(92)83-46(26-55(94)95)68(103)79-31-47(70(89)105)84-69(48)104/h4,6,8-12,34,36,43-48,50,56,61,96,98,100,106H,5,7,13-33,35,73H2,1-3H3,(H2,74,101)(H,78,90)(H,79,103)(H,80,102)(H,81,91)(H,82,93)(H,83,92)(H,84,104)(H,94,95)(H4,75,76,77)/b86-37+/t36-,43-,44-,45?,46-,47-,48+,50-,56?,61+,72-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)NC(Cc1cn(CCOCCOCCOCCOCCC(=O)NCc2ccc(CN4C(=O)[C@@H]5CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]4C(=O)N5)cc2)nn1)C(N)=O)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NOCC(=O)NC(Cc1cn(CCOCCOCCOCCOCCC(=O)NCc2ccc(CN4C(=O)C5CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CC4C(=O)N5)cc2)nn1)C(N)=O)CC3OC1CC(N)C(O)C(C)O1 OMEDLNUHYSWKRK-ROUHHCEESA-N . PDC_00071 c[DKP-RGD]-PEG4-sC18(dau=Aoa-GFLG-Lys8) Investigative . 3968.594 . C181H284N54O47 1645.28 3966.149292 -13.30773 282 51 60 131 "InChI=1S/C181H284N54O47/c1-12-100(8)148(174(272)223-116(42-21-26-60-184)160(258)222-122(55-56-141(243)244)166(264)214-112(154(189)252)40-19-24-58-182)230-167(265)117(43-22-27-61-185)218-172(270)128(84-134(188)236)228-165(263)121(49-34-67-205-180(198)199)221-171(269)127(81-104-37-17-14-18-38-104)227-163(261)115(44-23-28-62-200-137(239)91-209-157(255)123(77-97(2)3)225-170(268)126(80-103-35-15-13-16-36-103)212-138(240)92-207-140(242)96-280-232-102(10)181(274)87-109-145(133(88-181)282-143-83-110(186)149(247)101(9)281-143)153(251)147-146(151(109)249)150(248)108-39-29-50-132(275-11)144(108)152(147)250)216-162(260)119(47-32-65-203-178(194)195)220-169(267)125(79-99(6)7)226-164(262)120(48-33-66-204-179(196)197)217-159(257)114(41-20-25-59-183)215-161(259)118(46-31-64-202-177(192)193)219-168(266)124(78-98(4)5)224-155(253)111(187)82-107-95-234(233-231-107)68-70-277-72-74-279-76-75-278-73-71-276-69-57-135(237)206-89-105-51-53-106(54-52-105)94-235-131-86-136(238)211-113(45-30-63-201-176(190)191)156(254)210-93-139(241)213-129(85-142(245)246)158(256)208-90-130(175(235)273)229-173(131)271/h13-18,29,35-39,50-54,95,97-101,110-131,133,143,148-149,247,249,251,274H,12,19-28,30-34,40-49,55-94,96,182-187H2,1-11H3,(H2,188,236)(H2,189,252)(H,200,239)(H,206,237)(H,207,242)(H,208,256)(H,209,255)(H,210,254)(H,211,238)(H,212,240)(H,213,241)(H,214,264)(H,215,259)(H,216,260)(H,217,257)(H,218,270)(H,219,266)(H,220,267)(H,221,269)(H,222,258)(H,223,272)(H,224,253)(H,225,268)(H,226,262)(H,227,261)(H,228,263)(H,229,271)(H,230,265)(H,243,244)(H,245,246)(H4,190,191,201)(H4,192,193,202)(H4,194,195,203)(H4,196,197,204)(H4,198,199,205)/b232-102+/t100-,101-,110-,111?,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131+,133-,143?,148-,149+,181-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)C(N)Cc1cn(CCOCCOCCOCCOCCC(=O)NCc2ccc(CN3C(=O)[C@@H]4CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]3C(=O)N4)cc2)nn1)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(N)Cc1cn(CCOCCOCCOCCOCCC(=O)NCc2ccc(CN3C(=O)C4CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CC3C(=O)N4)cc2)nn1)C(C)CC)C(N)=O LIUROYAQNVMCOR-KKRJSHOLSA-N . PDC_00072 c[DKP-RGD]-PEG4-sC18(dau=Aoa-Lys8) Investigative . 3594.153 . C162H258N50O43 1528.88 3591.953887 -12.79853 255 47 56 119 "InChI=1S/C162H258N50O43/c1-10-88(6)131(155(245)201-103(35-16-21-53-165)142(232)200-109(48-49-124(218)219)148(238)192-99(137(170)227)33-14-19-51-163)207-149(239)104(36-17-22-54-166)196-153(243)113(75-119(169)213)205-147(237)108(42-29-60-186-161(179)180)199-152(242)112(72-91-30-12-11-13-31-91)204-145(235)102(37-18-23-55-181-123(217)85-253-209-90(8)162(247)78-96-128(118(79-162)255-126-74-97(167)132(222)89(7)254-126)136(226)130-129(134(96)224)133(223)95-32-24-43-117(248-9)127(95)135(130)225)194-144(234)106(40-27-58-184-159(175)176)198-151(241)111(71-87(4)5)203-146(236)107(41-28-59-185-160(177)178)195-141(231)101(34-15-20-52-164)193-143(233)105(39-26-57-183-158(173)174)197-150(240)110(70-86(2)3)202-138(228)98(168)73-94-84-211(210-208-94)61-63-250-65-67-252-69-68-251-66-64-249-62-50-120(214)187-80-92-44-46-93(47-45-92)83-212-116-77-121(215)190-100(38-25-56-182-157(171)172)139(229)189-82-122(216)191-114(76-125(220)221)140(230)188-81-115(156(212)246)206-154(116)244/h11-13,24,30-32,43-47,84,86-89,97-116,118,126,131-132,222,224,226,247H,10,14-23,25-29,33-42,48-83,85,163-168H2,1-9H3,(H2,169,213)(H2,170,227)(H,181,217)(H,187,214)(H,188,230)(H,189,229)(H,190,215)(H,191,216)(H,192,238)(H,193,233)(H,194,234)(H,195,231)(H,196,243)(H,197,240)(H,198,241)(H,199,242)(H,200,232)(H,201,245)(H,202,228)(H,203,236)(H,204,235)(H,205,237)(H,206,244)(H,207,239)(H,218,219)(H,220,221)(H4,171,172,182)(H4,173,174,183)(H4,175,176,184)(H4,177,178,185)(H4,179,180,186)/b209-90+/t88-,89-,97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,118-,126?,131-,132+,162-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)C(N)Cc1cn(CCOCCOCCOCCOCCC(=O)NCc2ccc(CN3C(=O)[C@@H]4CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]3C(=O)N4)cc2)nn1)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(N)Cc1cn(CCOCCOCCOCCOCCC(=O)NCc2ccc(CN3C(=O)C4CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CC3C(=O)N4)cc2)nn1)C(C)CC)C(N)=O FXFDJFRJGNMVNJ-LLLPSQNDSA-N . PDC_00073 Conjugates 1a Investigative . 1304.26 . C61H87Cl4N13O10 338.48 1301.545297 3.70767 88 12 12 38 "InChI=1S/C61H87Cl4N13O10/c62-28-35-77(36-29-63)45-24-20-42(21-25-45)13-8-18-52(79)68-32-6-4-15-47(72-53(80)19-9-14-43-22-26-46(27-23-43)78(37-30-64)38-31-65)56(84)69-33-7-5-16-49-58(86)74-48(17-10-34-70-61(66)67)57(85)71-41-54(81)73-51(40-55(82)83)60(88)76-50(59(87)75-49)39-44-11-2-1-3-12-44/h1-3,11-12,20-27,47-51H,4-10,13-19,28-41H2,(H,68,79)(H,69,84)(H,71,85)(H,72,80)(H,73,81)(H,74,86)(H,75,87)(H,76,88)(H,82,83)(H4,66,67,70)/t47-,48-,49-,50+,51-/m0/s1" N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O N=C(N)NCCCC1NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O TUEAGHAGBCMEBA-JMLYOVTISA-N . PDC_00074 Conjugates 1b Investigative . 1480.56 . C75H81N15O18 472.84 1479.588401 2.51567 108 12 22 24 "InChI=1S/C75H81N15O18/c1-3-74(47-32-56-60-43(30-41-19-8-10-21-49(41)83-60)36-89(56)67(99)45(47)38-105-69(74)101)107-72(103)80-27-15-13-23-52(88-73(104)108-75(4-2)48-33-57-61-44(31-42-20-9-11-22-50(42)84-61)37-90(57)68(100)46(48)39-106-70(75)102)62(94)78-26-14-12-24-53-64(96)85-51(25-16-28-79-71(76)77)63(95)81-35-58(91)82-55(34-59(92)93)66(98)87-54(65(97)86-53)29-40-17-6-5-7-18-40/h5-11,17-22,30-33,51-55H,3-4,12-16,23-29,34-39H2,1-2H3,(H,78,94)(H,80,103)(H,81,95)(H,82,91)(H,85,96)(H,86,97)(H,87,98)(H,88,104)(H,92,93)(H4,76,77,79)/t51-,52-,53-,54+,55-,74-,75-/m0/s1" CC[C@@]1(OC(=O)NCCCC[C@H](NC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CCC1(OC(=O)NCCCCC(NC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)NCCCCC2NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 BRVMBWHLNVDICQ-WYZLWKQUSA-N . PDC_00075 Conjugates 1c Investigative . 1263.163 . C58H80Cl4N12O11 335.68 1260.482362 2.96437 85 11 13 35 "InChI=1S/C58H80Cl4N12O11/c59-25-31-73(32-26-60)42-21-17-39(18-22-42)11-6-15-49(75)69-48(38-85-52(79)16-7-12-40-19-23-43(24-20-40)74(33-27-61)34-28-62)54(81)65-29-5-4-13-45-55(82)70-44(14-8-30-66-58(63)64)53(80)67-37-50(76)68-47(36-51(77)78)57(84)72-46(56(83)71-45)35-41-9-2-1-3-10-41/h1-3,9-10,17-24,44-48H,4-8,11-16,25-38H2,(H,65,81)(H,67,80)(H,68,76)(H,69,75)(H,70,82)(H,71,83)(H,72,84)(H,77,78)(H4,63,64,66)/t44-,45-,46+,47-,48-/m0/s1" N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](COC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O N=C(N)NCCCC1NC(=O)C(CCCCNC(=O)C(COC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O SPMVYLCMEVDBQE-ZCSXUZBYSA-N . PDC_00076 Conjugates 1d Investigative . 1394.426 . C68H86Cl2N14O14 407.83 1392.582499 2.4192 98 12 19 32 "InChI=1S/C68H86Cl2N14O14/c1-2-68(47-36-54-58-44(35-43-17-6-7-18-48(43)79-58)39-84(54)64(94)46(47)40-97-65(68)95)98-67(96)75-30-11-9-19-49(77-55(85)22-12-16-41-23-25-45(26-24-41)83(32-27-69)33-28-70)59(89)73-29-10-8-20-51-61(91)80-50(21-13-31-74-66(71)72)60(90)76-38-56(86)78-53(37-57(87)88)63(93)82-52(62(92)81-51)34-42-14-4-3-5-15-42/h3-7,14-15,17-18,23-26,35-36,49-53,66,74H,2,8-13,16,19-22,27-34,37-40,71-72H2,1H3,(H,73,89)(H,75,96)(H,76,90)(H,77,85)(H,78,86)(H,80,91)(H,81,92)(H,82,93)(H,87,88)/t49-,50-,51-,52+,53-,68-/m0/s1" CC[C@@]1(OC(=O)NCCCC[C@H](NC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(N)N)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CCC1(OC(=O)NCCCCC(NC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)C(=O)NCCCCC2NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(N)N)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 MPKNFRIQVBYKQN-HQZIFLFMSA-N . PDC_00077 Conjugates 8a Investigative . 889.883 . C41H58Cl2N10O8 277.04 888.3816142 0.62947 61 10 9 22 "InChI=1S/C41H58Cl2N10O8/c42-18-22-53(23-19-43)29-16-14-27(15-17-29)10-6-13-34(54)46-20-5-4-11-31-38(59)50-30(12-7-21-47-41(44)45)37(58)48-26-35(55)49-33(25-36(56)57)40(61)52-32(39(60)51-31)24-28-8-2-1-3-9-28/h1-3,8-9,14-17,30-33H,4-7,10-13,18-26H2,(H,46,54)(H,48,58)(H,49,55)(H,50,59)(H,51,60)(H,52,61)(H,56,57)(H4,44,45,47)/t30-,31-,32+,33-/m0/s1" N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O N=C(N)NCCCC1NC(=O)C(CCCCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O SEOMZGKVTWMSGJ-SSNHPIBPSA-N . PDC_00078 Conjugates 8b Investigative . 848.786 . C38H51Cl2N9O9 274.24 847.3186796 -0.11383 58 9 10 19 "InChI=1S/C38H51Cl2N9O9/c39-15-18-49(19-16-40)26-13-11-24(12-14-26)8-4-10-33(53)58-23-30-37(57)46-27(9-5-17-43-38(41)42)34(54)44-22-31(50)45-29(21-32(51)52)36(56)47-28(35(55)48-30)20-25-6-2-1-3-7-25/h1-3,6-7,11-14,27-30H,4-5,8-10,15-23H2,(H,44,54)(H,45,50)(H,46,57)(H,47,56)(H,48,55)(H,51,52)(H4,41,42,43)/t27-,28+,29-,30-/m0/s1" N=C(N)NCCC[C@@H]1NC(=O)[C@H](COC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O N=C(N)NCCCC1NC(=O)C(COC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O BXVLLHXLDWIMKJ-XJYHXZFBSA-N . PDC_00079 Conjugates 8c Investigative . 978.033 . C48H55N11O12 344.22 977.4031662 0.03347 71 10 14 15 "InChI=1S/C48H55N11O12/c1-2-48(30-21-36-39-28(20-27-13-6-7-14-31(27)55-39)24-59(36)44(67)29(30)25-70-45(48)68)71-47(69)52-17-9-8-15-33-41(64)56-32(16-10-18-51-46(49)50)40(63)53-23-37(60)54-35(22-38(61)62)43(66)58-34(42(65)57-33)19-26-11-4-3-5-12-26/h3-7,11-14,20-21,32-35H,2,8-10,15-19,22-25H2,1H3,(H,52,69)(H,53,63)(H,54,60)(H,56,64)(H,57,65)(H,58,66)(H,61,62)(H4,49,50,51)/t32?,33-,34+,35?,48-/m0/s1" CC[C@@]1(OC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CCC1(OC(=O)NCCCCC2NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 UHRRUAHBHWCCFA-MPHDXUKRSA-N . PDC_00080 Cot-APTEDB-SN38 Investigative . . . . . . . . . . . . . . . . PDC_00081 CPP-SA-PTX Investigative . 1704.9 . C84H113N13O25 585 3860 -2.3 122 16 27 37 "InChI=1S/C84H113N13O25/c1-44(2)38-55-77(113)94-54(76(112)96-56(39-62(103)104)73(109)90-42-61(102)92-52(32-23-37-89-80(86)87)75(111)93-53(30-19-21-35-85)74(110)91-46(4)71(107)95-55)31-20-22-36-88-60(101)33-34-63(105)120-67(65(49-24-13-10-14-25-49)97-72(108)50-26-15-11-16-27-50)79(115)119-57-41-84(116)70(121-78(114)51-28-17-12-18-29-51)68-82(9,58(100)40-59-83(68,43-117-59)122-48(6)99)69(106)66(118-47(5)98)64(45(57)3)81(84,7)8/h10-18,24-29,44,46,52-59,65-68,70,100,116H,19-23,30-43,85H2,1-9H3,(H,88,101)(H,90,109)(H,91,110)(H,92,102)(H,93,111)(H,94,113)(H,95,107)(H,96,112)(H,97,108)(H,103,104)(H4,86,87,89)/t46-,52-,53-,54-,55-,56+,57-,58-,59+,65-,66+,67+,68-,70-,82+,83-,84+/m0/s1" C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCCNC(=N)N)CC(=O)O)CCCCNC(=O)CCC(=O)O[C@H]([C@H](C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C(=O)O[C@H]4C[C@]5([C@H]([C@H]6[C@@]([C@H](C[C@@H]7[C@]6(CO7)OC(=O)C)O)(C(=O)[C@@H](C(=C4C)C5(C)C)OC(=O)C)C)OC(=O)C8=CC=CC=C8)O)CC(C)C CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CCCNC(=N)N)CC(=O)O)CCCCNC(=O)CCC(=O)OC(C(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C(=O)OC4CC5(C(C6C(C(CC7C6(CO7)OC(=O)C)O)(C(=O)C(C(=C4C)C5(C)C)OC(=O)C)C)OC(=O)C8=CC=CC=C8)O)CC(C)C KXSIVEWKRFKUHY-XQBHGHMISA-N "2-[(2R,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-20-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-14-methyl-17-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid" PDC_00082 CPT-AAM-1 Investigative . 3260.809 . C152H219N41O36S2 1147.51 3258.600784 -3.7982 231 36 46 96 "InChI=1S/C152H219N41O36S2/c1-24-79(17)120(185-115(198)55-153)141(216)162-62-116(199)169-82(20)128(203)186-118(77(13)14)143(218)180-100(43-73(5)6)130(205)179-108(53-93-61-160-72-168-93)138(213)187-119(78(15)16)144(219)181-102(45-75(9)10)136(211)190-124(85(23)196)147(222)191-123(84(22)195)142(217)163-63-117(200)171-109(46-76(11)12)149(224)192-40-32-37-112(192)140(215)170-83(21)127(202)174-101(44-74(7)8)135(210)188-122(81(19)26-3)146(221)183-110(65-194)139(214)175-103(48-87-56-161-98-36-31-29-34-94(87)98)137(212)189-121(80(18)25-2)145(220)182-107(52-92-60-159-71-167-92)134(209)178-106(51-91-59-158-70-166-91)133(208)177-105(50-90-58-157-69-165-90)132(207)176-104(49-89-57-156-68-164-89)131(206)173-99(38-39-114(154)197)129(204)184-111(126(155)201)67-231-230-42-41-227-151(226)229-152(27-4)96-54-113-125-88(47-86-33-28-30-35-97(86)172-125)64-193(113)148(223)95(96)66-228-150(152)225/h28-31,33-36,47,54,56-61,68-85,99-112,118-124,161,194-196H,24-27,32,37-46,48-53,55,62-67,153H2,1-23H3,(H2,154,197)(H2,155,201)(H,156,164)(H,157,165)(H,158,166)(H,159,167)(H,160,168)(H,162,216)(H,163,217)(H,169,199)(H,170,215)(H,171,200)(H,173,206)(H,174,202)(H,175,214)(H,176,207)(H,177,208)(H,178,209)(H,179,205)(H,180,218)(H,181,219)(H,182,220)(H,183,221)(H,184,204)(H,185,198)(H,186,203)(H,187,213)(H,188,210)(H,189,212)(H,190,211)(H,191,222)/t79-,80-,81-,82-,83-,84+,85+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,118-,119-,120-,121-,122-,123-,124-,152-/m0/s1" [H]NCC(=O)N[C@]([H])(C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)C(C)C)[C@@H](C)CC [H]NCC(=O)NC([H])(C(=O)NCC(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1cn([H])cn1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CO[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC([H])(C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CCC(=O)N[H])C(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O)C(C)CC)C(C)CC)C(C)O[H])C(C)O[H])C(C)C)C(C)C)C(C)CC HGFWRDGRDDUHSD-RTPBLDAXSA-N . PDC_00083 CPT-AAM-2 Investigative . 3331.888 . C155H224N42O37S2 1190.6 3329.637898 -4.1641 236 37 47 99 "InChI=1S/C155H224N42O37S2/c1-24-80(17)122(191-131(208)98(156)68-236-235-44-43-232-154(231)234-155(27-4)97-56-115-127-89(49-87-33-28-30-35-99(87)176-127)65-197(115)151(228)96(97)67-233-153(155)230)144(221)166-63-118(203)173-83(20)130(207)189-120(78(13)14)146(223)185-103(45-74(5)6)133(210)184-111(55-94-62-164-73-172-94)141(218)190-121(79(15)16)147(224)186-105(47-76(9)10)139(216)194-126(86(23)200)150(227)195-125(85(22)199)145(222)167-64-119(204)175-112(48-77(11)12)152(229)196-42-32-37-114(196)143(220)174-84(21)129(206)179-104(46-75(7)8)138(215)192-124(82(19)26-3)149(226)188-113(66-198)142(219)180-106(50-88-57-165-100-36-31-29-34-95(88)100)140(217)193-123(81(18)25-2)148(225)187-110(54-93-61-163-72-171-93)137(214)183-109(53-92-60-162-71-170-92)136(213)182-108(52-91-59-161-70-169-91)135(212)181-107(51-90-58-160-69-168-90)134(211)178-102(39-41-117(158)202)132(209)177-101(128(159)205)38-40-116(157)201/h28-31,33-36,49,56-62,69-86,98,101-114,120-126,165,198-200H,24-27,32,37-48,50-55,63-68,156H2,1-23H3,(H2,157,201)(H2,158,202)(H2,159,205)(H,160,168)(H,161,169)(H,162,170)(H,163,171)(H,164,172)(H,166,221)(H,167,222)(H,173,203)(H,174,220)(H,175,204)(H,177,209)(H,178,211)(H,179,206)(H,180,219)(H,181,212)(H,182,213)(H,183,214)(H,184,210)(H,185,223)(H,186,224)(H,187,225)(H,188,226)(H,189,207)(H,190,218)(H,191,208)(H,192,215)(H,193,217)(H,194,216)(H,195,227)/t80-,81-,82-,83-,84-,85+,86+,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,120-,121-,122-,123-,124-,125-,126-,155-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O[H])[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(N)=O [H]NC(=O)CCC(NC(=O)C(CCC(=O)N[H])NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C([H])(NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C([H])(NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C([H])(NC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(C)CC)C(C)C)C(C)C)C(C)O[H])C(C)O[H])C(C)CC)C(C)CC)C(N)=O VJQCJASMWSMMSZ-BIABOANTSA-N . PDC_00084 Cq-C10-TP10 Investigative . 2626.753 . C127H214ClN31O26 904.71 2624.606484 0.3902 185 31 32 98 "InChI=1S/C127H214ClN31O26/c1-22-76(15)107(126(184)151-93(109(134)167)59-70(3)4)159-119(177)91(40-29-33-54-132)149-117(175)90(39-28-32-53-131)148-112(170)81(20)145-121(179)96(62-73(9)10)152-113(171)80(19)142-111(169)79(18)144-120(178)95(61-72(7)8)153-114(172)82(21)143-116(174)89(38-27-31-52-130)150-122(180)97(63-74(11)12)156-125(183)100(67-101(133)161)157-127(185)108(77(16)23-2)158-118(176)88(37-26-30-51-129)146-105(165)69-140-115(173)94(60-71(5)6)154-123(181)98(64-75(13)14)155-124(182)99(65-83-42-45-85(160)46-43-83)147-106(166)68-139-110(168)78(17)141-104(164)41-25-24-34-56-137-102(162)48-49-103(163)138-57-36-35-55-135-87-50-58-136-92-66-84(128)44-47-86(87)92/h42-47,50,58,66,70-82,88-91,93-100,107-108,160H,22-41,48-49,51-57,59-65,67-69,129-132H2,1-21H3,(H2,133,161)(H2,134,167)(H,135,136)(H,137,162)(H,138,163)(H,139,168)(H,140,173)(H,141,164)(H,142,169)(H,143,174)(H,144,178)(H,145,179)(H,146,165)(H,147,166)(H,148,170)(H,149,175)(H,150,180)(H,151,184)(H,152,171)(H,153,172)(H,154,181)(H,155,182)(H,156,183)(H,157,185)(H,158,176)(H,159,177)/t76-,77-,78-,79-,80-,81-,82-,88-,89-,90-,91-,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCNC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(C)NC(=O)CCCCCNC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC)C(C)CC KOZPVDIYFOKLPQ-SLCMYLAPSA-N . PDC_00085 Cq-C4-DPT-sh1 Investigative . 1841.801 . C87H154ClN25O16 704.13 1840.169392 -0.2337 129 24 24 77 "InChI=1S/C87H154ClN25O16/c1-9-53(6)72(75(95)118)111-81(124)64(32-17-23-46-94)109-86(129)74(55(8)11-3)113-83(126)66(36-39-70(116)117)106-80(123)65(33-26-49-101-87(96)97)105-79(122)62(30-15-21-44-92)108-85(128)73(54(7)10-2)112-82(125)63(31-16-22-45-93)104-77(120)60(28-13-19-42-90)102-76(119)59(27-12-18-41-89)103-78(121)61(29-14-20-43-91)107-84(127)71(52(4)5)110-69(115)38-37-68(114)100-48-25-24-47-98-58-40-50-99-67-51-56(88)34-35-57(58)67/h34-35,40,50-55,59-66,71-74H,9-33,36-39,41-49,89-94H2,1-8H3,(H2,95,118)(H,98,99)(H,100,114)(H,102,119)(H,103,121)(H,104,120)(H,105,122)(H,106,123)(H,107,127)(H,108,128)(H,109,129)(H,110,115)(H,111,124)(H,112,125)(H,113,126)(H,116,117)(H4,96,97,101)/t53-,54-,55-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(C)C)C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)O)C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)NC([H])(C(N)=O)C(C)CC)C(C)CC)C(C)CC KGUQGARTEZZORW-SDRIQELBSA-N . PDC_00086 Cq-C4-DPT-sh2 Investigative . 2733.846 . C122H219ClN46O23 1214.64 2731.706975 -8.0299 192 39 34 105 "InChI=1S/C122H219ClN46O23/c1-13-69(10)96(99(130)175)167-112(188)88(62-66(4)5)164-106(182)79(34-25-56-147-118(133)134)156-102(178)77(31-17-20-51-125)154-110(186)85(42-45-92(128)171)160-104(180)82(37-28-59-150-121(139)140)162-116(192)98(71(12)15-3)169-114(190)90(64-68(8)9)166-108(184)81(36-27-58-149-120(137)138)158-103(179)78(32-18-21-52-126)155-111(187)86(43-46-93(129)172)161-105(181)83(38-29-60-151-122(141)142)163-115(191)97(70(11)14-2)168-113(189)89(63-67(6)7)165-107(183)80(35-26-57-148-119(135)136)157-101(177)76(30-16-19-50-124)153-109(185)84(41-44-91(127)170)159-100(176)75(33-24-55-146-117(131)132)152-95(174)48-47-94(173)145-54-23-22-53-143-74-49-61-144-87-65-72(123)39-40-73(74)87/h39-40,49,61,65-71,75-86,88-90,96-98H,13-38,41-48,50-60,62-64,124-126H2,1-12H3,(H2,127,170)(H2,128,171)(H2,129,172)(H2,130,175)(H,143,144)(H,145,173)(H,152,174)(H,153,185)(H,154,186)(H,155,187)(H,156,178)(H,157,177)(H,158,179)(H,159,176)(H,160,180)(H,161,181)(H,162,192)(H,163,191)(H,164,182)(H,165,183)(H,166,184)(H,167,188)(H,168,189)(H,169,190)(H4,131,132,146)(H4,133,134,147)(H4,135,136,148)(H4,137,138,149)(H4,139,140,150)(H4,141,142,151)/t69-,70-,71-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,88-,89-,90-,96-,97-,98-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(CCC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(N)=O)C(C)CC)C(C)CC)C(C)CC TVNOFCVTYQCIAZ-CRQAXDRDSA-N . PDC_00087 Cq-C4-IDR-1018 Investigative . 1867.762 . C88H144ClN29O14 719.7 1866.113608 -0.6558 132 24 20 60 "InChI=1S/C88H144ClN29O14/c1-14-50(11)71(83(131)113-65(43-53-45-106-57-25-17-16-24-55(53)57)78(126)109-60(27-21-38-103-86(93)94)75(123)108-59(73(90)121)26-20-37-102-85(91)92)117-77(125)62(29-23-40-105-88(97)98)111-82(130)70(49(9)10)115-74(122)52(13)107-80(128)69(48(7)8)116-84(132)72(51(12)15-2)118-79(127)64(42-46(3)4)112-76(124)61(28-22-39-104-87(95)96)110-81(129)68(47(5)6)114-67(120)33-32-66(119)101-36-19-18-35-99-58-34-41-100-63-44-54(89)30-31-56(58)63/h16-17,24-25,30-31,34,41,44-52,59-62,64-65,68-72,106H,14-15,18-23,26-29,32-33,35-40,42-43H2,1-13H3,(H2,90,121)(H,99,100)(H,101,119)(H,107,128)(H,108,123)(H,109,126)(H,110,129)(H,111,130)(H,112,124)(H,113,131)(H,114,120)(H,115,122)(H,116,132)(H,117,125)(H,118,127)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)/t50-,51-,52-,59-,60-,61-,62-,64-,65-,68-,69-,70-,71-,72-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@]([H])(NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@H](NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(N)=O [H]NC(N)=NCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C([H])(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(C)C)C(C)CC)C(C)C)C(C)C)C(C)CC)C(N)=O LAKKKKZBLXHOCM-UDAXDCLCSA-N . PDC_00088 Cq-C4-PasTAT Investigative . 2852.884 . C130H212ClN47O24 1203.38 2850.650188 -9.2434 202 37 35 99 "InChI=1S/C130H212ClN47O24/c1-5-76(4)106(175-119(197)94(69-75(2)3)173-118(196)96(71-78-31-10-7-11-32-78)174-117(195)95(70-77-29-8-6-9-30-77)162-103(182)52-51-102(181)152-58-19-18-57-150-81-53-65-151-93-72-79(131)45-46-80(81)93)124(202)177-67-27-43-98(177)121(199)171-83(33-12-15-54-132)108(186)160-73-104(183)159-74-105(184)161-84(36-20-59-153-125(138)139)109(187)164-85(34-13-16-55-133)110(188)165-86(35-14-17-56-134)111(189)166-87(37-21-60-154-126(140)141)112(190)167-89(39-23-62-156-128(144)145)114(192)170-91(48-50-101(136)180)116(194)169-88(38-22-61-155-127(142)143)113(191)168-90(40-24-63-157-129(146)147)115(193)172-92(41-25-64-158-130(148)149)122(200)178-68-28-44-99(178)123(201)176-66-26-42-97(176)120(198)163-82(107(137)185)47-49-100(135)179/h6-11,29-32,45-46,53,65,72,75-76,82-92,94-99,106H,5,12-28,33-44,47-52,54-64,66-71,73-74,132-134H2,1-4H3,(H2,135,179)(H2,136,180)(H2,137,185)(H,150,151)(H,152,181)(H,159,183)(H,160,186)(H,161,184)(H,162,182)(H,163,198)(H,164,187)(H,165,188)(H,166,189)(H,167,190)(H,168,191)(H,169,194)(H,170,192)(H,171,199)(H,172,193)(H,173,196)(H,174,195)(H,175,197)(H4,138,139,153)(H4,140,141,154)(H4,142,143,155)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)/t76-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,94-,95-,96-,97-,98-,99-,106-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)[C@@H](C)CC)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[H])C(N)=O [H]NCCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)CNC(=O)C(CCCCN[H])NC(=O)C1CCCN1C(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(C)CC)C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)N[H])C(N)=O KYQXBHNNCWTIOP-JADUCONTSA-N . PDC_00089 Cq-C4-Penetratin Investigative . 2577.592 . C121H187ClN38O21S 1020.84 2575.414224 -3.162 182 34 31 94 "InChI=1S/C121H187ClN38O21S/c1-6-69(3)101(160-112(175)89(44-46-97(128)162)151-104(167)82(38-25-57-140-119(131)132)145-100(165)48-47-99(164)139-56-24-23-55-137-80-49-60-138-91-65-74(122)41-42-77(80)91)117(180)154-85(37-18-22-54-126)111(174)159-102(70(4)7-2)118(181)158-94(64-73-68-144-79-33-14-12-31-76(73)79)115(178)155-92(62-71-28-9-8-10-29-71)113(176)152-88(43-45-96(127)161)109(172)157-95(66-98(129)163)116(179)150-87(40-27-59-142-121(135)136)106(169)148-86(39-26-58-141-120(133)134)107(170)153-90(50-61-182-5)110(173)147-84(36-17-21-53-125)108(171)156-93(63-72-67-143-78-32-13-11-30-75(72)78)114(177)149-83(35-16-20-52-124)105(168)146-81(103(130)166)34-15-19-51-123/h8-14,28-33,41-42,49,60,65,67-70,81-90,92-95,101-102,143-144H,6-7,15-27,34-40,43-48,50-59,61-64,66,123-126H2,1-5H3,(H2,127,161)(H2,128,162)(H2,129,163)(H2,130,166)(H,137,138)(H,139,164)(H,145,165)(H,146,168)(H,147,173)(H,148,169)(H,149,177)(H,150,179)(H,151,167)(H,152,176)(H,153,170)(H,154,180)(H,155,178)(H,156,171)(H,157,172)(H,158,181)(H,159,174)(H,160,175)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)/t69-,70-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,92-,93-,94-,95-,101-,102-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)[C@@H](C)CC)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCCCN[H])NC(=O)C(CCSC)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CCC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(C)CC)C(C)CC)C(N)=O SIPVNLUAMJFCGQ-JYTCGVFASA-N . PDC_00090 Cq-C4-R9 Investigative . 1754.535 . C71H129ClN40O11 938.61 1753.045303 -10.6924 123 30 22 63 "InChI=1S/C71H129ClN40O11/c72-39-21-22-40-41(25-37-93-51(40)38-39)92-26-1-2-27-94-52(113)23-24-53(114)104-43(13-4-29-96-64(76)77)55(116)106-45(15-6-31-98-66(80)81)57(118)108-47(17-8-33-100-68(84)85)59(120)110-49(19-10-35-102-70(88)89)61(122)112-50(20-11-36-103-71(90)91)62(123)111-48(18-9-34-101-69(86)87)60(121)109-46(16-7-32-99-67(82)83)58(119)107-44(14-5-30-97-65(78)79)56(117)105-42(54(73)115)12-3-28-95-63(74)75/h21-22,25,37-38,42-50H,1-20,23-24,26-36H2,(H2,73,115)(H,92,93)(H,94,113)(H,104,114)(H,105,117)(H,106,116)(H,107,119)(H,108,118)(H,109,121)(H,110,120)(H,111,123)(H,112,122)(H4,74,75,95)(H4,76,77,96)(H4,78,79,97)(H4,80,81,98)(H4,82,83,99)(H4,84,85,100)(H4,86,87,101)(H4,88,89,102)(H4,90,91,103)/t42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(N)=O [H]NC(N)=NCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(N)=O WPULOBHYURYJPS-YKPIBRNVSA-N . PDC_00091 Cq-C4-TAT Investigative . 2049.866 . C87H150ClN39O17 982.45 2048.176042 -10.4812 144 30 27 73 "InChI=1S/C87H150ClN39O17/c88-49-25-26-50-51(33-44-107-62(50)47-49)106-36-5-6-37-108-67(130)31-32-68(131)115-48-69(132)116-53(17-7-38-109-82(94)95)71(134)118-54(15-1-3-34-89)72(135)119-55(16-2-4-35-90)73(136)120-56(18-8-39-110-83(96)97)74(137)121-58(20-10-41-112-85(100)101)76(139)124-60(28-30-66(92)129)78(141)123-57(19-9-40-111-84(98)99)75(138)122-59(21-11-42-113-86(102)103)77(140)125-61(22-12-43-114-87(104)105)80(143)127-46-14-24-64(127)81(144)126-45-13-23-63(126)79(142)117-52(70(93)133)27-29-65(91)128/h25-26,33,44,47,52-61,63-64H,1-24,27-32,34-43,45-46,48,89-90H2,(H2,91,128)(H2,92,129)(H2,93,133)(H,106,107)(H,108,130)(H,115,131)(H,116,132)(H,117,142)(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,141)(H,124,139)(H,125,140)(H4,94,95,109)(H4,96,97,110)(H4,98,99,111)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[H])C(N)=O [H]NCCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)N[H])C(N)=O JTVODHRWNBOGEG-VDWKKGGXSA-N . PDC_00092 Cq-C4-TP10 Investigative . 2513.593 . C121H203ClN30O25 875.61 2511.52242 -0.2864 177 30 31 91 "InChI=1S/C121H203ClN30O25/c1-22-71(15)101(120(176)144-88(103(128)159)54-65(3)4)152-113(169)86(37-27-31-51-131-97(155)44-45-98(156)132-52-33-32-50-129-82-46-53-130-87-61-79(122)40-43-81(82)87)142-111(167)85(36-26-30-49-125)141-106(162)76(20)138-115(171)91(57-68(9)10)145-107(163)75(19)135-105(161)74(18)137-114(170)90(56-67(7)8)146-108(164)77(21)136-110(166)84(35-25-29-48-124)143-116(172)92(58-69(11)12)149-119(175)95(62-96(127)154)150-121(177)102(72(16)23-2)151-112(168)83(34-24-28-47-123)139-99(157)64-134-109(165)89(55-66(5)6)147-117(173)93(59-70(13)14)148-118(174)94(60-78-38-41-80(153)42-39-78)140-100(158)63-133-104(160)73(17)126/h38-43,46,53,61,65-77,83-86,88-95,101-102,153H,22-37,44-45,47-52,54-60,62-64,123-126H2,1-21H3,(H2,127,154)(H2,128,159)(H,129,130)(H,131,155)(H,132,156)(H,133,160)(H,134,165)(H,135,161)(H,136,166)(H,137,170)(H,138,171)(H,139,157)(H,140,158)(H,141,162)(H,142,167)(H,143,172)(H,144,176)(H,145,163)(H,146,164)(H,147,173)(H,148,174)(H,149,175)(H,150,177)(H,151,168)(H,152,169)/t71-,72-,73-,74-,75-,76-,77-,83-,84-,85-,86-,88-,89-,90-,91-,92-,93-,94-,95-,101-,102-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(C)N)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCNC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC)C(C)CC XQSOXVJQFMSMOI-CTVKTLKTSA-N . PDC_00093 Cq-C4-Transportan Investigative . 3172.306 . C151H245ClN38O34 1149.55 3169.829895 -3.7276 224 40 40 114 "InChI=1S/C151H245ClN38O34/c1-25-85(17)125(149(222)178-106(128(159)201)61-78(3)4)189-138(211)104(44-32-36-57-156)176-136(209)103(43-31-35-56-155)175-131(204)90(22)171-140(213)109(64-81(9)10)179-132(205)89(21)167-130(203)88(20)170-139(212)108(63-80(7)8)180-133(206)91(23)169-135(208)102(42-30-34-55-154)177-141(214)110(65-82(11)12)183-145(218)116(72-119(158)195)186-150(223)126(86(18)26-2)188-137(210)101(41-29-33-54-153)172-123(199)76-166-134(207)107(62-79(5)6)181-142(215)111(66-83(13)14)182-144(217)113(68-93-45-48-96(193)49-46-93)173-124(200)75-165-129(202)87(19)168-148(221)117(77-191)187-146(219)115(71-118(157)194)184-143(216)112(67-84(15)16)185-151(224)127(92(24)192)190-147(220)114(69-94-73-163-99-40-28-27-39-97(94)99)174-122(198)74-164-121(197)52-51-120(196)162-59-38-37-58-160-100-53-60-161-105-70-95(152)47-50-98(100)105/h27-28,39-40,45-50,53,60,70,73,78-92,101-104,106-117,125-127,163,191-193H,25-26,29-38,41-44,51-52,54-59,61-69,71-72,74-77,153-156H2,1-24H3,(H2,157,194)(H2,158,195)(H2,159,201)(H,160,161)(H,162,196)(H,164,197)(H,165,202)(H,166,207)(H,167,203)(H,168,221)(H,169,208)(H,170,212)(H,171,213)(H,172,199)(H,173,200)(H,174,198)(H,175,204)(H,176,209)(H,177,214)(H,178,222)(H,179,205)(H,180,206)(H,181,215)(H,182,217)(H,183,218)(H,184,216)(H,185,224)(H,186,223)(H,187,219)(H,188,210)(H,189,211)(H,190,220)/t85-,86-,87-,88-,89-,90-,91-,92+,101-,102-,103-,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,125-,126-,127-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)CNC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)[C@@H](C)O[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(C)NC(=O)C(CO[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C([H])(NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)CNC(=O)CCC(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(C)O[H])C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC)C(C)CC URAYWAHVUWBIHH-IVCPBFOXSA-N . PDC_00094 Cq-S-S-TP10 Investigative . 2635.811 . C123H209ClN32O25S2 927.65 2633.51966 -1.0306 183 32 35 96 "InChI=1S/C123H209ClN32O25S2/c1-22-71(15)101(122(180)148-90(103(132)161)52-65(3)4)156-115(173)88(37-27-31-48-128)146-113(171)87(36-26-30-47-127)145-106(164)76(20)142-117(175)93(55-68(9)10)149-107(165)75(19)138-105(163)74(18)141-116(174)92(54-67(7)8)150-108(166)77(21)140-112(170)86(35-25-29-46-126)147-118(176)94(56-69(11)12)153-121(179)97(60-98(131)158)154-123(181)102(72(16)23-2)155-114(172)85(34-24-28-45-125)143-99(159)62-137-111(169)91(53-66(5)6)151-119(177)95(57-70(13)14)152-120(178)96(58-78-38-41-80(157)42-39-78)144-100(160)61-136-104(162)73(17)139-110(168)83(130)64-183-182-63-82(129)109(167)135-50-33-32-49-133-84-44-51-134-89-59-79(124)40-43-81(84)89/h38-44,51,59,65-77,82-83,85-88,90-97,101-102,157H,22-37,45-50,52-58,60-64,125-130H2,1-21H3,(H2,131,158)(H2,132,161)(H,133,134)(H,135,167)(H,136,162)(H,137,169)(H,138,163)(H,139,168)(H,140,170)(H,141,174)(H,142,175)(H,143,159)(H,144,160)(H,145,164)(H,146,171)(H,147,176)(H,148,180)(H,149,165)(H,150,166)(H,151,177)(H,152,178)(H,153,179)(H,154,181)(H,155,172)(H,156,173)/t71-,72-,73-,74-,75-,76-,77-,82-,83-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-,97-,101-,102-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CSSCC(N)C(=O)NCCCCNc1ccnc2cc(Cl)ccc12)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC)C(C)CC YDSRBGSYZSFGFJ-CFONIZFPSA-N . PDC_00095 Cq-TR-TP10 Investigative . 2651.767 . C127H213ClN34O25 932.34 2649.612966 -0.2147 187 31 35 97 "InChI=1S/C127H213ClN34O25/c1-22-75(15)106(126(186)151-92(108(135)168)57-69(3)4)159-118(178)90(40-29-33-52-132)149-116(176)89(39-28-32-51-131)148-111(171)80(20)144-120(180)95(60-72(9)10)152-112(172)79(19)141-110(170)78(18)143-119(179)94(59-71(7)8)153-113(173)81(21)142-115(175)88(38-27-31-50-130)150-121(181)96(61-73(11)12)156-124(184)99(65-101(133)164)157-127(187)107(76(16)23-2)158-117(177)87(37-26-30-49-129)146-103(166)67-140-114(174)93(58-70(5)6)154-122(182)97(62-74(13)14)155-123(183)98(63-82-42-45-84(163)46-43-82)147-104(167)66-139-109(169)77(17)145-125(185)105(134)100-68-162(161-160-100)56-36-24-25-41-102(165)138-54-35-34-53-136-86-48-55-137-91-64-83(128)44-47-85(86)91/h42-48,55,64,68-81,87-90,92-99,105-107,163H,22-41,49-54,56-63,65-67,129-132,134H2,1-21H3,(H2,133,164)(H2,135,168)(H,136,137)(H,138,165)(H,139,169)(H,140,174)(H,141,170)(H,142,175)(H,143,179)(H,144,180)(H,145,185)(H,146,166)(H,147,167)(H,148,171)(H,149,176)(H,150,181)(H,151,186)(H,152,172)(H,153,173)(H,154,182)(H,155,183)(H,156,184)(H,157,187)(H,158,177)(H,159,178)/t75-,76-,77-,78-,79-,80-,81-,87-,88-,89-,90-,92-,93-,94-,95-,96-,97-,98-,99-,105?,106-,107-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)C(N)c1cn(CCCCCC(=O)NCCCCNc2ccnc3cc(Cl)ccc23)nn1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)c1cn(CCCCCC(=O)NCCCCNc2ccnc3cc(Cl)ccc23)nn1)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC)C(C)CC CRTPTCBRBZDIOT-VHVPIDSZSA-N . PDC_00096 CRB-FFE-YSV Investigative . 1077.073 . C54H67Cl2N7O12 292.9 1075.422476 3.2335 75 10 11 34 "InChI=1S/C54H67Cl2N7O12/c1-34(2)48(54(74)75)62-53(73)45(33-64)61-52(72)44(32-38-18-22-40(65)23-19-38)59-49(69)41(24-25-47(67)68)58-51(71)43(31-37-12-7-4-8-13-37)60-50(70)42(30-36-10-5-3-6-11-36)57-46(66)15-9-14-35-16-20-39(21-17-35)63(28-26-55)29-27-56/h3-8,10-13,16-23,34,41-45,48,64-65H,9,14-15,24-33H2,1-2H3,(H,57,66)(H,58,71)(H,59,69)(H,60,70)(H,61,72)(H,62,73)(H,67,68)(H,74,75)/t41-,42-,43-,44-,45-,48-/m0/s1" [H]OC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](C(=O)O)C(C)C [H]OCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(C(=O)O)C(C)C HDRNNZWXLFISFS-JBADQPKXSA-N . PDC_00097 cRGD-SMCC-DM1 Investigative . 1561.221 . C74H102ClN13O20S 470.15 1559.677331 1.6982 109 11 21 25 "InChI=1S/C74H102ClN13O20S/c1-40-16-14-21-55(105-8)74(103)37-53(106-72(102)85-74)41(2)63-73(4,108-63)56(36-59(91)87(6)51-32-45(30-40)33-52(104-7)62(51)75)107-70(101)42(3)86(5)58(90)26-29-109-54-35-60(92)88(69(54)100)39-44-22-24-46(25-23-44)64(95)78-27-13-12-19-48-66(97)82-47(20-15-28-79-71(76)77)65(96)80-38-57(89)81-50(34-61(93)94)68(99)84-49(67(98)83-48)31-43-17-10-9-11-18-43/h9-11,14,16-18,21,32-33,41-42,44,46-50,53-56,63,103H,12-13,15,19-20,22-31,34-39H2,1-8H3,(H,78,95)(H,80,96)(H,81,89)(H,82,97)(H,83,98)(H,84,99)(H,85,102)(H,93,94)(H4,76,77,79)/b21-14+,40-16+/t41-,42+,44?,46?,47+,48+,49+,50+,53+,54?,55-,56+,63+,73+,74+/m1/s1" [H]N/C(N)=N/CCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)C2CCC(CN3C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]4CC(=O)N(C)c5cc(cc(OC)c5Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]5(O)C[C@]([H])(OC(=O)N5)[C@@H](C)[C@@H]5O[C@@]45C)C3=O)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O [H]NC(N)=NCCCC1NC(=O)C(CCCCNC(=O)C2CCC(CN3C(=O)CC(SCCC(=O)N(C)C(C)C(=O)OC4CC(=O)N(C)c5cc(cc(OC)c5Cl)CC(C)=CC=CC(OC)C5(O)CC([H])(OC(=O)N5)C(C)C5OC45C)C3=O)CC2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O AINKFSPGJKUETH-MJEFIXFRSA-N . PDC_00099 cRGD-SS-DM1 Investigative . 1428.096 . C65H91ClN12O18S2 432.77 1426.570424 1.8026 98 11 20 25 "InChI=1S/C65H91ClN12O18S2/c1-36-16-14-21-48(93-8)65(91)34-47(94-63(90)76-65)37(2)56-64(4,96-56)49(33-53(82)78(6)45-30-40(28-36)31-46(92-7)55(45)66)95-61(89)38(3)77(5)52(81)23-27-98-97-26-22-50(79)69-24-13-12-19-42-58(86)73-41(20-15-25-70-62(67)68)57(85)71-35-51(80)72-44(32-54(83)84)60(88)75-43(59(87)74-42)29-39-17-10-9-11-18-39/h9-11,14,16-18,21,30-31,37-38,41-44,47-49,56,91H,12-13,15,19-20,22-29,32-35H2,1-8H3,(H,69,79)(H,71,85)(H,72,80)(H,73,86)(H,74,87)(H,75,88)(H,76,90)(H,83,84)(H4,67,68,70)/b21-14+,36-16+/t37-,38+,41+,42+,43+,44+,47+,48-,49+,56+,64+,65+/m1/s1" [H]N/C(N)=N/CCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O [H]NC(N)=NCCCC1NC(=O)C(CCCCNC(=O)CCSSCCC(=O)N(C)C(C)C(=O)OC2CC(=O)N(C)c3cc(cc(OC)c3Cl)CC(C)=CC=CC(OC)C3(O)CC([H])(OC(=O)N3)C(C)C3OC23C)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O WXEXBVMYGYTBMQ-LDYVKPSDSA-N . PDC_00100 cRPQ-SMCC-DM1 Investigative . 1601.286 . C77H106ClN13O20S 461.36 1599.708631 2.573 112 10 21 25 "InChI=1S/C77H106ClN13O20S/c1-42-17-14-23-58(108-8)77(106)40-56(109-75(105)87-77)43(2)65-76(4,111-65)59(39-61(93)89(6)54-35-47(33-42)36-55(107-7)64(54)78)110-73(104)44(3)88(5)60(92)28-32-112-57-38-62(94)91(72(57)103)41-46-24-26-48(27-25-46)66(97)81-29-13-12-20-49-67(98)84-50(21-15-30-82-74(79)80)71(102)90-31-16-22-53(90)70(101)86-52(37-63(95)96)69(100)85-51(68(99)83-49)34-45-18-10-9-11-19-45/h9-11,14,17-19,23,35-36,43-44,46,48-53,56-59,65,106H,12-13,15-16,20-22,24-34,37-41H2,1-8H3,(H,81,97)(H,83,99)(H,84,98)(H,85,100)(H,86,101)(H,87,105)(H,95,96)(H4,79,80,82)/b23-14+,42-17+/t43-,44+,46?,48?,49+,50+,51-,52+,53?,56+,57?,58-,59+,65+,76+,77+/m1/s1" [H]N/C(N)=N/CCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)C2CCC(CN3C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]4CC(=O)N(C)c5cc(cc(OC)c5Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]5(O)C[C@]([H])(OC(=O)N5)[C@@H](C)[C@@H]5O[C@@]45C)C3=O)CC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)C2CCCN2C1=O [H]NC(N)=NCCCC1NC(=O)C(CCCCNC(=O)C2CCC(CN3C(=O)CC(SCCC(=O)N(C)C(C)C(=O)OC4CC(=O)N(C)c5cc(cc(OC)c5Cl)CC(C)=CC=CC(OC)C5(O)CC([H])(OC(=O)N5)C(C)C5OC45C)C3=O)CC2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C1=O QAEZOVASSDCDGX-XCJKVFAMSA-N . PDC_00101 cRPQ-SS-DM1 Investigative . 1468.161 . C68H95ClN12O18S2 423.98 1466.601724 2.6774 101 10 20 25 "InChI=1S/C68H95ClN12O18S2/c1-38-17-14-23-51(96-8)68(94)37-50(97-66(93)78-68)39(2)58-67(4,99-58)52(36-55(84)80(6)48-33-42(31-38)34-49(95-7)57(48)69)98-64(92)40(3)79(5)54(83)25-30-101-100-29-24-53(82)72-26-13-12-20-43-59(87)75-44(21-15-27-73-65(70)71)63(91)81-28-16-22-47(81)62(90)77-46(35-56(85)86)61(89)76-45(60(88)74-43)32-41-18-10-9-11-19-41/h9-11,14,17-19,23,33-34,39-40,43-47,50-52,58,94H,12-13,15-16,20-22,24-32,35-37H2,1-8H3,(H,72,82)(H,74,88)(H,75,87)(H,76,89)(H,77,90)(H,78,93)(H,85,86)(H4,70,71,73)/b23-14+,38-17+/t39-,40+,43+,44+,45-,46+,47?,50+,51-,52+,58+,67+,68+/m1/s1" [H]N/C(N)=N/CCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)C2CCCN2C1=O [H]NC(N)=NCCCC1NC(=O)C(CCCCNC(=O)CCSSCCC(=O)N(C)C(C)C(=O)OC2CC(=O)N(C)c3cc(cc(OC)c3Cl)CC(C)=CC=CC(OC)C3(O)CC([H])(OC(=O)N3)C(C)C3OC23C)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C1=O PYWJDIVDKLCSCS-AQBRGWBDSA-N . PDC_00102 CTCE-DTX Investigative . 3104.533 . C143H215N31O44S 1212.36 3102.52599 -9.0258 219 38 50 98 "InChI=1S/C143H215N31O44S/c1-72(2)55-89(163-128(202)95(68-177)169-130(204)109(74(5)6)171-104(185)64-156-117(191)84(146)35-23-26-49-144)122(196)167-93(66-175)126(200)165-91(57-78-40-44-82(180)45-41-78)124(198)161-87(38-29-52-153-136(148)149)119(193)152-51-28-25-37-86(160-121(195)88(39-30-53-154-137(150)151)162-125(199)92(58-79-42-46-83(181)47-43-79)166-127(201)94(67-176)168-123(197)90(56-73(3)4)164-129(203)96(69-178)170-131(205)110(75(7)8)172-105(186)65-157-118(192)85(147)36-24-27-50-145)120(194)158-62-102(183)155-63-103(184)159-97(133(207)208)70-219-99-59-106(187)174(132(99)206)54-48-107(188)215-113(111(80-31-19-17-20-32-80)173-138(211)218-139(11,12)13)135(210)214-98-61-143(212)116(216-134(209)81-33-21-18-22-34-81)114-141(16,115(190)112(189)108(76(98)9)140(143,14)15)100(182)60-101-142(114,71-213-101)217-77(10)179/h17-22,31-34,40-47,72-75,84-101,109-114,116,175-178,180-182,189,212H,23-30,35-39,48-71,144-147H2,1-16H3,(H,152,193)(H,155,183)(H,156,191)(H,157,192)(H,158,194)(H,159,184)(H,160,195)(H,161,198)(H,162,199)(H,163,202)(H,164,203)(H,165,200)(H,166,201)(H,167,196)(H,168,197)(H,169,204)(H,170,205)(H,171,185)(H,172,186)(H,173,211)(H,207,208)(H4,148,149,153)(H4,150,151,154)/t84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99?,100-,101+,109-,110-,111-,112+,113+,114-,116-,141+,142-,143+/m0/s1" [H]NCCCC[C@H](N[H])C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)NCCCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[H])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN[H])N[H])C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C1=O)C(=O)O)C(C)C [H]NCCCCC(N[H])C(=O)NCC(=O)NC(C(=O)NC(CO[H])C(=O)NC(CC(C)C)C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCN=C(N)N[H])C(=O)NCCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(CC(C)C)NC(=O)C(CO[H])NC(=O)C(NC(=O)CNC(=O)C(CCCCN[H])N[H])C(C)C)C(=O)NCC(=O)NCC(=O)NC(CSC1CC(=O)N(CCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(O)C(=C2C)C3(C)C)C(NC(=O)OC(C)(C)C)c2ccccc2)C1=O)C(=O)O)C(C)C QUSLBGREHCNOEP-VOZXPVBBSA-N . PDC_00103 SC-CTCE-DTX Investigative . 3104.533 . C143H215N31O44S 1212.36 3102.52599 -9.0258 219 38 50 98 "InChI=1S/C143H215N31O44S/c1-72(2)55-84(146)117(191)167-94(67-176)128(202)165-91(57-78-40-44-82(180)45-41-78)125(199)171-109(74(5)6)130(204)163-87(35-23-26-49-144)120(194)157-64-104(185)159-89(38-29-52-153-136(148)149)123(197)169-93(66-175)122(196)152-51-28-25-37-86(162-127(201)96(69-178)170-124(198)90(39-30-53-154-137(150)151)160-105(186)65-158-121(195)88(36-24-27-50-145)164-131(205)110(75(7)8)172-126(200)92(58-79-42-46-83(181)47-43-79)166-129(203)95(68-177)168-118(192)85(147)56-73(3)4)119(193)156-62-102(183)155-63-103(184)161-97(133(207)208)70-219-99-59-106(187)174(132(99)206)54-48-107(188)215-113(111(80-31-19-17-20-32-80)173-138(211)218-139(11,12)13)135(210)214-98-61-143(212)116(216-134(209)81-33-21-18-22-34-81)114-141(16,115(190)112(189)108(76(98)9)140(143,14)15)100(182)60-101-142(114,71-213-101)217-77(10)179/h17-22,31-34,40-47,72-75,84-101,109-114,116,175-178,180-182,189,212H,23-30,35-39,48-71,144-147H2,1-16H3,(H,152,196)(H,155,183)(H,156,193)(H,157,194)(H,158,195)(H,159,185)(H,160,186)(H,161,184)(H,162,201)(H,163,204)(H,164,205)(H,165,202)(H,166,203)(H,167,191)(H,168,192)(H,169,197)(H,170,198)(H,171,199)(H,172,200)(H,173,211)(H,207,208)(H4,148,149,153)(H4,150,151,154)/t84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99?,100-,101+,109-,110-,111-,112+,113+,114-,116-,141+,142-,143+/m0/s1" [H]NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](CC(C)C)N[H])C(C)C)C(=O)NCC(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CO[H])C(=O)NCCCC[C@H](NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](CC(C)C)N[H])C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C1=O)C(=O)O [H]NCCCCC(NC(=O)C(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(CC(C)C)N[H])C(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)NCCCCC(NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(CC(C)C)N[H])C(C)C)C(=O)NCC(=O)NCC(=O)NC(CSC1CC(=O)N(CCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(O)C(=C2C)C3(C)C)C(NC(=O)OC(C)(C)C)c2ccccc2)C1=O)C(=O)O OVRBKIMZKBFYBF-VOZXPVBBSA-N . PDC_00104 Cyclic NGR peptidedaunomycin conjugates 1 Investigative . 1686.825 . C75H103N19O24S 690.14 1685.714406 -6.9414 119 21 28 37 "InChI=1S/C75H103N19O24S/c1-35(2)21-44(69(109)86-30-54(99)88-42(68(78)108)16-9-10-19-81-51(96)27-83-52(97)28-85-71(111)47-33-119-34-57(102)91-46(24-50(77)95)70(110)87-31-55(100)89-43(72(112)93-47)17-12-20-82-74(79)80)92-73(113)45(22-38-13-7-6-8-14-38)90-53(98)29-84-56(101)32-116-94-37(4)75(114)25-40-60(49(26-75)118-58-23-41(76)63(103)36(3)117-58)67(107)62-61(65(40)105)64(104)39-15-11-18-48(115-5)59(39)66(62)106/h6-8,11,13-15,18,35-36,41-47,49,58,63,103,105,107,114H,9-10,12,16-17,19-34,76H2,1-5H3,(H2,77,95)(H2,78,108)(H,81,96)(H,83,97)(H,84,101)(H,85,111)(H,86,109)(H,87,110)(H,88,99)(H,89,100)(H,90,98)(H,91,102)(H,92,113)(H,93,112)(H4,79,80,82)/b94-37+/t36-,41-,42-,43-,44-,45-,46-,47-,49-,58?,63+,75-/m0/s1" [H]NC(=O)C[C@@H]1NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(N)=O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC1=O [H]NC(=O)CC1NC(=O)CSCC(C(=O)NCC(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(N)=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC1=O HPFYWTGVIVPAQS-AZVJSMPHSA-N . PDC_00105 "Cytolysin[F7,P34]-NPY bioconjugate" Investigative . 5303.213 . C246H368FN61O63S3 1955.63 5299.661363 -7.9121 374 61 70 170 "InChI=1S/C246H368FN61O63S3/c1-24-97-303(241(368)200(134(15)27-4)300-227(355)182-54-33-36-98-302(182)23)188(131(11)12)121-189(371-141(22)311)235-297-181(126-372-235)225(353)274-150(109-143-60-72-149(247)73-61-143)108-135(16)202(330)263-96-104-373-374-125-158(250)206(334)262-95-88-191(318)261-90-35-32-49-165(281-224(352)180(124-309)296-231(359)185-57-43-100-305(185)237(364)157(249)110-144-62-74-152(312)75-63-144)238(365)308-103-45-59-187(308)230(358)292-177(120-197(328)329)221(349)294-178(114-142-46-29-28-30-47-142)240(367)306-101-41-55-183(306)226(354)268-123-192(319)275-163(84-86-193(320)321)211(339)290-175(118-195(324)325)214(342)273-139(20)236(363)304-99-42-56-184(304)228(356)272-138(19)204(332)277-164(85-87-194(322)323)212(340)291-176(119-196(326)327)220(348)284-167(105-128(5)6)213(341)271-136(17)203(331)276-160(50-37-91-264-243(252)253)208(336)286-171(112-146-66-78-154(314)79-67-146)217(345)287-170(111-145-64-76-153(313)77-65-145)216(344)278-159(48-31-34-89-248)207(335)270-137(18)205(333)283-168(106-129(7)8)215(343)279-161(51-38-92-265-244(254)255)209(337)289-173(116-151-122-260-127-269-151)218(346)288-172(113-147-68-80-155(315)81-69-147)223(351)298-198(132(13)25-2)232(360)293-174(117-190(251)317)219(347)285-169(107-130(9)10)222(350)299-199(133(14)26-3)233(361)301-201(140(21)310)234(362)282-166(53-40-94-267-246(258)259)239(366)307-102-44-58-186(307)229(357)280-162(52-39-93-266-245(256)257)210(338)295-179(242(369)370)115-148-70-82-156(316)83-71-148/h28-30,46-47,60-83,122,126-140,150,157-180,182-189,198-201,309-310,312-316H,24-27,31-45,48-59,84-121,123-125,248-250H2,1-23H3,(H2,251,317)(H,260,269)(H,261,318)(H,262,334)(H,263,330)(H,268,354)(H,270,335)(H,271,341)(H,272,356)(H,273,342)(H,274,353)(H,275,319)(H,276,331)(H,277,332)(H,278,344)(H,279,343)(H,280,357)(H,281,352)(H,282,362)(H,283,333)(H,284,348)(H,285,347)(H,286,336)(H,287,345)(H,288,346)(H,289,337)(H,290,339)(H,291,340)(H,292,358)(H,293,360)(H,294,349)(H,295,338)(H,296,359)(H,298,351)(H,299,350)(H,300,355)(H,301,361)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,369,370)(H4,252,253,264)(H4,254,255,265)(H4,256,257,266)(H4,258,259,267)/t132-,133-,134-,135-,136-,137-,138-,139-,140+,150+,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,182+,183-,184-,185-,186-,187-,188+,189+,198-,199-,200-,201-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CCNC(=O)[C@@H](N)CSSCCNC(=O)[C@@H](C)C[C@H](Cc1ccc(F)cc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1)NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)CCNC(=O)C(N)CSSCCNC(=O)C(C)CC(Cc1ccc(F)cc1)NC(=O)c1csc(C(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C2CCCCN2C)C(C)CC)OC(C)=O)n1)NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC)C(C)CC PDZRPAVYUXBXBM-WEELUINUSA-N . PDC_00106 Dau=Aoa-GFLG-c[DKP-RGD] Investigative . 1587.666 . C75H94N16O23 600.87 1586.667773 -3.82113 114 19 25 29 "InChI=1S/C75H94N16O23/c1-35(2)21-45(69(105)83-30-53(93)80-28-39-16-18-40(19-17-39)33-91-49-25-52(92)85-44(14-10-20-79-74(77)78)68(104)84-32-55(95)87-47(24-57(97)98)70(106)82-29-48(73(91)109)89-72(49)108)88-71(107)46(22-38-11-7-6-8-12-38)86-54(94)31-81-56(96)34-112-90-37(4)75(110)26-42-60(51(27-75)114-58-23-43(76)63(99)36(3)113-58)67(103)62-61(65(42)101)64(100)41-13-9-15-50(111-5)59(41)66(62)102/h6-9,11-13,15-19,35-36,43-49,51,58,63,99,101,103,110H,10,14,20-34,76H2,1-5H3,(H,80,93)(H,81,96)(H,82,106)(H,83,105)(H,84,104)(H,85,92)(H,86,94)(H,87,95)(H,88,107)(H,89,108)(H,97,98)(H4,77,78,79)/b90-37+/t36-,43-,44-,45-,46-,47-,48-,49+,51-,58?,63+,75-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCc1ccc(CN2C(=O)[C@@H]4CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]2C(=O)N4)cc1)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NOCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCc1ccc(CN2C(=O)C4CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CC2C(=O)N4)cc1)CC3OC1CC(N)C(O)C(C)O1 KEYHXTCGEUUDJA-ANYUMCRYSA-N . PDC_00107 Dau=Aoa-LRRYfQWAVβAlaHStaNle-NH₂ Investigative . 2298.635 . C112H156N26O27 868.57 2297.163324 -1.3956 165 28 32 64 "InChI=1S/C112H156N26O27/c1-12-13-26-71(99(115)150)127-86(143)48-81(140)75(41-55(2)3)133-108(159)80(46-64-52-120-54-125-64)128-85(142)37-40-121-109(160)93(57(6)7)137-100(151)58(8)126-104(155)79(45-63-51-124-70-27-18-17-24-66(63)70)136-103(154)74(35-36-84(114)141)132-106(157)77(43-61-22-15-14-16-23-61)135-107(158)78(44-62-31-33-65(139)34-32-62)134-102(153)73(29-21-39-123-111(118)119)130-101(152)72(28-20-38-122-110(116)117)131-105(156)76(42-56(4)5)129-87(144)53-163-138-60(10)112(161)49-68-90(83(50-112)165-88-47-69(113)94(145)59(9)164-88)98(149)92-91(96(68)147)95(146)67-25-19-30-82(162-11)89(67)97(92)148/h14-19,22-25,27,30-34,51-52,54-59,69,71-81,83,88,93-94,124,139-140,145,147,149,161H,12-13,20-21,26,28-29,35-50,53,113H2,1-11H3,(H2,114,141)(H2,115,150)(H,120,125)(H,121,160)(H,126,155)(H,127,143)(H,128,142)(H,129,144)(H,130,152)(H,131,156)(H,132,157)(H,133,159)(H,134,153)(H,135,158)(H,136,154)(H,137,151)(H4,116,117,122)(H4,118,119,123)/b138-60+/t58-,59-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,88?,93-,94+,112-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCCC)C(N)=O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(O)CC(=O)NC(CCCC)C(N)=O)C(C)C HLHNROOYSWHROP-UAAWZGDUSA-N . PDC_00108 Dau=Aoa-LRRYfQWAVGHStaL-NH₂ Investigative . 2284.608 . C111H154N26O27 868.57 2283.147674 -1.9298 164 28 32 62 "InChI=1S/C111H154N26O27/c1-53(2)37-73(80(139)45-84(141)126-74(98(114)149)38-54(3)4)132-107(158)79(43-63-49-119-52-124-63)127-85(142)50-123-108(159)92(56(7)8)136-99(150)57(9)125-103(154)78(42-62-48-122-69-25-17-16-23-65(62)69)135-102(153)72(33-34-83(113)140)131-105(156)76(40-60-21-14-13-15-22-60)134-106(157)77(41-61-29-31-64(138)32-30-61)133-101(152)71(27-20-36-121-110(117)118)129-100(151)70(26-19-35-120-109(115)116)130-104(155)75(39-55(5)6)128-86(143)51-162-137-59(11)111(160)46-67-89(82(47-111)164-87-44-68(112)93(144)58(10)163-87)97(148)91-90(95(67)146)94(145)66-24-18-28-81(161-12)88(66)96(91)147/h13-18,21-25,28-32,48-49,52-58,68,70-80,82,87,92-93,122,138-139,144,146,148,160H,19-20,26-27,33-47,50-51,112H2,1-12H3,(H2,113,140)(H2,114,149)(H,119,124)(H,123,159)(H,125,154)(H,126,141)(H,127,142)(H,128,143)(H,129,151)(H,130,155)(H,131,156)(H,132,158)(H,133,152)(H,134,157)(H,135,153)(H,136,150)(H4,115,116,120)(H4,117,118,121)/b137-59+/t57-,58-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-,87?,92-,93+,111-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(O)CC(=O)NC(CC(C)C)C(N)=O)C(C)C BSQDRHNLRVKWRH-ZRUSTQADSA-N . PDC_00109 Dau=Aoa-LRRYQWAVGHLNle-NH₂ Investigative . 2093.378 . C100H141N25O25 819.24 2092.053045 -2.2642 150 26 30 57 "InChI=1S/C100H141N25O25/c1-12-13-21-62(87(103)135)117-94(142)67(35-48(4)5)121-96(144)70(38-55-43-108-46-113-55)115-74(128)44-112-97(145)81(49(6)7)124-88(136)50(8)114-92(140)69(37-54-42-111-61-22-15-14-19-57(54)61)123-91(139)65(30-31-73(102)127)120-95(143)68(36-53-26-28-56(126)29-27-53)122-90(138)64(24-18-33-110-99(106)107)118-89(137)63(23-17-32-109-98(104)105)119-93(141)66(34-47(2)3)116-75(129)45-148-125-52(10)100(146)40-59-78(72(41-100)150-76-39-60(101)82(130)51(9)149-76)86(134)80-79(84(59)132)83(131)58-20-16-25-71(147-11)77(58)85(80)133/h14-16,19-20,22,25-29,42-43,46-51,60,62-70,72,76,81-82,111,126,130,132,134,146H,12-13,17-18,21,23-24,30-41,44-45,101H2,1-11H3,(H2,102,127)(H2,103,135)(H,108,113)(H,112,145)(H,114,140)(H,115,128)(H,116,129)(H,117,142)(H,118,137)(H,119,141)(H,120,143)(H,121,144)(H,122,138)(H,123,139)(H,124,136)(H4,104,105,109)(H4,106,107,110)/b125-52+/t50-,51-,60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-,76?,81-,82+,100-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(N)=O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(N)=O)C(C)C HAMTZKOLYDIHLY-JRLWXEAUSA-N . PDC_00110 Dau=Aoa-SYSNleEHFRWGK(Dau=Aoa)PV-NH₂ Investigative . 2802.943 . C134H168N24O43 1063.95 2801.16971 -3.9357 201 34 47 70 "InChI=1S/C134H168N24O43/c1-8-9-26-78(148-128(187)87(56-160)154-125(184)83(43-66-33-35-69(163)36-34-66)151-127(186)86(55-159)146-97(166)60-197-157-94(58-162)134(193)49-74-104(92(51-134)201-100-47-76(136)111(170)64(5)199-100)119(178)108-106(115(74)174)113(172)72-25-18-32-90(195-7)102(72)117(108)176)121(180)149-80(37-38-98(167)168)123(182)153-85(45-68-53-139-61-144-68)126(185)150-82(42-65-21-11-10-12-22-65)124(183)147-79(29-19-40-141-132(137)138)122(181)152-84(44-67-52-142-77-27-14-13-23-70(67)77)120(179)143-54-95(164)145-81(130(189)158-41-20-30-88(158)129(188)155-109(62(2)3)131(190)191)28-15-16-39-140-96(165)59-196-156-93(57-161)133(192)48-73-103(91(50-133)200-99-46-75(135)110(169)63(4)198-99)118(177)107-105(114(73)173)112(171)71-24-17-31-89(194-6)101(71)116(107)175/h10-14,17-18,21-25,27,31-36,52-53,61-64,75-76,78-88,91-92,99-100,109-111,142,159-163,169-170,173-174,177-178,192-193H,8-9,15-16,19-20,26,28-30,37-51,54-60,135-136H2,1-7H3,(H,139,144)(H,140,165)(H,143,179)(H,145,164)(H,146,166)(H,147,183)(H,148,187)(H,149,180)(H,150,185)(H,151,186)(H,152,181)(H,153,182)(H,154,184)(H,155,188)(H,167,168)(H,190,191)(H4,137,138,141)/b156-93-,157-94-/t63-,64-,75-,76-,78?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,91-,92-,99-,100-,109-,110+,111+,133-,134-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCC)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)CO/N=C(/CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CO/N=C(/CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C [H]NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(CO[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)CON=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NC(CCCCNC(=O)CON=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C SBRFZWFRXHFGCI-NOHFDFPTSA-N . PDC_00111 Dau=Aoa-SYSNleEHFRWGKPV-NH₂ Investigative . 2204.382 . C105H138N22O31 850.28 2202.989836 -3.9116 158 28 34 61 "InChI=1S/C105H138N22O31/c1-6-7-22-64(118-100(149)73(48-129)124-97(146)69(38-55-28-30-58(131)31-29-55)121-99(148)72(47-128)116-79(133)50-156-126-77(49-130)105(154)42-61-83(76(43-105)158-81-41-62(107)87(136)53(4)157-81)91(140)85-84(89(61)138)88(137)60-21-15-27-75(155-5)82(60)90(85)139)93(142)119-66(32-33-80(134)135)95(144)123-71(40-57-45-110-51-114-57)98(147)120-68(37-54-18-9-8-10-19-54)96(145)117-65(25-16-35-111-104(108)109)94(143)122-70(39-56-44-112-63-23-12-11-20-59(56)63)92(141)113-46-78(132)115-67(24-13-14-34-106)102(151)127-36-17-26-74(127)101(150)125-86(52(2)3)103(152)153/h8-12,15,18-21,23,27-31,44-45,51-53,62,64-74,76,81,86-87,112,128-131,136,138,140,154H,6-7,13-14,16-17,22,24-26,32-43,46-50,106-107H2,1-5H3,(H,110,114)(H,113,141)(H,115,132)(H,116,133)(H,117,145)(H,118,149)(H,119,142)(H,120,147)(H,121,148)(H,122,143)(H,123,144)(H,124,146)(H,125,150)(H,134,135)(H,152,153)(H4,108,109,111)/b126-77-/t53-,62-,64?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,81-,86-,87+,105-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCC)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)CO/N=C(/CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C [H]NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(CO[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)CON=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C ZPWDSBZCFQHCCD-HBFYYVINSA-N . PDC_00112 Dau=Aoa-TFFYGGSRGK(Dau=Aoa)RNNFK(Dau=Aoa)TEEY-OH Investigative . 4049.194 . C191H239N35O64 1610.21 4046.652308 -8.7464 290 50 69 105 "InChI=1S/C191H239N35O64/c1-85(228)154(222-136(239)84-284-226-92(8)191(278)74-105-147(128(77-191)290-141-69-108(194)158(246)89(5)287-141)170(258)153-150(164(105)252)161(249)102-38-27-45-125(281-11)144(102)167(153)255)184(272)220-118(64-95-34-19-14-20-35-95)180(268)216-117(63-94-32-17-13-18-33-94)179(267)215-115(65-96-46-50-98(230)51-47-96)172(260)206-78-131(234)205-79-132(235)209-122(81-227)183(271)210-109(41-28-60-203-187(197)198)171(259)207-80-133(236)208-110(39-21-23-58-201-134(237)82-282-224-90(6)189(276)72-103-145(126(75-189)288-139-67-106(192)156(244)87(3)285-139)168(256)151-148(162(103)250)159(247)100-36-25-43-123(279-9)142(100)165(151)253)173(261)211-112(42-29-61-204-188(199)200)174(262)218-119(70-129(195)232)182(270)219-120(71-130(196)233)181(269)217-116(62-93-30-15-12-16-31-93)178(266)212-111(177(265)223-155(86(2)229)185(273)214-114(55-57-138(242)243)175(263)213-113(54-56-137(240)241)176(264)221-121(186(274)275)66-97-48-52-99(231)53-49-97)40-22-24-59-202-135(238)83-283-225-91(7)190(277)73-104-146(127(76-190)289-140-68-107(193)157(245)88(4)286-140)169(257)152-149(163(104)251)160(248)101-37-26-44-124(280-10)143(101)166(152)254/h12-20,25-27,30-38,43-53,85-89,106-122,126-128,139-141,154-158,227-231,244-246,250-252,256-258,276-278H,21-24,28-29,39-42,54-84,192-194H2,1-11H3,(H2,195,232)(H2,196,233)(H,201,237)(H,202,238)(H,205,234)(H,206,260)(H,207,259)(H,208,236)(H,209,235)(H,210,271)(H,211,261)(H,212,266)(H,213,263)(H,214,273)(H,215,267)(H,216,268)(H,217,269)(H,218,262)(H,219,270)(H,220,272)(H,221,264)(H,222,239)(H,223,265)(H,240,241)(H,242,243)(H,274,275)(H4,197,198,203)(H4,199,200,204)/b224-90+,225-91+,226-92+/t85-,86-,87+,88+,89+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,126+,127+,128+,139?,140?,141?,154+,155+,156-,157-,158-,189+,190+,191+/m1/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] ZPSRGPRDJOTUGQ-RYNULIIJSA-N . PDC_00113 Dau=Aoa-TFFYGGSRGK(Dau=Aoa)RNNFKTEEY-OH Investigative . 3466.632 . C162H209N33O53 1416.77 3464.467349 -9.7499 248 45 57 98 "InChI=1S/C162H209N33O53/c1-75(197)131(192-118(207)74-244-195-80(6)162(240)66-91-126(111(68-162)248-122-62-93(165)134(213)78(4)246-122)142(221)130-128(138(91)217)136(215)89-33-23-39-109(242-8)124(89)140(130)219)156(235)190-103(58-83-30-16-11-17-31-83)152(231)186-102(57-82-28-14-10-15-29-82)151(230)185-100(59-84-40-44-86(199)45-41-84)144(223)176-69-114(203)175-70-115(204)179-107(72-196)155(234)180-94(36-24-54-173-159(168)169)143(222)177-71-116(205)178-95(35-19-21-53-172-117(206)73-243-194-79(5)161(239)65-90-125(110(67-161)247-121-61-92(164)133(212)77(3)245-121)141(220)129-127(137(90)216)135(214)88-32-22-38-108(241-7)123(88)139(129)218)145(224)181-97(37-25-55-174-160(170)171)146(225)188-104(63-112(166)201)154(233)189-105(64-113(167)202)153(232)187-101(56-81-26-12-9-13-27-81)150(229)182-96(34-18-20-52-163)149(228)193-132(76(2)198)157(236)184-99(49-51-120(210)211)147(226)183-98(48-50-119(208)209)148(227)191-106(158(237)238)60-85-42-46-87(200)47-43-85/h9-17,22-23,26-33,38-47,75-78,92-107,110-111,121-122,131-134,196-200,212-213,216-217,220-221,239-240H,18-21,24-25,34-37,48-74,163-165H2,1-8H3,(H2,166,201)(H2,167,202)(H,172,206)(H,175,203)(H,176,223)(H,177,222)(H,178,205)(H,179,204)(H,180,234)(H,181,224)(H,182,229)(H,183,226)(H,184,236)(H,185,230)(H,186,231)(H,187,232)(H,188,225)(H,189,233)(H,190,235)(H,191,227)(H,192,207)(H,193,228)(H,208,209)(H,210,211)(H,237,238)(H4,168,169,173)(H4,170,171,174)/b194-79+,195-80+/t75-,76-,77+,78+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,110+,111+,121?,122?,131+,132+,133-,134-,161+,162+/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)O[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)O[H])C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] NKXYQRGYFCAUJJ-DGDSZDSOSA-N . PDC_00114 Dau=Aoa-TFFYGGSRGKRNNFK(Dau=Aoa)TEEY-OH Investigative . 3466.632 . C162H209N33O53 1416.77 3464.467349 -9.7499 248 45 57 97 "InChI=1S/C162H209N33O53/c1-75(197)131(192-118(207)74-244-195-80(6)162(240)66-91-126(111(68-162)248-122-62-93(165)134(213)78(4)246-122)142(221)130-128(138(91)217)136(215)89-33-23-39-109(242-8)124(89)140(130)219)156(235)190-103(58-83-30-16-11-17-31-83)152(231)186-102(57-82-28-14-10-15-29-82)151(230)185-100(59-84-40-44-86(199)45-41-84)144(223)176-69-114(203)175-70-115(204)179-107(72-196)155(234)180-94(36-24-54-173-159(168)169)143(222)177-71-116(205)178-95(34-18-20-52-163)145(224)181-97(37-25-55-174-160(170)171)146(225)188-104(63-112(166)201)154(233)189-105(64-113(167)202)153(232)187-101(56-81-26-12-9-13-27-81)150(229)182-96(149(228)193-132(76(2)198)157(236)184-99(49-51-120(210)211)147(226)183-98(48-50-119(208)209)148(227)191-106(158(237)238)60-85-42-46-87(200)47-43-85)35-19-21-53-172-117(206)73-243-194-79(5)161(239)65-90-125(110(67-161)247-121-61-92(164)133(212)77(3)245-121)141(220)129-127(137(90)216)135(214)88-32-22-38-108(241-7)123(88)139(129)218/h9-17,22-23,26-33,38-47,75-78,92-107,110-111,121-122,131-134,196-200,212-213,216-217,220-221,239-240H,18-21,24-25,34-37,48-74,163-165H2,1-8H3,(H2,166,201)(H2,167,202)(H,172,206)(H,175,203)(H,176,223)(H,177,222)(H,178,205)(H,179,204)(H,180,234)(H,181,224)(H,182,229)(H,183,226)(H,184,236)(H,185,230)(H,186,231)(H,187,232)(H,188,225)(H,189,233)(H,190,235)(H,191,227)(H,192,207)(H,193,228)(H,208,209)(H,210,211)(H,237,238)(H4,168,169,173)(H4,170,171,174)/b194-79+,195-80+/t75-,76-,77+,78+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,110+,111+,121?,122?,131+,132+,133-,134-,161+,162+/m1/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] YXGFQQKJNYLOJL-DGDSZDSOSA-N . PDC_00115 Dau=Aoa-TFFYGGSRGKRNNFKTEEY-OH Investigative . 2884.07 . C133H179N31O42 1223.33 2882.282389 -10.7534 206 40 45 90 "InChI=1S/C133H179N31O42/c1-65(166)108(162-100(175)64-204-164-68(4)133(202)58-77-105(94(59-133)206-103-55-78(136)110(180)67(3)205-103)114(184)107-106(112(77)182)111(181)76-28-19-33-93(203-5)104(76)113(107)183)128(198)160-88(52-71-26-13-8-14-27-71)124(194)156-87(51-70-24-11-7-12-25-70)123(193)155-85(53-72-34-38-74(168)39-35-72)116(186)146-60-97(172)145-61-98(173)149-92(63-165)127(197)150-79(31-20-48-143-131(139)140)115(185)147-62-99(174)148-80(29-15-17-46-134)117(187)151-82(32-21-49-144-132(141)142)118(188)158-89(56-95(137)170)126(196)159-90(57-96(138)171)125(195)157-86(50-69-22-9-6-10-23-69)122(192)152-81(30-16-18-47-135)121(191)163-109(66(2)167)129(199)154-84(43-45-102(178)179)119(189)153-83(42-44-101(176)177)120(190)161-91(130(200)201)54-73-36-40-75(169)41-37-73/h6-14,19,22-28,33-41,65-67,78-92,94,103,108-110,165-169,180,182,184,202H,15-18,20-21,29-32,42-64,134-136H2,1-5H3,(H2,137,170)(H2,138,171)(H,145,172)(H,146,186)(H,147,185)(H,148,174)(H,149,173)(H,150,197)(H,151,187)(H,152,192)(H,153,189)(H,154,199)(H,155,193)(H,156,194)(H,157,195)(H,158,188)(H,159,196)(H,160,198)(H,161,190)(H,162,175)(H,163,191)(H,176,177)(H,178,179)(H,200,201)(H4,139,140,143)(H4,141,142,144)/b164-68+/t65-,66-,67+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,94+,103?,108+,109+,110-,133+/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)O[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)O[H])C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] NDWNSKJZSBGDIM-YONDEFLYSA-N . PDC_00116 DauQ=AoaGFLGD4G5HbPG Investigative . 2519.779 . C113H179N21O43 987.27 2518.246563 -11.4825 177 33 46 84 "InChI=1S/C113H179N21O43/c1-57(2)25-78(130-109(163)82(29-65-19-15-14-16-20-65)128-90(150)39-123-92(152)56-175-134-64(12)113(166)31-75-95(84(32-113)177-93-30-76(114)99(153)63(11)176-93)103(157)97-96(101(75)155)100(154)74-21-17-23-83(167-13)94(74)102(97)156)105(159)124-40-91(151)127-79(26-58(3)4)107(161)126-61(9)104(158)129-77(22-18-24-117-112(115)116)106(160)131-80(27-59(5)6)108(162)132-81(28-60(7)8)110(164)133-98(62(10)140)111(165)125-38-89(149)122-37-88(148)121-36-87(147)120-35-86(146)119-34-85(145)118-33-70(171-46-66(141)41-135)50-168-52-72(173-48-68(143)43-137)54-170-55-73(174-49-69(144)44-138)53-169-51-71(45-139)172-47-67(142)42-136/h14-17,19-21,23,57-63,66-73,76-82,84,93,98-99,135-144,153,155,157,166H,18,22,24-56,114H2,1-13H3,(H,118,145)(H,119,146)(H,120,147)(H,121,148)(H,122,149)(H,123,152)(H,124,159)(H,125,165)(H,126,161)(H,127,151)(H,128,150)(H,129,158)(H,130,163)(H,131,160)(H,132,162)(H,133,164)(H4,115,116,117)/b134-64+/t61-,62+,63-,66?,67?,68?,69?,70?,71?,72?,73?,76-,77-,78-,79-,80-,81-,82-,84-,93?,98-,99+,113-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(COCC(COCC(COCC(CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(COCC(COCC(COCC(CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)C(C)O[H] HDZONTCTQOCNJA-ZTKSBZGBSA-N . PDC_00117 DauQ=AoaGFLGD4G5PEG Investigative . 2690.075 . C124H201N21O44 897.5 2688.413629 -5.5662 189 24 47 104 "InChI=1S/C124H201N21O44/c1-76(2)60-89(141-120(165)93(64-84-20-16-15-17-21-84)139-101(152)73-134-103(154)75-187-145-83(12)124(168)66-86-106(95(67-124)189-104-65-87(125)110(155)82(11)188-104)114(159)108-107(112(86)157)111(156)85-22-18-24-94(170-14)105(85)113(108)158)116(161)135-74-102(153)138-90(61-77(3)4)118(163)137-80(9)115(160)140-88(23-19-25-129-123(126)127)117(162)142-91(62-78(5)6)119(164)143-92(63-79(7)8)121(166)144-109(81(10)146)122(167)136-72-100(151)133-71-99(150)132-70-98(149)131-69-97(148)130-68-96(147)128-26-27-171-30-31-173-34-35-175-38-39-177-42-43-179-46-47-181-50-51-183-54-55-185-58-59-186-57-56-184-53-52-182-49-48-180-45-44-178-41-40-176-37-36-174-33-32-172-29-28-169-13/h15-18,20-22,24,76-82,87-93,95,104,109-110,146,155,157,159,168H,19,23,25-75,125H2,1-14H3,(H,128,147)(H,130,148)(H,131,149)(H,132,150)(H,133,151)(H,134,154)(H,135,161)(H,136,167)(H,137,163)(H,138,153)(H,139,152)(H,140,160)(H,141,165)(H,142,162)(H,143,164)(H,144,166)(H4,126,127,129)/b145-83+/t80-,81+,82-,87-,88-,89-,90-,91-,92-,93-,95-,104?,109-,110+,124-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(C)O[H] UOOIHTXCOQMRBW-IEUIRKSMSA-N . PDC_00118 DauQ=AoaGFLGD4HbPG Investigative . 2234.519 . C103H164N16O38 841.77 2233.139245 -7.0635 157 28 41 74 "InChI=1S/C103H164N16O38/c1-52(2)25-73(115-99(143)77(29-60-19-15-14-16-20-60)113-80(130)34-108-82(132)51-155-119-59(12)103(146)31-70-85(79(32-103)157-83-30-71(104)89(133)58(11)156-83)93(137)87-86(91(70)135)90(134)69-21-17-23-78(147-13)84(69)92(87)136)95(139)110-35-81(131)112-74(26-53(3)4)97(141)111-56(9)94(138)114-72(22-18-24-107-102(105)106)96(140)116-75(27-54(5)6)98(142)117-76(28-55(7)8)100(144)118-88(57(10)125)101(145)109-33-65(151-41-61(126)36-120)45-148-47-67(153-43-63(128)38-122)49-150-50-68(154-44-64(129)39-123)48-149-46-66(40-124)152-42-62(127)37-121/h14-17,19-21,23,52-58,61-68,71-77,79,83,88-89,120-129,133,135,137,146H,18,22,24-51,104H2,1-13H3,(H,108,132)(H,109,145)(H,110,139)(H,111,141)(H,112,131)(H,113,130)(H,114,138)(H,115,143)(H,116,140)(H,117,142)(H,118,144)(H4,105,106,107)/b119-59+/t56-,57+,58-,61?,62?,63?,64?,65?,66?,67?,68?,71-,72-,73-,74-,75-,76-,77-,79-,83?,88-,89+,103-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)NCC(COCC(COCC(COCC(CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NCC(COCC(COCC(COCC(CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)C(C)O[H] WOFPDDXPHHHNLA-YTUNXANISA-N . PDC_00119 DauQ=AoaGFLGD4PEG Investigative . 2404.815 . C114H186N16O39 752 2403.30631 -1.1472 169 19 42 94 "InChI=1S/C114H186N16O39/c1-71(2)60-84(126-110(145)88(64-79-20-16-15-17-21-79)124-91(132)68-120-93(134)70-167-130-78(12)114(148)66-81-96(90(67-114)169-94-65-82(115)100(135)77(11)168-94)104(139)98-97(102(81)137)101(136)80-22-18-24-89(150-14)95(80)103(98)138)106(141)121-69-92(133)123-85(61-72(3)4)108(143)122-75(9)105(140)125-83(23-19-25-119-113(116)117)107(142)127-86(62-73(5)6)109(144)128-87(63-74(7)8)111(146)129-99(76(10)131)112(147)118-26-27-151-30-31-153-34-35-155-38-39-157-42-43-159-46-47-161-50-51-163-54-55-165-58-59-166-57-56-164-53-52-162-49-48-160-45-44-158-41-40-156-37-36-154-33-32-152-29-28-149-13/h15-18,20-22,24,71-77,82-88,90,94,99-100,131,135,137,139,148H,19,23,25-70,115H2,1-14H3,(H,118,147)(H,120,134)(H,121,141)(H,122,143)(H,123,133)(H,124,132)(H,125,140)(H,126,145)(H,127,142)(H,128,144)(H,129,146)(H4,116,117,119)/b130-78+/t75-,76+,77-,82-,83-,84-,85-,86-,87-,88-,90-,94?,99-,100+,114-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(C)O[H] GSDQALUXJLTRJA-ZNHOESSBSA-N . PDC_00120 DauQ=AoaGFLGGE11G5HbPG Investigative . 3374.612 . C157H217N29O54 1280.02 3372.512567 -12.2702 240 43 57 106 "InChI=1S/C157H217N29O54/c1-11-82(6)137(154(226)171-59-126(206)167-58-125(205)166-57-124(204)165-56-123(203)164-55-122(202)163-54-99(234-68-95(196)63-187)72-231-74-101(236-70-97(198)65-189)76-233-77-102(237-71-98(199)66-190)75-232-73-100(67-191)235-69-96(197)64-188)183-155(227)136(81(4)5)182-152(224)116(49-121(160)201)181-146(218)108(38-39-120(159)200)176-153(225)117-24-18-40-186(117)156(228)138(83(7)192)184-151(223)113(45-89-30-36-94(195)37-31-89)175-129(209)62-170-145(217)110(43-87-26-32-92(193)33-27-87)178-149(221)114(46-90-52-162-107-23-16-15-21-103(90)107)179-150(222)115(47-91-53-161-79-172-91)180-148(220)112(44-88-28-34-93(194)35-29-88)174-128(208)61-169-144(216)109(41-80(2)3)177-147(219)111(42-86-19-13-12-14-20-86)173-127(207)60-168-130(210)78-238-185-85(9)157(229)50-105-133(119(51-157)240-131-48-106(158)139(211)84(8)239-131)143(215)135-134(141(105)213)140(212)104-22-17-25-118(230-10)132(104)142(135)214/h12-17,19-23,25-37,52-53,79-84,95-102,106,108-117,119,131,136-139,162,187-199,211,213,215,229H,11,18,24,38-51,54-78,158H2,1-10H3,(H2,159,200)(H2,160,201)(H,161,172)(H,163,202)(H,164,203)(H,165,204)(H,166,205)(H,167,206)(H,168,210)(H,169,216)(H,170,217)(H,171,226)(H,173,207)(H,174,208)(H,175,209)(H,176,225)(H,177,219)(H,178,221)(H,179,222)(H,180,220)(H,181,218)(H,182,224)(H,183,227)(H,184,223)/b185-85+/t82-,83+,84-,95?,96?,97?,98?,99?,100?,101?,102?,106-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,119-,131?,136-,137-,138-,139+,157-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(COCC(COCC(COCC(CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)[C@@H](C)CC)C(C)C [H]NC(=O)CCC(NC(=O)C1CCCN1C(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(C(=O)NC([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(COCC(COCC(COCC(CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)OCC(O)CO)C(C)CC)C(C)C MPZWXQRRLARVLQ-FMDCXEMLSA-N . PDC_00121 DauQ=AoaGFLGGE11G5PEG Investigative . 3544.908 . C168H239N29O55 1190.25 3542.679633 -6.3539 252 34 58 126 "InChI=1S/C168H239N29O55/c1-12-101(6)148(165(228)182-93-137(208)178-92-136(207)177-91-135(206)176-90-134(205)175-89-133(204)173-41-43-234-46-47-236-50-51-238-54-55-240-58-59-242-62-63-244-66-67-246-70-71-248-74-75-249-73-72-247-69-68-245-65-64-243-61-60-241-57-56-239-53-52-237-49-48-235-45-44-232-10)194-166(229)147(100(4)5)193-163(226)127(84-132(171)203)192-157(220)119(39-40-131(170)202)187-164(227)128-25-19-42-197(128)167(230)149(102(7)198)195-162(225)124(80-108-31-37-113(201)38-32-108)186-140(211)96-181-156(219)121(78-106-27-33-111(199)34-28-106)189-160(223)125(81-109-87-174-118-24-17-16-22-114(109)118)190-161(224)126(82-110-88-172-98-183-110)191-159(222)123(79-107-29-35-112(200)36-30-107)185-139(210)95-180-155(218)120(76-99(2)3)188-158(221)122(77-105-20-14-13-15-21-105)184-138(209)94-179-141(212)97-250-196-104(9)168(231)85-116-144(130(86-168)252-142-83-117(169)150(213)103(8)251-142)154(217)146-145(152(116)215)151(214)115-23-18-26-129(233-11)143(115)153(146)216/h13-18,20-24,26-38,87-88,98-103,117,119-128,130,142,147-150,174,198-201,213,215,217,231H,12,19,25,39-86,89-97,169H2,1-11H3,(H2,170,202)(H2,171,203)(H,172,183)(H,173,204)(H,175,205)(H,176,206)(H,177,207)(H,178,208)(H,179,212)(H,180,218)(H,181,219)(H,182,228)(H,184,209)(H,185,210)(H,186,211)(H,187,227)(H,188,221)(H,189,223)(H,190,224)(H,191,222)(H,192,220)(H,193,226)(H,194,229)(H,195,225)/b196-104+/t101-,102+,103-,117-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,130-,142?,147-,148-,149-,150+,168-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C)CC)C(C)C [H]NC(=O)CCC(NC(=O)C1CCCN1C(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(C(=O)NC([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(C)CC)C(C)C BTUYFIZVSRMAEE-FVZNDGDZSA-N . PDC_00122 DauQ=AoaGFLGGE11HbPG Investigative . 3087.38 . C148H204N24O48 1114.29 3085.425984 -6.4335 220 37 51 96 "InChI=1S/C148H204N24O48/c1-12-78(7)128(145(206)155-56-95(214-65-92(182)60-173)68-211-70-98(217-67-94(184)62-175)73-213-72-97(216-64-88(178)13-2)71-212-69-96(63-176)215-66-93(183)61-174)169-146(207)127(77(5)6)168-143(204)112(51-117(151)186)167-137(198)104(40-41-116(150)185)162-144(205)113-26-20-42-172(113)147(208)129(79(8)177)170-142(203)109(47-85-32-38-91(181)39-33-85)161-120(189)59-157-136(197)106(45-83-28-34-89(179)35-29-83)164-140(201)110(48-86-54-153-103-25-18-17-23-99(86)103)165-141(202)111(49-87-55-152-75-158-87)166-139(200)108(46-84-30-36-90(180)37-31-84)160-119(188)58-156-135(196)105(43-76(3)4)163-138(199)107(44-82-21-15-14-16-22-82)159-118(187)57-154-121(190)74-218-171-81(10)148(209)52-101-124(115(53-148)220-122-50-102(149)130(191)80(9)219-122)134(195)126-125(132(101)193)131(192)100-24-19-27-114(210-11)123(100)133(126)194/h14-19,21-25,27-39,54-55,75-80,88,92-98,102,104-113,115,122,127-130,153,173-184,191,193,195,209H,12-13,20,26,40-53,56-74,149H2,1-11H3,(H2,150,185)(H2,151,186)(H,152,158)(H,154,190)(H,155,206)(H,156,196)(H,157,197)(H,159,187)(H,160,188)(H,161,189)(H,162,205)(H,163,199)(H,164,201)(H,165,202)(H,166,200)(H,167,198)(H,168,204)(H,169,207)(H,170,203)/b171-81+/t78-,79+,80-,88?,92?,93?,94?,95?,96?,97?,98?,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,115-,122?,127-,128-,129-,130+,148-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)NCC(COCC(COCC(COCC(CO)OCC(O)CO)OCC(O)CC)OCC(O)CO)OCC(O)CO)[C@@H](C)CC)C(C)C [H]NC(=O)CCC(NC(=O)C1CCCN1C(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(C(=O)NC([H])(C(=O)NCC(COCC(COCC(COCC(CO)OCC(O)CO)OCC(O)CC)OCC(O)CO)OCC(O)CO)C(C)CC)C(C)C HVZJIACNTNHWPU-GRNMURTMSA-N . PDC_00123 DauQ=AoaGFLGGE11PEG Investigative . 3259.648 . C158H224N24O50 1044.75 3257.572314 -1.9349 232 29 53 116 "InChI=1S/C158H224N24O50/c1-12-96(6)138(155(208)163-41-43-214-46-47-216-50-51-218-54-55-220-58-59-222-62-63-224-66-67-226-70-71-228-74-75-229-73-72-227-69-68-225-65-64-223-61-60-221-57-56-219-53-52-217-49-48-215-45-44-212-10)179-156(209)137(95(4)5)178-153(206)122(84-127(161)188)177-147(200)114(39-40-126(160)187)172-154(207)123-25-19-42-182(123)157(210)139(97(7)183)180-152(205)119(80-103-31-37-108(186)38-32-103)171-130(191)91-167-146(199)116(78-101-27-33-106(184)34-28-101)174-150(203)120(81-104-87-164-113-24-17-16-22-109(104)113)175-151(204)121(82-105-88-162-93-168-105)176-149(202)118(79-102-29-35-107(185)36-30-102)170-129(190)90-166-145(198)115(76-94(2)3)173-148(201)117(77-100-20-14-13-15-21-100)169-128(189)89-165-131(192)92-230-181-99(9)158(211)85-111-134(125(86-158)232-132-83-112(159)140(193)98(8)231-132)144(197)136-135(142(111)195)141(194)110-23-18-26-124(213-11)133(110)143(136)196/h13-18,20-24,26-38,87-88,93-98,112,114-123,125,132,137-140,164,183-186,193,195,197,211H,12,19,25,39-86,89-92,159H2,1-11H3,(H2,160,187)(H2,161,188)(H,162,168)(H,163,208)(H,165,192)(H,166,198)(H,167,199)(H,169,189)(H,170,190)(H,171,191)(H,172,207)(H,173,201)(H,174,203)(H,175,204)(H,176,202)(H,177,200)(H,178,206)(H,179,209)(H,180,205)/b181-99+/t96-,97+,98-,112-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,125-,132?,137-,138-,139-,140+,158-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H](C)CC)C(C)C [H]NC(=O)CCC(NC(=O)C1CCCN1C(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(C(=O)NC([H])(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(C)CC)C(C)C YEROIEKNZZNKRA-HSGHFOTNSA-N . PDC_00124 D-Cys6-LHRH vedotin Investigative . 2503.014 . C123H180N26O28S 783.1 2501.31811 1.6928 178 23 31 71 "InChI=1S/C123H180N26O28S/c1-17-71(10)104(94(175-15)58-99(155)147-52-28-36-92(147)106(176-16)72(11)107(158)132-73(12)105(157)76-30-20-18-21-31-76)145(13)121(172)102(69(6)7)144-118(169)103(70(8)9)146(14)123(174)177-64-75-39-43-78(44-40-75)133-108(159)83(35-27-50-128-122(126)173)135-117(168)101(68(4)5)143-97(153)38-22-19-25-51-149-100(156)59-95(120(149)171)178-65-91(115(166)137-86(54-67(2)3)110(161)136-85(34-26-49-124)119(170)148-53-29-37-93(148)116(167)130-62-96(125)152)142-111(162)87(55-74-41-45-80(151)46-42-74)138-114(165)90(63-150)141-112(163)88(56-77-60-129-82-33-24-23-32-81(77)82)139-113(164)89(57-79-61-127-66-131-79)140-109(160)84-47-48-98(154)134-84/h18,20-21,23-24,30-33,39-46,60-61,66-73,83-95,101-106,129,150-151,157H,17,19,22,25-29,34-38,47-59,62-65,124H2,1-16H3,(H2,125,152)(H,127,131)(H,130,167)(H,132,158)(H,133,159)(H,134,154)(H,135,168)(H,136,161)(H,137,166)(H,138,165)(H,139,164)(H,140,160)(H,141,163)(H,142,162)(H,143,153)(H,144,169)(H3,126,128,173)/t71-,72+,73+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93?,94+,95?,101+,102-,103-,104?,105+,106+/m0/s1" CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN2C(=O)CC(SC[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N3CCCC3C(=O)NCC(N)=O)C2=O)C(C)C)cc1)C(C)C CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(SCC(NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CO)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(Cc3cnc[nH]3)NC(=O)C3CCC(=O)N3)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N3CCCC3C(=O)NCC(N)=O)C2=O)C(C)C)cc1)C(C)C YCKXWOUWYVQEQV-CDVIVKDMSA-N . PDC_00125 De Novo Cyclic Peptide (DNCP)-β-naloxamine (NalA) conjugates 1 Investigative . 1317.53 . C67H84N10O16S 395.75 1316.578748 0.4026 94 15 18 22 "InChI=1S/C67H84N10O16S/c1-7-27-77-28-26-66-51-41-18-23-49(82)55(51)93-56(66)44(24-25-67(66,92)50(77)32-41)69-59(85)45(29-38-12-10-9-11-13-38)71-63(89)53(36(5)78)75-61(87)48-33-94-65(91)73-47(31-40-16-21-43(81)22-17-40)58(84)68-35(4)57(83)70-46(30-39-14-19-42(80)20-15-39)60(86)74-52(34(3)8-2)62(88)76-54(37(6)79)64(90)72-48/h7,9-23,34-37,44-48,50,52-54,56,78-82,92H,1,8,24-33H2,2-6H3,(H,68,84)(H,69,85)(H,70,83)(H,71,89)(H,72,90)(H,73,91)(H,74,86)(H,75,87)(H,76,88)/t34-,35-,36+,37+,44-,45-,46-,47-,48-,50?,52-,53-,54-,56-,66?,67+/m0/s1" [H]Oc1ccc(C[C@@H]2NC(=O)SC[C@@H](C(=O)N[C@]([H])(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6C4(CCN5CC=C)[C@H]3O7)[C@@H](C)O[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(O[H])cc3)NC(=O)[C@H](C)NC2=O)cc1 [H]Oc1ccc(CC2NC(=O)SCC(C(=O)NC([H])(C(=O)NC(Cc3ccccc3)C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC=C)C3O7)C(C)O[H])NC(=O)C([H])(C(C)O[H])NC(=O)C([H])(C(C)CC)NC(=O)C(Cc3ccc(O[H])cc3)NC(=O)C(C)NC2=O)cc1 YGCHTEACGCZJNV-HBZYEVFRSA-N . PDC_00126 De Novo Cyclic Peptide (DNCP)-β-naloxamine (NalA) conjugates 2 Investigative . 1236.369 . C57H77N11O18S 455.91 1235.516876 -4.1699 87 16 19 23 "InChI=1S/C57H77N11O18S/c1-5-18-68-19-17-56-43-30-11-13-39(72)45(43)86-46(56)31(15-16-57(56,85)40(68)22-30)59-49(78)34(21-29-9-7-6-8-10-29)62-52(81)37(25-70)65-53(82)38-26-87-55(84)67-44(28(4)71)54(83)63-35(23-41(58)73)50(79)60-32(12-14-42(74)75)47(76)64-36(24-69)51(80)61-33(20-27(2)3)48(77)66-38/h5-11,13,27-28,31-38,40,44,46,69-72,85H,1,12,14-26H2,2-4H3,(H2,58,73)(H,59,78)(H,60,79)(H,61,80)(H,62,81)(H,63,83)(H,64,76)(H,65,82)(H,66,77)(H,67,84)(H,74,75)/t28-,31+,32+,33+,34+,35+,36+,37+,38+,40?,44+,46+,56?,57-/m1/s1" [H]NC(=O)C[C@@H]1NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)SC[C@@H](C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC[C@@]3(O)C4Cc5ccc(O)c6c5C3(CCN4CC=C)[C@H]2O6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)O)NC1=O [H]NC(=O)CC1NC(=O)C([H])(C(C)O[H])NC(=O)SCC(C(=O)NC(CO[H])C(=O)NC(Cc2ccccc2)C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC=C)C2O6)NC(=O)C(CC(C)C)NC(=O)C(CO[H])NC(=O)C(CCC(=O)O)NC1=O KIXBSMQACOUKJR-YEYTZWNQSA-N . PDC_00127 De Novo Cyclic Peptide (DNCP)-β-naloxamine (NalA) conjugates 3 Investigative . 1225.389 . C60H76N10O16S 392.59 1224.516147 -0.822 87 14 17 18 "InChI=1S/C60H76N10O16S/c1-7-22-70-23-21-59-45-35-15-18-42(73)48(45)86-49(59)37(19-20-60(59,85)43(70)26-35)63-54(80)39(24-33-11-9-8-10-12-33)65-57(83)47(32(6)71)69-55(81)41-28-87-58(84)67-40(27-44(74)75)53(79)61-30(4)50(76)64-38(25-34-13-16-36(72)17-14-34)52(78)62-31(5)51(77)68-46(29(2)3)56(82)66-41/h7-18,29-32,37-41,43,46-47,49,71-73,85H,1,19-28H2,2-6H3,(H,61,79)(H,62,78)(H,63,80)(H,64,76)(H,65,83)(H,66,82)(H,67,84)(H,68,77)(H,69,81)(H,74,75)/t30-,31-,32+,37-,38-,39-,40-,41-,43?,46-,47-,49-,59?,60+/m0/s1" [H]Oc1ccc(C[C@@H]2NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)SC[C@@H](C(=O)N[C@]([H])(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]3CC[C@@]4(O)C5Cc6ccc(O)c7c6C4(CCN5CC=C)[C@H]3O7)[C@@H](C)O[H])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC2=O)cc1 [H]Oc1ccc(CC2NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)SCC(C(=O)NC([H])(C(=O)NC(Cc3ccccc3)C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC=C)C3O7)C(C)O[H])NC(=O)C(C(C)C)NC(=O)C(C)NC2=O)cc1 QRCIQNWTZGKVEC-NIPLMKFVSA-N . PDC_00128 De Novo Cyclic Peptide (DNCP)-β-naloxamine (NalA) conjugates 4 Investigative . 1173.273 . C54H68N12O16S 421.27 1172.459695 -3.8567 83 15 18 18 "InChI=1S/C54H68N12O16S/c1-4-15-66-16-14-53-41-29-10-11-38(69)42(41)82-43(53)31(12-13-54(53,81)39(66)18-29)59-47(75)32(17-28-8-6-5-7-9-28)60-49(77)35(22-67)63-51(79)37-24-83-52(80)65-36(23-68)50(78)62-34(20-40(70)71)48(76)61-33(19-30-21-55-25-56-30)46(74)58-26(2)44(72)57-27(3)45(73)64-37/h4-11,21,25-27,31-37,39,43,67-69,81H,1,12-20,22-24H2,2-3H3,(H,55,56)(H,57,72)(H,58,74)(H,59,75)(H,60,77)(H,61,76)(H,62,78)(H,63,79)(H,64,73)(H,65,80)(H,70,71)/t26-,27-,31-,32-,33-,34-,35-,36-,37-,39?,43-,53?,54+/m0/s1" [H]OC[C@@H]1NC(=O)SC[C@@H](C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC[C@@]3(O)C4Cc5ccc(O)c6c5C3(CCN4CC=C)[C@H]2O6)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cn([H])cn2)NC(=O)[C@H](CC(=O)O)NC1=O [H]OCC1NC(=O)SCC(C(=O)NC(CO[H])C(=O)NC(Cc2ccccc2)C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC=C)C2O6)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc2cn([H])cn2)NC(=O)C(CC(=O)O)NC1=O QAUCEJOKYGFKMV-PXTZUHMDSA-N . PDC_00129 D-Lys6-GnRH-gemcitabine(2G1) Investigative . 1542.628 . C69H93F2N21O18 600.83 1541.697552 -4.17993 110 20 23 39 "InChI=1S/C69H93F2N21O18/c1-35(2)25-45(58(100)84-44(12-7-22-77-66(74)75)64(106)91-23-8-13-50(91)63(105)80-31-53(73)95)85-56(98)42(11-5-6-21-78-68(108)109-33-51-55(97)69(70,71)65(110-51)92-24-20-52(72)90-67(92)107)83-59(101)46(26-36-14-16-39(94)17-15-36)86-62(104)49(32-93)89-60(102)47(27-37-29-79-41-10-4-3-9-40(37)41)87-61(103)48(28-38-30-76-34-81-38)88-57(99)43-18-19-54(96)82-43/h3-4,9-10,14-17,20,24,29-30,34-35,42-51,55,65,79,93-94,97H,5-8,11-13,18-19,21-23,25-28,31-33H2,1-2H3,(H2,73,95)(H,76,81)(H,78,108)(H,80,105)(H,82,96)(H,83,101)(H,84,100)(H,85,98)(H,86,104)(H,87,103)(H,88,99)(H,89,102)(H2,72,90,107)(H4,74,75,77)/t42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,55?,65?/m1/s1" CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O CC(C)CC(NC(=O)C(CCCCNC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O JNZIIXGDEQEZGD-POUSJIKTSA-N . PDC_00130 D-Lys6-GnRH-gemcitabine(2G2) Investigative . 1542.628 . C69H93F2N21O18 600.83 1541.697552 -4.17993 110 20 23 39 "InChI=1S/C69H93F2N21O18/c1-35(2)25-45(58(100)84-44(12-7-22-77-66(74)75)64(106)91-23-8-13-50(91)63(105)80-31-53(73)96)85-56(98)42(11-5-6-21-78-68(108)110-55-51(33-94)109-65(69(55,70)71)92-24-20-52(72)90-67(92)107)83-59(101)46(26-36-14-16-39(95)17-15-36)86-62(104)49(32-93)89-60(102)47(27-37-29-79-41-10-4-3-9-40(37)41)87-61(103)48(28-38-30-76-34-81-38)88-57(99)43-18-19-54(97)82-43/h3-4,9-10,14-17,20,24,29-30,34-35,42-51,55,65,79,93-95H,5-8,11-13,18-19,21-23,25-28,31-33H2,1-2H3,(H2,73,96)(H,76,81)(H,78,108)(H,80,105)(H,82,97)(H,83,101)(H,84,100)(H,85,98)(H,86,104)(H,87,103)(H,88,99)(H,89,102)(H2,72,90,107)(H4,74,75,77)/t42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,55?,65?/m1/s1" CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(F)F)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O CC(C)CC(NC(=O)C(CCCCNC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(F)F)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O XUVHRPKDZMVYIO-POUSJIKTSA-N . PDC_00131 D-Lys6-GnRH-gemcitabine(GSHG) Investigative . 1711.852 . C78H108F2N22O20 647 1710.80783 -3.78993 122 21 25 48 "InChI=1S/C78H108F2N22O20/c1-42(2)32-52(68(113)94-51(15-10-29-88-76(83)84)74(119)101-30-11-16-57(101)73(118)90-38-60(82)105)95-66(111)49(14-7-9-28-86-61(106)17-4-3-8-27-87-62(107)24-25-64(109)121-40-58-65(110)78(79,80)75(122-58)102-31-26-59(81)100-77(102)120)93-69(114)53(33-43-18-20-46(104)21-19-43)96-72(117)56(39-103)99-70(115)54(34-44-36-89-48-13-6-5-12-47(44)48)97-71(116)55(35-45-37-85-41-91-45)98-67(112)50-22-23-63(108)92-50/h5-6,12-13,18-21,26,31,36-37,41-42,49-58,65,75,89,103-104,110H,3-4,7-11,14-17,22-25,27-30,32-35,38-40H2,1-2H3,(H2,82,105)(H,85,91)(H,86,106)(H,87,107)(H,90,118)(H,92,108)(H,93,114)(H,94,113)(H,95,111)(H,96,117)(H,97,116)(H,98,112)(H,99,115)(H2,81,100,120)(H4,83,84,88)/t49-,50+,51+,52+,53+,54+,55+,56+,57+,58?,65?,75?/m1/s1" CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O CC(C)CC(NC(=O)C(CCCCNC(=O)CCCCCNC(=O)CCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O PWRRNOOHLCGNKZ-GRNISIOMSA-N . PDC_00132 Doce-βA-thioether-CGFLG-C6-[KTVRTSADE] Investigative . 2676.039 . C126H183N23O39S 965 2674.276424 -4.6345 189 28 41 52 "InChI=1S/C126H183N23O39S/c1-63(2)51-79(108(169)136-57-89(157)132-47-28-19-26-39-88(156)138-77-37-27-29-48-131-87(155)45-44-76(104(128)165)140-112(173)81(53-92(160)161)142-105(166)66(6)137-113(174)82(60-150)144-115(176)96(67(7)151)146-110(171)78(38-30-49-134-120(129)130)141-114(175)95(64(3)4)145-116(177)97(68(8)152)147-109(77)170)143-111(172)80(52-70-31-20-16-21-32-70)139-90(158)58-135-107(168)75(127)61-189-84-54-91(159)149(117(84)178)59-71-40-42-73(43-41-71)106(167)133-50-46-93(162)185-100(98(72-33-22-17-23-34-72)148-121(181)188-122(10,11)12)119(180)184-83-56-126(182)103(186-118(179)74-35-24-18-25-36-74)101-124(15,102(164)99(163)94(65(83)5)123(126,13)14)85(154)55-86-125(101,62-183-86)187-69(9)153/h16-18,20-25,31-36,63-64,66-68,71,73,75-86,95-101,103,150-152,154,163,182H,19,26-30,37-62,127H2,1-15H3,(H2,128,165)(H,131,155)(H,132,157)(H,133,167)(H,135,168)(H,136,169)(H,137,174)(H,138,156)(H,139,158)(H,140,173)(H,141,175)(H,142,166)(H,143,172)(H,144,176)(H,145,177)(H,146,171)(H,147,170)(H,148,181)(H,160,161)(H4,129,130,134)/t66-,67+,68+,71?,73?,75-,76-,77-,78-,79-,80-,81-,82-,83-,84?,85-,86+,95-,96-,97-,98+,99+,100-,101-,103-,124+,125-,126+/m0/s1" [H]N/C(N)=N/CCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)CSC2CC(=O)N(CC3CCC(C(=O)NCCC(=O)O[C@H](C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@]7(OC(C)=O)CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](O)C(=C4C)C5(C)C)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)CC3)C2=O)CCCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC1=O [H]NC(N)=NCCCC1NC(=O)C(C(C)C)NC(=O)C([H])(C(C)O[H])NC(=O)C(NC(=O)CCCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(N)CSC2CC(=O)N(CC3CCC(C(=O)NCCC(=O)OC(C(=O)OC4CC5(O)C(OC(=O)c6ccccc6)C6C7(OC(C)=O)COC7CC(O)C6(C)C(=O)C(O)C(=C4C)C5(C)C)C(NC(=O)OC(C)(C)C)c4ccccc4)CC3)C2=O)CCCCNC(=O)CCC(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CO[H])NC(=O)C([H])(C(C)O[H])NC1=O GBOMOINSIZTOBU-GNGZGWCHSA-N . PDC_00133 DOX-ApoA-1 mimic peptide Investigative . 3101.464 . C149H194N26O43S2 1106.75 3099.323451 -0.979 220 36 44 96 "InChI=1S/C149H194N26O43S2/c1-77(2)124(147(211)166-98(46-26-30-59-153)138(202)172-108(70-117(185)186)146(210)170-106(66-87-48-50-90(178)51-49-87)143(207)169-103(63-84-34-15-10-16-35-84)141(205)158-78(3)130(194)161-95(43-23-27-56-150)136(200)168-105(65-86-38-19-12-20-39-86)144(208)171-107(145(209)173-109(148(212)213)71-118(187)188)68-89-73-154-94-42-22-21-40-91(89)94)175-132(196)80(5)156-134(198)99(52-54-115(181)182)165-135(199)96(44-24-28-57-151)164-142(206)104(64-85-36-17-11-18-37-85)167-137(201)97(45-25-29-58-152)163-139(203)100(53-55-116(183)184)162-131(195)79(4)157-140(204)102(62-83-32-13-9-14-33-83)160-114(180)74-155-133(197)110(159-82(7)177)76-220-219-61-60-216-149(214)174-101-72-119(217-81(6)125(101)189)218-113-69-88(111(179)75-176)67-93-121(113)129(193)123-122(127(93)191)126(190)92-41-31-47-112(215-8)120(92)128(123)192/h9-22,31-42,47-51,73,77-81,88,95-110,113,119,124-125,154,176,178,189,191,193H,23-30,43-46,52-72,74-76,150-153H2,1-8H3,(H,155,197)(H,156,198)(H,157,204)(H,158,205)(H,159,177)(H,160,180)(H,161,194)(H,162,195)(H,163,203)(H,164,206)(H,165,199)(H,166,211)(H,167,201)(H,168,200)(H,169,207)(H,170,210)(H,171,208)(H,172,202)(H,173,209)(H,174,214)(H,175,196)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,212,213)/t78-,79-,80-,81-,88?,95-,96-,97-,98-,99-,100-,101?,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,119?,124-,125+/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CSSCCOC(=O)NC1CC(O[C@H]2CC(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O [H]NCCCCC(NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN[H])NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CSSCCOC(=O)NC1CC(OC2CC(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)NC(C)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O NUFBLXYIIRRXQH-HDTKPXCOSA-N . PDC_00134 DOX-EMCH-fMLFC Investigative . 1291.466 . C61H78N8O19S2 421.54 1290.482464 1.021 90 12 22 30 "InChI=1S/C61H78N8O19S2/c1-30(2)21-37(64-56(79)36(63-29-71)18-20-89-5)57(80)65-38(22-32-13-8-6-9-14-32)58(81)66-39(60(83)84)28-90-42-24-45(73)69(59(42)82)19-11-7-10-17-44(72)68-67-43(27-70)61(85)25-34-48(41(26-61)88-46-23-35(62)51(74)31(3)87-46)55(78)50-49(53(34)76)52(75)33-15-12-16-40(86-4)47(33)54(50)77/h6,8-9,12-16,29-31,35-39,41-42,46,51,70,74,76,78,85H,7,10-11,17-28,62H2,1-5H3,(H,63,71)(H,64,79)(H,65,80)(H,66,81)(H,68,72)(H,83,84)/b67-43+" [H]C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(=O)O [H]C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(=O)O BDKHMHCFMBKCEZ-USPMYCTOSA-N . PDC_00135 Dox-GLRKRLRKFRNK Investigative . 2373.773 . C106H169N31O29S 1037.8 2372.242319 -10.2859 167 32 37 76 "InChI=1S/C106H169N31O29S/c1-52(2)41-67(126-77(142)49-124-89(149)58(110)51-167-73-46-78(143)137(100(73)160)40-32-76(141)125-66-45-79(165-54(5)84(66)144)166-72-48-106(163,74(139)50-138)47-57-81(72)88(148)83-82(86(57)146)85(145)56-23-16-31-71(164-6)80(56)87(83)147)96(156)130-61(27-17-36-120-102(112)113)91(151)127-59(24-10-13-33-107)90(150)129-63(29-19-38-122-104(116)117)94(154)134-68(42-53(3)4)97(157)131-62(28-18-37-121-103(114)115)92(152)128-60(25-11-14-34-108)93(153)135-69(43-55-21-8-7-9-22-55)98(158)132-64(30-20-39-123-105(118)119)95(155)136-70(44-75(111)140)99(159)133-65(101(161)162)26-12-15-35-109/h7-9,16,21-23,31,52-54,57-70,72-73,79,81,84,86,88,138,144,146,148,163H,10-15,17-20,24-30,32-51,107-110H2,1-6H3,(H2,111,140)(H,124,149)(H,125,141)(H,126,142)(H,127,151)(H,128,152)(H,129,150)(H,130,156)(H,131,157)(H,132,158)(H,133,159)(H,134,154)(H,135,153)(H,136,155)(H,161,162)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/t54?,57?,58?,59-,60-,61-,62-,63-,64-,65-,66?,67-,68-,69-,70-,72?,73?,79?,81?,84?,86?,88?,106?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(N)CSC1CC(=O)N(CCC(=O)NC2CC(OC3([H])CC(O)(C(=O)CO)CC4C(O)C5=C(C(=O)c6c(OC)cccc6C5=O)C(O)C43)OC(C)C2O)C1=O)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)CSC1CC(=O)N(CCC(=O)NC2CC(OC3([H])CC(O)(C(=O)CO)CC4C(O)C5=C(C(=O)c6c(OC)cccc6C5=O)C(O)C43)OC(C)C2O)C1=O)C(=O)O CMMNILJXTHARBP-PWWXTNSWSA-N . PDC_00136 Dox-GLRKRLRKFRNKIKEK Investigative . 2872.398 . C129H211N37O35S 1243.54 2870.558902 -11.1778 202 39 44 99 "InChI=1S/C129H211N37O35S/c1-9-67(6)102(122(194)160-75(33-15-20-46-132)110(182)159-81(41-42-96(173)174)116(188)161-82(124(196)197)35-17-22-48-134)165-117(189)76(34-16-21-47-133)155-121(193)87(57-92(136)169)164-115(187)80(39-27-52-148-128(143)144)158-120(192)86(56-69-28-11-10-12-29-69)163-113(185)74(32-14-19-45-131)153-112(184)78(37-25-50-146-126(139)140)157-119(191)85(55-66(4)5)162-114(186)79(38-26-51-147-127(141)142)154-109(181)73(31-13-18-44-130)152-111(183)77(36-24-49-145-125(137)138)156-118(190)84(54-65(2)3)151-94(171)62-149-108(180)72(135)64-202-90-59-95(172)166(123(90)195)53-43-93(170)150-83-58-97(200-68(7)103(83)175)201-89-61-129(198,91(168)63-167)60-71-99(89)107(179)101-100(105(71)177)104(176)70-30-23-40-88(199-8)98(70)106(101)178/h10-12,23,28-30,40,65-68,71-87,89-90,97,99,102-103,105,107,167,175,177,179,198H,9,13-22,24-27,31-39,41-64,130-135H2,1-8H3,(H2,136,169)(H,149,180)(H,150,170)(H,151,171)(H,152,183)(H,153,184)(H,154,181)(H,155,193)(H,156,190)(H,157,191)(H,158,192)(H,159,182)(H,160,194)(H,161,188)(H,162,186)(H,163,185)(H,164,187)(H,165,189)(H,173,174)(H,196,197)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)(H4,143,144,148)/t67-,68?,71?,72?,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83?,84-,85-,86-,87-,89?,90?,97?,99?,102-,103?,105?,107?,129?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(N)CSC1CC(=O)N(CCC(=O)NC2CC(OC3([H])CC(O)(C(=O)CO)CC4C(O)C5=C(C(=O)c6c(OC)cccc6C5=O)C(O)C43)OC(C)C2O)C1=O)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)CSC1CC(=O)N(CCC(=O)NC2CC(OC3([H])CC(O)(C(=O)CO)CC4C(O)C5=C(C(=O)c6c(OC)cccc6C5=O)C(O)C43)OC(C)C2O)C1=O)C(C)CC)C(=O)O UOIFEVIITSCHAF-PTZKIOROSA-N . PDC_00137 Dox-GLRKRLRKFRNKIKK Investigative . 2743.283 . C124H204N36O32S 1177.14 2741.516309 -10.5274 193 37 42 94 "InChI=1S/C124H204N36O32S/c1-9-65(6)98(117(185)154-73(33-15-20-44-127)108(176)155-79(119(187)188)35-17-22-46-129)159-112(180)74(34-16-21-45-128)150-116(184)84(55-89(131)163)158-111(179)78(39-27-50-143-123(138)139)153-115(183)83(54-67-28-11-10-12-29-67)157-109(177)72(32-14-19-43-126)148-107(175)76(37-25-48-141-121(134)135)152-114(182)82(53-64(4)5)156-110(178)77(38-26-49-142-122(136)137)149-105(173)71(31-13-18-42-125)147-106(174)75(36-24-47-140-120(132)133)151-113(181)81(52-63(2)3)146-91(165)60-144-104(172)70(130)62-193-87-57-92(166)160(118(87)186)51-41-90(164)145-80-56-93(191-66(7)99(80)167)192-86-59-124(189,88(162)61-161)58-69-95(86)103(171)97-96(101(69)169)100(168)68-30-23-40-85(190-8)94(68)102(97)170/h10-12,23,28-30,40,63-66,69-84,86-87,93,95,98-99,101,103,161,167,169,171,189H,9,13-22,24-27,31-39,41-62,125-130H2,1-8H3,(H2,131,163)(H,144,172)(H,145,164)(H,146,165)(H,147,174)(H,148,175)(H,149,173)(H,150,184)(H,151,181)(H,152,182)(H,153,183)(H,154,185)(H,155,176)(H,156,178)(H,157,177)(H,158,179)(H,159,180)(H,187,188)(H4,132,133,140)(H4,134,135,141)(H4,136,137,142)(H4,138,139,143)/t65-,66?,69?,70?,71-,72-,73-,74-,75-,76-,77-,78-,79-,80?,81-,82-,83-,84-,86?,87?,93?,95?,98-,99?,101?,103?,124?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(N)CSC1CC(=O)N(CCC(=O)NC2CC(OC3([H])CC(O)(C(=O)CO)CC4C(O)C5=C(C(=O)c6c(OC)cccc6C5=O)C(O)C43)OC(C)C2O)C1=O)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)CSC1CC(=O)N(CCC(=O)NC2CC(OC3([H])CC(O)(C(=O)CO)CC4C(O)C5=C(C(=O)c6c(OC)cccc6C5=O)C(O)C43)OC(C)C2O)C1=O)C(C)CC)C(=O)O SDIZFZCMEVECFF-VKMSXYAWSA-N . PDC_00138 DOXKGFRWR Investigative . 1696.837 . C86H101N15O22 603.97 1695.72456 1.3467 123 19 23 40 "InChI=1S/C86H101N15O22/c1-44-73(107)59(37-68(122-44)123-63-39-86(119,64(103)42-102)38-53-70(63)77(111)72-71(75(53)109)74(108)52-24-14-29-62(120-2)69(52)76(72)110)96-66(105)31-30-65(104)91-32-13-12-26-56(101-85(118)121-43-54-50-22-8-6-20-48(50)49-21-7-9-23-51(49)54)78(112)95-41-67(106)97-60(35-45-17-4-3-5-18-45)80(114)98-57(27-15-33-92-83(87)88)79(113)100-61(36-46-40-94-55-25-11-10-19-47(46)55)81(115)99-58(82(116)117)28-16-34-93-84(89)90/h3-11,14,17-25,29,40,44,54,56-61,63,68,73,94,102,107,109,111,119H,12-13,15-16,26-28,30-39,41-43H2,1-2H3,(H,91,104)(H,95,112)(H,96,105)(H,97,106)(H,98,114)(H,99,115)(H,100,113)(H,101,118)(H,116,117)(H4,87,88,92)(H4,89,90,93)/t44-,56-,57-,58-,59-,60-,61-,63-,68-,73+,86-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCNC(=O)CCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCCNC(=O)CCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O RCJHHIPRFPAOPO-NUUWIWEUSA-N . PDC_00139 DOXO-EMCH-(RNWELRLK-PEG4)2 Investigative . 3692.279 . C169H272N42O50 1474.46 3690.003248 -8.6475 261 44 58 140 "InChI=1S/C169H272N42O50/c1-95(2)81-119(204-153(233)115(37-25-52-191-167(181)182)198-159(239)121(83-97(5)6)206-155(235)117(40-42-134(217)218)200-161(241)123(85-101-92-193-110-32-14-12-27-103(101)110)208-163(243)125(88-130(175)213)202-148(228)107(172)30-23-50-189-165(177)178)157(237)196-113(34-16-19-47-170)151(231)187-55-61-251-67-73-256-78-75-253-69-63-247-57-44-132(215)185-49-21-18-36-112(150(230)186-54-60-250-66-72-258-80-77-255-71-65-249-59-46-136(221)259-100(10)147(227)211-210-129(94-212)169(245)90-106-139(128(91-169)261-137-87-109(174)142(222)99(9)260-137)146(226)141-140(144(106)224)143(223)105-29-22-39-127(246-11)138(105)145(141)225)195-133(216)45-58-248-64-70-254-76-79-257-74-68-252-62-56-188-152(232)114(35-17-20-48-171)197-158(238)120(82-96(3)4)205-154(234)116(38-26-53-192-168(183)184)199-160(240)122(84-98(7)8)207-156(236)118(41-43-135(219)220)201-162(242)124(86-102-93-194-111-33-15-13-28-104(102)111)209-164(244)126(89-131(176)214)203-149(229)108(173)31-24-51-190-166(179)180/h12-15,22,27-29,32-33,39,92-93,95-100,107-109,112-126,128,137,142,193-194,212,222,224,226,245H,16-21,23-26,30-31,34-38,40-91,94,170-174H2,1-11H3,(H2,175,213)(H2,176,214)(H,185,215)(H,186,230)(H,187,231)(H,188,232)(H,195,216)(H,196,237)(H,197,238)(H,198,239)(H,199,240)(H,200,241)(H,201,242)(H,202,228)(H,203,229)(H,204,233)(H,205,234)(H,206,235)(H,207,236)(H,208,243)(H,209,244)(H,211,227)(H,217,218)(H,219,220)(H4,177,178,189)(H4,179,180,190)(H4,181,182,191)(H4,183,184,192)/t99-,100?,107-,108-,109-,112?,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,128-,137-,142+,169-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])N[H])C(=O)NCCOCCOCCOCCOCCC(=O)NCCCCC(NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])N[H])C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)C(=O)NN=C(CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O [H]NCCCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])N[H])C(=O)NCCOCCOCCOCCOCCC(=O)NCCCCC(NC(=O)CCOCCOCCOCCOCCNC(=O)C(CCCCN[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])N[H])C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)C(=O)NN=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O FIKCZUKIQXKDEN-DODOSAQESA-N . PDC_00140 DOXoxmCPP Investigative . 2085.423 . C84H141N37O22S2 1059.88 2084.049331 -12.4004 145 33 34 64 "InChI=1S/C84H141N37O22S2/c1-39-62(125)43(85)33-57(142-39)143-54-35-84(139,34-42-59(54)66(129)61-60(64(42)127)63(126)41-13-4-22-53(140-3)58(41)65(61)128)55(36-122)121-141-37-56(124)103-31-32-144-145-38-52(112-40(2)123)75(138)120-51(21-12-30-111-83(101)102)74(137)119-50(20-11-29-110-82(99)100)73(136)118-49(19-10-28-109-81(97)98)72(135)117-48(18-9-27-108-80(95)96)71(134)116-47(17-8-26-107-79(93)94)70(133)115-46(16-7-25-106-78(91)92)69(132)114-45(15-6-24-105-77(89)90)68(131)113-44(67(86)130)14-5-23-104-76(87)88/h4,13,22,39,43-52,54,57,62,122,125,127,129,139H,5-12,14-21,23-38,85H2,1-3H3,(H2,86,130)(H,103,124)(H,112,123)(H,113,131)(H,114,132)(H,115,133)(H,116,134)(H,117,135)(H,118,136)(H,119,137)(H,120,138)(H4,87,88,104)(H4,89,90,105)(H4,91,92,106)(H4,93,94,107)(H4,95,96,108)(H4,97,98,109)(H4,99,100,110)(H4,101,102,111)/b121-55+/t39-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,54-,57-,62+,84-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCNC(=O)CO/N=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(C)=O)C(N)=O [H]NC(N)=NCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCNC(=O)CON=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(C)=O)C(N)=O CPWJWXHALXKWBN-WARIZHRTSA-N . PDC_00141 DOXoxmCPPamph Investigative . 3034.506 . C144H205N27O41S2 971.56 3032.422771 -1.2835 214 25 42 69 "InChI=1S/C144H205N27O41S2/c1-71(2)58-89(156-126(190)85(41-44-108(177)178)153-132(196)116(74(7)8)159-129(193)88(61-79-65-148-84-30-17-16-28-80(79)84)152-106(175)67-149-105(174)66-150-125(189)92(151-78(14)173)70-214-213-57-47-147-107(176)69-210-162-104(68-172)144(208)63-82-113(103(64-144)212-111-62-83(145)119(183)77(13)211-111)123(187)115-114(121(82)185)120(184)81-29-18-40-102(209-15)112(81)122(115)186)136(200)167-52-23-35-97(167)142(206)170-55-26-38-100(170)139(203)164-49-20-32-94(164)131(195)161-118(76(11)12)134(198)155-87(43-46-110(181)182)128(192)158-91(60-73(5)6)137(201)168-53-24-36-98(168)143(207)171-56-27-39-101(171)140(204)165-50-21-33-95(165)130(194)160-117(75(9)10)133(197)154-86(42-45-109(179)180)127(191)157-90(59-72(3)4)135(199)166-51-22-34-96(166)141(205)169-54-25-37-99(169)138(202)163-48-19-31-93(163)124(146)188/h16-18,28-30,40,65,71-77,83,85-101,103,111,116-119,148,172,183,185,187,208H,19-27,31-39,41-64,66-70,145H2,1-15H3,(H2,146,188)(H,147,176)(H,149,174)(H,150,189)(H,151,173)(H,152,175)(H,153,196)(H,154,197)(H,155,198)(H,156,190)(H,157,191)(H,158,192)(H,159,193)(H,160,194)(H,161,195)(H,177,178)(H,179,180)(H,181,182)/b162-104+/t77-,83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-,111-,116-,117-,118-,119+,144-/m0/s1" [H]n1cc(C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CSSCCNC(=O)CO/N=C(\CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(N)=O)C(C)C)C(C)C)C(C)C)c2ccccc21 [H]n1cc(CC(NC(=O)CNC(=O)CNC(=O)C(CSSCCNC(=O)CON=C(CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)NC(C)=O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)N2CCCC2C(N)=O)C(C)C)C(C)C)C(C)C)c2ccccc21 VXVWVBXDZSHMKE-MUNDJGFQSA-N . PDC_00142 Dox-S-S-GFLG-C6-[KTVRTSADE] Investigative . 2220.513 . C99H146N22O32S2 883.93 2218.991493 -6.84733 155 30 36 47 "InChI=1S/C99H146N22O32S2/c1-46(2)35-60(117-92(144)61(36-52-21-12-10-13-22-52)113-71(130)42-108-88(140)55(100)45-155-154-34-20-27-67(101)111-59-38-73(152-51(8)81(59)133)153-65-40-99(150,66(126)44-123)39-54-75(65)85(137)77-76(83(54)135)82(134)53-23-18-26-64(151-9)74(53)84(77)136)89(141)109-41-70(129)106-31-16-11-14-28-69(128)112-57-24-15-17-32-105-68(127)30-29-56(86(102)138)114-93(145)62(37-72(131)132)116-87(139)48(5)110-94(146)63(43-122)118-96(148)79(49(6)124)120-91(143)58(25-19-33-107-98(103)104)115-95(147)78(47(3)4)119-97(149)80(50(7)125)121-90(57)142/h10,12-13,18,21-23,26,46-51,55-63,65,73,78-81,122-125,133,135,137,150H,11,14-17,19-20,24-25,27-45,100H2,1-9H3,(H2,101,111)(H2,102,138)(H,105,127)(H,106,129)(H,108,140)(H,109,141)(H,110,146)(H,112,128)(H,113,130)(H,114,145)(H,115,147)(H,116,139)(H,117,144)(H,118,148)(H,119,149)(H,120,143)(H,121,142)(H,131,132)(H4,103,104,107)/t48-,49+,50+,51-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,73-,78-,79-,80-,81+,99-/m0/s1" [H]N/C(N)=N/CCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)CSSCCCC(=N)N[C@H]2C[C@H](O[C@@]3([H])C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)CCCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC1=O [H]NC(N)=NCCCC1NC(=O)C(C(C)C)NC(=O)C([H])(C(C)O[H])NC(=O)C(NC(=O)CCCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(N)CSSCCCC(=N)NC2CC(OC3([H])CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)CCCCNC(=O)CCC(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CO[H])NC(=O)C([H])(C(C)O[H])NC1=O QRMKWTJOGPNELH-LBJPBVIQSA-N . PDC_00143 DTX-P7 Preclinical . 1639.899 . C84H118N8O25 465.38 1638.820811 4.1066 117 10 24 31 "InChI=1S/C84H118N8O25/c1-43(2)37-51(70(100)88-63(47(8)93)75(105)91-35-23-30-55(91)72(102)87-53(39-45(5)6)74(104)92-36-24-31-56(92)76(106)107)86-71(101)54-29-22-34-90(54)73(103)52(38-44(3)4)85-60(96)32-33-61(97)114-66(64(49-25-18-16-19-26-49)89-79(110)117-80(10,11)12)78(109)113-57-41-84(111)69(115-77(108)50-27-20-17-21-28-50)67-82(15,68(99)65(98)62(46(57)7)81(84,13)14)58(95)40-59-83(67,42-112-59)116-48(9)94/h16-21,25-28,43-45,47,51-59,63-67,69,93,95,98,111H,22-24,29-42H2,1-15H3,(H,85,96)(H,86,101)(H,87,102)(H,88,100)(H,89,110)(H,106,107)/t47-,51+,52+,53+,54+,55+,56+,57+,58+,59-,63+,64+,65-,66-,67+,69+,82-,83+,84-/m1/s1" [H]O[C@H](C)[C@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O [H]OC(C)C([H])(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O WVBDYJFEGDXVHM-AANLQXJASA-N . PDC_00144 E1-3 doxorubicin Investigative . 1476.602 . C73H93N11O22 528.98 1475.649664 -0.6958 106 15 23 35 "InChI=1S/C73H93N11O22/c1-36(2)28-47(71(100)101)82-67(96)46(30-40-18-10-7-11-19-40)81-65(94)37(3)78-69(98)49-22-15-27-84(49)70(99)44(21-14-26-77-72(75)76)80-68(97)48(34-85)83-66(95)45(29-39-16-8-6-9-17-39)79-53(87)24-13-25-54(88)104-35-52(86)73(102)32-42-57(51(33-73)106-55-31-43(74)60(89)38(4)105-55)64(93)59-58(62(42)91)61(90)41-20-12-23-50(103-5)56(41)63(59)92/h6-12,16-20,23,36-38,43-49,51,55,60,85,89,91,93,102H,13-15,21-22,24-35,74H2,1-5H3,(H,78,98)(H,79,87)(H,80,97)(H,81,94)(H,82,96)(H,83,95)(H,100,101)(H4,75,76,77)/t37-,38-,43-,44-,45-,46-,47-,48-,49-,51-,55-,60+,73-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(CO[H])NC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O PMRFEBJRDSKWTA-NNGZSDLWSA-N . PDC_00145 E1-7 doxorubicin Investigative . 1364.431 . C62H85N13O22 566.45 1363.593211 -3.8227 97 17 24 35 "InChI=1S/C62H85N13O22/c1-27(2)16-35(56(87)74-37(24-76)58(89)73-36(17-30-21-66-26-70-30)57(88)72-34(60(91)92)11-9-15-67-61(64)65)71-43(80)23-68-42(79)22-69-59(90)50(28(3)4)75-41(78)13-8-14-44(81)95-25-40(77)62(93)19-32-47(39(20-62)97-45-18-33(63)51(82)29(5)96-45)55(86)49-48(53(32)84)52(83)31-10-7-12-38(94-6)46(31)54(49)85/h7,10,12,21,26-29,33-37,39,45,50-51,76,82,84,86,93H,8-9,11,13-20,22-25,63H2,1-6H3,(H,66,70)(H,68,79)(H,69,90)(H,71,80)(H,72,88)(H,73,89)(H,74,87)(H,75,78)(H,91,92)(H4,64,65,67)/t29-,33-,34-,35-,36-,37-,39-,45-,50-,51+,62-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CO[H])NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)C)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CO[H])NC(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)C(NC(=O)CCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)C)C(=O)O DOXNLSRSYSOBIL-VEAHDIKWSA-N . PDC_00146 EETI-2.5Z-amide -gemcitabine Investigative . 3702.072 . C148H220F2N48O50S6 1505.39 3699.444022 -20.1763 254 44 60 46 "InChI=1S/C148H220F2N48O50S6/c1-68(2)45-79-124(227)166-71(7)117(220)161-54-108(209)169-90-64-251-254-67-93(170-105(206)53-151)142(245)195-41-18-29-96(195)136(239)174-78(25-14-37-160-146(157)158)140(243)194-40-17-28-95(194)135(238)173-75(24-13-36-159-145(155)156)118(221)162-55-107(208)168-83(50-110(211)212)126(229)180-86(49-102(154)204)141(244)197-43-20-31-98(197)143(246)196-42-19-30-97(196)137(240)178-80(46-69(3)4)129(232)189-115(72(8)201)139(242)185-92-66-253-250-63-89(184-138(241)114(70(5)6)188-133(90)236)120(223)164-57-109(210)193-39-16-27-94(193)134(237)179-82(48-101(153)203)119(222)163-56-106(207)167-81(47-73-21-10-9-11-22-73)125(228)182-88(121(224)165-58-113(217)218)62-249-252-65-91(132(235)175-79)183-128(231)85(52-112(215)216)177-130(233)87(60-199)181-127(230)84(51-111(213)214)176-123(226)77(33-34-100(152)202)172-122(225)76(171-131(92)234)26-15-38-192-59-74(190-191-192)23-12-32-104(205)186-103-35-44-198(147(247)187-103)144-148(149,150)116(219)99(61-200)248-144/h9-11,21-22,35,44,59,68-72,75-99,114-116,144,199-201,219H,12-20,23-34,36-43,45-58,60-67,151H2,1-8H3,(H2,152,202)(H2,153,203)(H2,154,204)(H,161,220)(H,162,221)(H,163,222)(H,164,223)(H,165,224)(H,166,227)(H,167,207)(H,168,208)(H,169,209)(H,170,206)(H,171,234)(H,172,225)(H,173,238)(H,174,239)(H,175,235)(H,176,226)(H,177,233)(H,178,240)(H,179,237)(H,180,229)(H,181,230)(H,182,228)(H,183,231)(H,184,241)(H,185,242)(H,188,236)(H,189,232)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H4,155,156,159)(H4,157,158,160)(H,186,187,205,247)/t71-,72+,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,114-,115-,116+,144+/m0/s1" CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)CNC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@H](CCCn1cc(CCCC(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)nn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N2 CC(C)CC1NC(=O)C2CSSCC(C(=O)NCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C3CCCN3C(=O)CNC(=O)C3CSSCC(NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C4CCCN4C(=O)C4CCCN4C(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(NC(=O)CN)CSSCC(NC(=O)CNC(=O)C(C)NC1=O)C(=O)NC(C(C)C)C(=O)N3)C(=O)NC(CCCn1cc(CCCC(=O)Nc3ccn(C4OC(CO)C(O)C4(F)F)c(=O)n3)nn1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N2 HAWKMGQPMDWJAN-WRMJDNDVSA-N . PDC_00147 EETI-2.5Z-carbamate -gemcitabine Investigative . 3717.087 . C148H221F2N49O50S6 1520.41 3714.454922 -20.1888 255 44 61 46 "InChI=1S/C148H221F2N49O50S6/c1-68(2)45-79-123(226)168-71(7)116(219)163-54-107(208)171-90-64-252-255-67-93(172-104(205)53-151)141(244)196-41-18-29-96(196)135(238)176-78(25-14-36-161-145(158)159)139(242)195-40-17-28-95(195)134(237)175-75(24-13-35-160-144(156)157)117(220)164-55-106(207)170-83(50-109(210)211)125(228)182-86(49-103(155)204)140(243)198-43-20-31-98(198)142(245)197-42-19-30-97(197)136(239)180-80(46-69(3)4)128(231)190-114(72(8)201)138(241)187-92-66-254-251-63-89(186-137(240)113(70(5)6)189-132(90)235)119(222)166-57-108(209)194-39-16-27-94(194)133(236)181-82(48-102(154)203)118(221)165-56-105(206)169-81(47-73-21-10-9-11-22-73)124(227)184-88(120(223)167-58-112(216)217)62-250-253-65-91(131(234)177-79)185-127(230)85(52-111(214)215)179-129(232)87(60-200)183-126(229)84(51-110(212)213)178-122(225)77(32-33-101(153)202)174-121(224)76(173-130(92)233)26-15-38-193-59-74(191-192-193)23-12-37-162-147(247)248-61-99-115(218)148(149,150)143(249-99)199-44-34-100(152)188-146(199)246/h9-11,21-22,34,44,59,68-72,75-99,113-115,143,200-201,218H,12-20,23-33,35-43,45-58,60-67,151H2,1-8H3,(H2,153,202)(H2,154,203)(H2,155,204)(H,162,247)(H,163,219)(H,164,220)(H,165,221)(H,166,222)(H,167,223)(H,168,226)(H,169,206)(H,170,207)(H,171,208)(H,172,205)(H,173,233)(H,174,224)(H,175,237)(H,176,238)(H,177,234)(H,178,225)(H,179,232)(H,180,239)(H,181,236)(H,182,228)(H,183,229)(H,184,227)(H,185,230)(H,186,240)(H,187,241)(H,189,235)(H,190,231)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H2,152,188,246)(H4,156,157,160)(H4,158,159,161)/t71-,72+,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,113-,114-,115+,143+/m0/s1" CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)CNC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@H](CCCn1cc(CCCNC(=O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C(F)(F)[C@@H]3O)nn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N2 CC(C)CC1NC(=O)C2CSSCC(C(=O)NCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C3CCCN3C(=O)CNC(=O)C3CSSCC(NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C4CCCN4C(=O)C4CCCN4C(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(NC(=O)CN)CSSCC(NC(=O)CNC(=O)C(C)NC1=O)C(=O)NC(C(C)C)C(=O)N3)C(=O)NC(CCCn1cc(CCCNC(=O)OCC3OC(n4ccc(N)nc4=O)C(F)(F)C3O)nn1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N2 GRYCXRMXVLSHCB-HOCYUPIMSA-N . PDC_00148 EETI-2.5Z-ester-gemcitabine Investigative . 3688.045 . C147H218F2N48O50S6 1508.38 3685.428372 -20.3718 253 43 61 45 "InChI=1S/C147H218F2N48O50S6/c1-67(2)44-78-123(225)166-70(7)116(218)161-53-106(206)169-89-63-250-253-66-92(170-103(203)52-150)141(243)194-40-17-27-95(194)135(237)174-77(23-13-36-160-145(157)158)139(241)193-39-16-26-94(193)134(236)173-74(22-12-35-159-144(155)156)117(219)162-54-105(205)168-82(49-108(208)209)125(227)180-85(48-102(154)202)140(242)196-42-19-29-97(196)142(244)195-41-18-28-96(195)136(238)178-79(45-68(3)4)128(230)188-114(71(8)199)138(240)185-91-65-252-249-62-88(184-137(239)113(69(5)6)187-132(89)234)119(221)164-56-107(207)192-38-15-25-93(192)133(235)179-81(47-101(153)201)118(220)163-55-104(204)167-80(46-72-20-10-9-11-21-72)124(226)182-87(120(222)165-57-111(214)215)61-248-251-64-90(131(233)175-78)183-127(229)84(51-110(212)213)177-129(231)86(59-198)181-126(228)83(50-109(210)211)176-122(224)76(31-32-100(152)200)172-121(223)75(171-130(91)232)24-14-37-191-58-73(189-190-191)30-33-112(216)246-60-98-115(217)147(148,149)143(247-98)197-43-34-99(151)186-146(197)245/h9-11,20-21,34,43,58,67-71,74-98,113-115,143,198-199,217H,12-19,22-33,35-42,44-57,59-66,150H2,1-8H3,(H2,152,200)(H2,153,201)(H2,154,202)(H,161,218)(H,162,219)(H,163,220)(H,164,221)(H,165,222)(H,166,225)(H,167,204)(H,168,205)(H,169,206)(H,170,203)(H,171,232)(H,172,223)(H,173,236)(H,174,237)(H,175,233)(H,176,224)(H,177,231)(H,178,238)(H,179,235)(H,180,227)(H,181,228)(H,182,226)(H,183,229)(H,184,239)(H,185,240)(H,187,234)(H,188,230)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H2,151,186,245)(H4,155,156,159)(H4,157,158,160)/t70-,71+,74-,75+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89?,90-,91-,92-,93-,94-,95-,96-,97-,98+,113-,114-,115+,143+/m0/s1" CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CN)CSSCC(NC(=O)CNC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@H](CCCn1cc(CCC(=O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C(F)(F)[C@@H]3O)nn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N2 CC(C)CC1NC(=O)C2CSSCC(C(=O)NCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C3CCCN3C(=O)CNC(=O)C3CSSCC(NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C4CCCN4C(=O)C4CCCN4C(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(NC(=O)CN)CSSCC(NC(=O)CNC(=O)C(C)NC1=O)C(=O)NC(C(C)C)C(=O)N3)C(=O)NC(CCCn1cc(CCC(=O)OCC3OC(n4ccc(N)nc4=O)C(F)(F)C3O)nn1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N2 FLUITSBOXFXIIL-KWLGATAXSA-N . PDC_00149 EETI-2.5Z-Val-Ala-PAB-gemcitabine Investigative . 4007.406 . C163H239F2N51O54S6 1601.92 4004.581579 -19.1722 276 47 64 53 "InChI=1S/C163H239F2N51O54S6/c1-75(2)51-90-137(246)181-79(9)129(238)176-60-119(227)186-101-71-273-276-74-104(187-116(224)59-166)156(265)213-47-20-30-107(213)149(258)191-89(26-16-43-175-160(172)173)154(263)212-46-19-29-106(212)148(257)190-86(25-15-42-174-159(170)171)131(240)177-61-118(226)185-94(56-121(229)230)139(248)197-97(55-113(169)222)155(264)215-49-22-32-109(215)157(266)214-48-21-31-108(214)150(259)195-91(52-76(3)4)142(251)207-127(81(11)219)153(262)202-103-73-275-272-70-100(201-152(261)126(78(7)8)206-146(101)255)133(242)179-63-120(228)211-45-18-28-105(211)147(256)196-93(54-112(168)221)132(241)178-62-117(225)184-92(53-82-23-13-12-14-24-82)138(247)199-99(134(243)180-64-124(235)236)69-271-274-72-102(145(254)192-90)200-141(250)96(58-123(233)234)194-143(252)98(66-217)198-140(249)95(57-122(231)232)193-136(245)88(38-39-111(167)220)189-135(244)87(188-144(103)253)27-17-44-210-65-85(208-209-210)37-40-115(223)205-125(77(5)6)151(260)182-80(10)130(239)183-84-35-33-83(34-36-84)68-269-162(268)204-114-41-50-216(161(267)203-114)158-163(164,165)128(237)110(67-218)270-158/h12-14,23-24,33-36,41,50,65,75-81,86-110,125-128,158,217-219,237H,15-22,25-32,37-40,42-49,51-64,66-74,166H2,1-11H3,(H2,167,220)(H2,168,221)(H2,169,222)(H,176,238)(H,177,240)(H,178,241)(H,179,242)(H,180,243)(H,181,246)(H,182,260)(H,183,239)(H,184,225)(H,185,226)(H,186,227)(H,187,224)(H,188,253)(H,189,244)(H,190,257)(H,191,258)(H,192,254)(H,193,245)(H,194,252)(H,195,259)(H,196,256)(H,197,248)(H,198,249)(H,199,247)(H,200,250)(H,201,261)(H,202,262)(H,205,223)(H,206,255)(H,207,251)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,170,171,174)(H4,172,173,175)(H,203,204,267,268)/t79-,80-,81+,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101?,102-,103-,104-,105-,106-,107-,108-,109-,110+,125-,126-,127-,128+,158+/m0/s1" CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)CN)CSSCC(NC(=O)CNC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@H](CCCn1cc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc(COC(=O)Nc4ccn([C@@H]5O[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)cc3)C(C)C)nn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N2 CC(C)CC1NC(=O)C2CSSCC(C(=O)NCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C3CCCN3C(=O)CNC(=O)C3CSSCC(NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C4CCCN4C(=O)C4CCCN4C(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(NC(=O)CN)CSSCC(NC(=O)CNC(=O)C(C)NC1=O)C(=O)NC(C(C)C)C(=O)N3)C(=O)NC(CCCn1cc(CCC(=O)NC(C(=O)NC(C)C(=O)Nc3ccc(COC(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)cc3)C(C)C)nn1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N2 AWNVAKCGXKWLJM-XOKHHIRNSA-N . PDC_00150 ER-472 Investigative . 5012.559 . C212H319ClN58O55S13 1773.66 5008.000557 -11.5995 339 56 74 85 "InChI=1S/C212H319ClN58O55S13/c1-110(2)82-136-188(304)262-147(194(310)243-126(174(219)290)40-29-69-228-208(220)221)102-332-330-100-145-181(297)232-94-162(279)231-95-163(280)239-127(37-22-25-66-214)177(293)233-96-164(281)240-128(41-30-70-229-209(222)223)178(294)234-97-165(282)241-129(39-24-27-68-227-161(278)88-121-36-20-21-46-157(121)338-339-212(11,12)65-74-268-75-77-269(78-76-268)99-118-48-53-120(54-49-118)173-172(326-173)112(5)155-45-28-47-160(277)242-137(87-119-52-59-156(324-13)124(213)84-119)180(296)236-108-211(9,10)207(323)265-144(83-111(3)4)206(322)325-155)183(299)259-149-104-335-337-107-152-199(315)252-139(85-116-34-18-17-19-35-116)193(309)266-171(115(8)273)204(320)267-170(114(7)272)203(319)256-143(92-169(288)289)191(307)253-140(89-122-93-226-109-237-122)189(305)246-132(57-60-158(217)275)186(302)247-134(63-80-328-15)182(298)238-113(6)175(291)244-131(42-31-71-230-210(224)225)184(300)245-130(38-23-26-67-215)185(301)260-150(105-334-333-103-148(196(312)250-136)261-187(303)133(58-61-159(218)276)248-201(317)153-43-32-72-270(153)166(283)98-235-179(295)138(251-197(149)313)86-117-50-55-123(274)56-51-117)198(314)255-141(90-167(284)285)190(306)254-142(91-168(286)287)192(308)263-151(200(316)258-145)106-336-331-101-146(257-176(292)125(216)62-79-327-14)195(311)249-135(64-81-329-16)205(321)271-73-33-44-154(271)202(318)264-152/h17-21,28,34-36,46-56,59,84,93,109-115,125-155,170-173,272-274H,22-27,29-33,37-45,57-58,60-83,85-92,94-108,214-216H2,1-16H3,(H2,217,275)(H2,218,276)(H2,219,290)(H,226,237)(H,227,278)(H,231,279)(H,232,297)(H,233,293)(H,234,294)(H,235,295)(H,236,296)(H,238,298)(H,239,280)(H,240,281)(H,241,282)(H,242,277)(H,243,310)(H,244,291)(H,245,300)(H,246,305)(H,247,302)(H,248,317)(H,249,311)(H,250,312)(H,251,313)(H,252,315)(H,253,307)(H,254,306)(H,255,314)(H,256,319)(H,257,292)(H,258,316)(H,259,299)(H,260,301)(H,261,303)(H,262,304)(H,263,308)(H,264,318)(H,265,323)(H,266,309)(H,267,320)(H,284,285)(H,286,287)(H,288,289)(H4,220,221,228)(H4,222,223,229)(H4,224,225,230)/b47-28+/t112-,113-,114+,115+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,170-,171-,172+,173+/m0/s1" [H]NCCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC/N=C(\N)N[H])C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSSC[C@@H]4NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](Cc5cn([H])cn5)NC(=O)[C@H](CC(=O)O)NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCNC(=O)Cc5ccccc5SSC(C)(C)CCN5CCN(Cc6ccc([C@H]7O[C@@H]7[C@@H](C)[C@@H]7C/C=C/C(=O)N[C@H](Cc8ccc(OC)c(Cl)c8)C(=O)NCC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)O7)cc6)CC5)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[H])C(=O)N3)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCSC)N[H])CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC4=O)C(=O)N2 [H]NCCCCC1NC(=O)CNC(=O)CNC(=O)C2CSSCC(C(=O)NC(CCCN=C(N)N[H])C(N)=O)NC(=O)C(CC(C)C)NC(=O)C3CSSCC4NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N[H])NC(=O)C(Cc5cn([H])cn5)NC(=O)C(CC(=O)O)NC(=O)C([H])(C(C)O[H])NC(=O)C([H])(C(C)O[H])NC(=O)C(Cc5ccccc5)NC(=O)C(CSSCC(NC(=O)C(CCCCNC(=O)Cc5ccccc5SSC(C)(C)CCN5CCN(Cc6ccc(C7OC7C(C)C7CC=CC(=O)NC(Cc8ccc(OC)c(Cl)c8)C(=O)NCC(C)(C)C(=O)NC(CC(C)C)C(=O)O7)cc6)CC5)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)CNC1=O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(=O)N[H])C(=O)N3)NC(=O)C1CCCN1C(=O)C(CCSC)NC(=O)C(NC(=O)C(CCSC)N[H])CSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC4=O)C(=O)N2 CVKDHBOTCSFGLB-OLSBQVDISA-N . PDC_00151 FAP-TG prodrug Investigative . 1648.86 . C78H121N9O29 560.8 1647.827019 0.2235 116 14 27 50 "InChI=1S/C78H121N9O29/c1-9-11-12-18-21-27-61(99)113-66-63-62(47(5)65(66)114-74(107)45(3)10-2)67-78(110,77(8,109)75(108)115-67)54(40-76(63,7)116-48(6)90)112-60(98)26-22-19-16-14-13-15-17-20-23-34-79-52(44-89)72(104)87-35-24-25-53(87)69(101)81-42-57(93)85-64(46(4)43-88)70(102)84-49(29-32-58(94)95)68(100)80-41-56(92)83-51(73(105)106)28-31-55(91)82-50(30-33-59(96)97)71(103)86-36-38-111-39-37-86/h10,46,49-54,63-67,79,88-89,109-110H,9,11-44H2,1-8H3,(H,80,100)(H,81,101)(H,82,91)(H,83,92)(H,84,102)(H,85,93)(H,94,95)(H,96,97)(H,105,106)/b45-10-/t46-,49+,50?,51+,52+,53?,54+,63-,64+,65+,66+,67+,76+,77-,78-/m1/s1" [H][C@@]12C(=C(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)CCCCCCC)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCCCCCCCCCCN[C@@H](CO)C(=O)N1CCCC1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)C(=O)N1CCOCC1)C(=O)O)[C@H](C)CO)C[C@]2(C)OC(C)=O [H]C12C(=C(C)C(OC(=O)C(C)=CC)C1OC(=O)CCCCCCC)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCCCCCCCCCCNC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)N1CCOCC1)C(=O)O)C(C)CO)CC2(C)OC(C)=O IVTVUFHCVDXDBC-TVJHKGSKSA-N . PDC_00152 FU-NHOHAS1411 Investigative . 8272.344 . C260H322N103O163P25 3691.21 8268.351406 -12.74102 551 70 215 152 "InChI=1S/C260H322N103O163P25/c1-88-36-338(252(392)329-209(88)366)150-12-99(126(479-150)48-455-540(427,428)515-111-24-163(352-76-283-180-197(352)300-240(266)317-223(180)380)496-143(111)65-470-546(439,440)521-118-31-170(359-83-290-187-204(359)307-247(273)324-230(187)387)492-139(118)61-466-534(415,416)508-104-17-155(343-41-93(6)214(371)334-257(343)397)483-130(104)52-459-544(435,436)519-115-28-167(356-80-287-184-201(356)304-244(270)321-227(184)384)500-147(115)69-474-550(447,448)525-121-34-173(362-86-293-190-207(362)310-250(276)327-233(190)390)494-141(121)63-468-536(419,420)510-106-19-157(345-43-95(8)216(373)336-259(345)399)484-131(106)53-458-542(431,432)517-113-26-165(354-78-285-182-199(354)302-242(268)319-225(182)382)498-145(113)67-472-548(443,444)522-117-30-169(358-82-289-186-203(358)306-246(272)323-229(186)386)490-137(117)59-464-532(411,412)506-102-15-153(341-39-91(4)212(369)332-255(341)395)480-127(102)49-454-538(423,424)513-109-22-161(350-74-281-178-195(350)298-238(264)315-221(178)378)487-134(109)56-452-528(403,404)502-98-11-159(476-123(98)45-364)348-72-279-176-193(348)296-236(262)313-219(176)376)503-529(405,406)453-47-125-100(13-151(478-125)339-37-89(2)210(367)330-253(339)393)504-531(409,410)463-58-136-110(23-162(489-136)351-75-282-179-196(351)299-239(265)316-222(179)379)514-539(425,426)456-51-129-103(16-154(482-129)342-40-92(5)213(370)333-256(342)396)507-533(413,414)465-60-138-119(32-171(491-138)360-84-291-188-205(360)308-248(274)325-231(188)388)523-549(445,446)473-68-146-114(27-166(499-146)355-79-286-183-200(355)303-243(269)320-226(183)383)518-543(433,434)460-55-133-107(20-158(486-133)346-44-96(9)217(374)337-260(346)400)511-537(421,422)469-64-142-122(35-174(495-142)363-87-294-191-208(363)311-251(277)328-234(191)391)526-551(449,450)475-70-148-116(29-168(501-148)357-81-288-185-202(357)305-245(271)322-228(185)385)520-545(437,438)461-54-132-105(18-156(485-132)344-42-94(7)215(372)335-258(344)398)509-535(417,418)467-62-140-120(33-172(493-140)361-85-292-189-206(361)309-249(275)326-232(189)389)524-547(441,442)471-66-144-112(25-164(497-144)353-77-284-181-198(353)301-241(267)318-224(181)381)516-541(429,430)457-50-128-101(14-152(481-128)340-38-90(3)211(368)331-254(340)394)505-530(407,408)462-57-135-108(21-160(488-135)349-73-280-177-194(349)297-237(263)314-220(177)377)512-527(401,402)451-46-124-97(365)10-149(477-124)347-71-278-175-192(347)295-235(261)312-218(175)375/h36-44,71-87,97-174,364-365H,10-35,45-70H2,1-9H3,(H,401,402)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,429,430)(H,431,432)(H,433,434)(H,435,436)(H,437,438)(H,439,440)(H,441,442)(H,443,444)(H,445,446)(H,447,448)(H,449,450)(H,329,366,392)(H,330,367,393)(H,331,368,394)(H,332,369,395)(H,333,370,396)(H,334,371,397)(H,335,372,398)(H,336,373,399)(H,337,374,400)(H3,261,295,312,375)(H3,262,296,313,376)(H3,263,297,314,377)(H3,264,298,315,378)(H3,265,299,316,379)(H3,266,300,317,380)(H3,267,301,318,381)(H3,268,302,319,382)(H3,269,303,320,383)(H3,270,304,321,384)(H3,271,305,322,385)(H3,272,306,323,386)(H3,273,307,324,387)(H3,274,308,325,388)(H3,275,309,326,389)(H3,276,310,327,390)(H3,277,311,328,391)/t97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123?,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159?,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+/m0/s1" Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3CO)O2)c(=O)[nH]c1=O Cc1cn(C2CC(OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(O)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3CO)O2)c(=O)[nH]c1=O DFYPFJSPLUVPFJ-QJEDTDQSSA-N . PDC_00153 GA-TAT Investigative . 2386.911 . C111H176N34O23S 999.42 2385.336829 -3.9119 169 32 31 80 "InChI=1S/C111H176N34O23S/c1-60(2)23-16-43-109(8)44-42-66-85(150)84-86(151)68-56-64-57-80-108(6,7)168-110(89(64)152,111(68,80)167-88(84)67(87(66)166-109)38-33-61(3)4)45-41-62(5)90(153)127-48-15-9-10-32-82(148)136-79(59-169)100(163)145-78(55-63-34-36-65(146)37-35-63)91(154)134-58-83(149)135-69(26-17-49-128-102(115)116)92(155)137-70(24-11-13-46-112)93(156)138-71(25-12-14-47-113)94(157)139-72(27-18-50-129-103(117)118)95(158)140-74(29-20-52-131-105(121)122)97(160)143-76(39-40-81(114)147)99(162)142-73(28-19-51-130-104(119)120)96(159)141-75(30-21-53-132-106(123)124)98(161)144-77(101(164)165)31-22-54-133-107(125)126/h23,33-37,41-42,44,56,64,69-80,146,150,169H,9-22,24-32,38-40,43,45-55,57-59,112-113H2,1-8H3,(H2,114,147)(H,127,153)(H,134,154)(H,135,149)(H,136,148)(H,137,155)(H,138,156)(H,139,157)(H,140,158)(H,141,159)(H,142,162)(H,143,160)(H,144,161)(H,145,163)(H,164,165)(H4,115,116,128)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)/b62-41-/t64-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,109-,110+,111-/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CS[H])NC(=O)CCCCCNC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@]431)O[C@](C)(CCC=C(C)C)C=C6)C2=O)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CS[H])NC(=O)CCCCCNC(=O)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O)C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)O XOKOVNCUBCHWAQ-GHIDLMRWSA-N . PDC_00154 GE11-DOX conjugate Investigative . 2789.955 . C126H161N27O42S2 1097.71 2788.073384 -10.2927 197 37 45 80 "InChI=1S/C126H161N27O42S2/c1-8-59(4)105(122(187)138-49-95(168)133-47-93(166)134-50-96(169)142-82(53-154)114(179)136-48-94(167)132-46-92(165)135-51-97(170)143-83(54-155)120(185)149-84(125(190)191)56-197-196-34-32-91(164)140-76-41-99(194-61(6)107(76)172)195-87-43-126(192,88(161)55-156)42-72-101(87)111(176)103-102(109(72)174)108(173)71-14-11-17-86(193-7)100(71)110(103)175)151-123(188)104(58(2)3)150-119(184)81(40-90(129)163)148-115(180)75(30-31-89(128)162)144-121(186)85-16-12-33-153(85)124(189)106(60(5)157)152-118(183)78(37-64-22-28-69(160)29-23-64)141-98(171)52-137-113(178)77(36-63-20-26-68(159)27-21-63)146-116(181)79(38-65-44-131-74-15-10-9-13-70(65)74)147-117(182)80(39-66-45-130-57-139-66)145-112(177)73(127)35-62-18-24-67(158)25-19-62/h9-11,13-15,17-29,44-45,57-61,73,75-85,87,99,104-107,131,154-160,172,174,176,192H,8,12,16,30-43,46-56,127H2,1-7H3,(H2,128,162)(H2,129,163)(H,130,139)(H,132,167)(H,133,168)(H,134,166)(H,135,165)(H,136,179)(H,137,178)(H,138,187)(H,140,164)(H,141,171)(H,142,169)(H,143,170)(H,144,186)(H,145,177)(H,146,181)(H,147,182)(H,148,180)(H,149,185)(H,150,184)(H,151,188)(H,152,183)(H,190,191)/t59-,60+,61-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,87-,99-,104-,105-,106-,107+,126-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1ccc(O[H])cc1)N[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO[H])C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO[H])C(=O)N[C@@H](CSSCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)C(=O)O)[C@@H](C)CC)C(C)C [H]NC(=O)CCC(NC(=O)C1CCCN1C(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1ccc(O[H])cc1)N[H])C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(C(=O)NC([H])(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO[H])C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO[H])C(=O)NC(CSSCCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)O)C(C)CC)C(C)C NRZBKQJXADSFSN-YPXRTYSDSA-N . PDC_00155 Geo75 Investigative . 1202.293 . C59H71N13O15 422.49 1201.519259 2.00545 87 12 18 24 "InChI=1S/C59H71N13O15/c1-4-35-28-39-40(59(2,3)51-49(50(39)77)37-15-12-34(31-60)27-44(37)67-51)29-38(35)41-16-19-72(71-41)58(83)87-25-23-85-21-20-84-22-24-86-57(82)64-17-6-5-8-43-53(79)68-42(9-7-18-63-56(61)62)52(78)65-32-47(74)66-46(30-48(75)76)55(81)70-45(54(80)69-43)26-33-10-13-36(73)14-11-33/h10-16,19,27-29,42-43,45-46,67,73H,4-9,17-18,20-26,30,32H2,1-3H3,(H,64,82)(H,65,78)(H,66,74)(H,68,79)(H,69,80)(H,70,81)(H,75,76)(H4,61,62,63)/t42-,43-,45+,46-/m0/s1" CCc1cc2c(cc1-c1ccn(C(=O)OCCOCCOCCOC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O CCc1cc2c(cc1-c1ccn(C(=O)OCCOCCOCCOC(=O)NCCCCC3NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC3=O)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O JQXYCACBORABHW-GFRMWJSYSA-N . PDC_00156 Geo77 Investigative . 1096.216 . C56H65N13O11 385.57 1095.49265 2.18805 80 12 14 19 "InChI=1S/C56H65N13O11/c1-4-32-25-36-37(56(2,3)50-48(49(36)76)34-18-15-31(28-57)24-41(34)64-50)26-35(32)38-19-22-69(68-38)46(73)12-7-11-44(71)60-20-6-5-9-40-52(78)65-39(10-8-21-61-55(58)59)51(77)62-29-45(72)63-43(27-47(74)75)54(80)67-42(53(79)66-40)23-30-13-16-33(70)17-14-30/h13-19,22,24-26,39-40,42-43,64,70H,4-12,20-21,23,27,29H2,1-3H3,(H,60,71)(H,62,77)(H,63,72)(H,65,78)(H,66,79)(H,67,80)(H,74,75)(H4,58,59,61)/t39-,40-,42+,43-/m0/s1" CCc1cc2c(cc1-c1ccn(C(=O)CCCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O CCc1cc2c(cc1-c1ccn(C(=O)CCCC(=O)NCCCCC3NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC3=O)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O RWJWZHPUINTVJN-WZEFFEMPSA-N . PDC_00157 Geo85 Investigative . 1200.325 . C59H73N15O13 428.09 1199.551227 1.15145 87 14 16 24 "InChI=1S/C59H73N15O13/c1-4-35-28-39-40(59(2,3)51-49(50(39)79)37-15-12-34(31-60)27-44(37)69-51)29-38(35)41-16-21-74(73-41)58(85)66-20-23-87-25-24-86-22-19-65-57(84)64-17-6-5-8-43-53(81)70-42(9-7-18-63-56(61)62)52(80)67-32-47(76)68-46(30-48(77)78)55(83)72-45(54(82)71-43)26-33-10-13-36(75)14-11-33/h10-16,21,27-29,42-43,45-46,69,75H,4-9,17-20,22-26,30,32H2,1-3H3,(H,66,85)(H,67,80)(H,68,76)(H,70,81)(H,71,82)(H,72,83)(H,77,78)(H4,61,62,63)(H2,64,65,84)/t42-,43-,45+,46-/m0/s1" CCc1cc2c(cc1-c1ccn(C(=O)NCCOCCOCCNC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O CCc1cc2c(cc1-c1ccn(C(=O)NCCOCCOCCNC(=O)NCCCCC3NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC3=O)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O KXESOEJMYHOOFH-GFRMWJSYSA-N . PDC_00158 "GFZ-xGLP-1 (1a, Lys20-derived conjugates)" Investigative . 3920.298 . C180H264N38O60 1577.4 3917.877498 -8.45336 278 52 54 140 "InChI=1S/C180H264N38O60/c1-20-93(10)146(172(267)202-111(38-27-30-68-181)154(249)189-85-134(227)195-120(177(272)273)40-28-31-69-182)215-167(262)123(73-90(5)6)206-165(260)127(78-104-82-187-110-37-26-25-36-108(104)110)209-162(257)118(57-65-142(240)241)203-173(268)147(94(11)21-2)216-168(263)125(75-101-34-23-22-24-35-101)208-160(255)117(56-64-141(238)239)199-157(252)112(39-29-32-70-186-132(225)59-51-121(178(274)275)196-136(229)87-278-179(276)180(18,19)67-33-71-277-130-74-92(9)41-42-95(130)12)197-152(247)97(14)192-151(246)96(13)193-156(251)114(53-61-138(232)233)198-158(253)115(54-62-139(234)235)200-159(254)116(55-63-140(236)237)201-163(258)122(72-89(3)4)205-164(259)124(76-102-43-47-106(222)48-44-102)207-161(256)119(58-66-143(242)243)204-175(270)150(100(17)221)218-171(266)145(91(7)8)214-170(265)129(81-144(244)245)210-166(261)128(80-131(184)224)212-176(271)149(99(16)220)217-169(264)126(77-103-45-49-107(223)50-46-103)211-174(269)148(98(15)219)213-135(228)86-190-155(250)113(52-60-137(230)231)194-133(226)84-188-153(248)109(183)79-105-83-185-88-191-105/h22-26,34-37,41-50,74,82-83,88-91,93-94,96-100,109,111-129,145-150,187,219-223H,20-21,27-33,38-40,51-73,75-81,84-87,181-183H2,1-19H3,(H2,184,224)(H,185,191)(H,186,225)(H,188,248)(H,189,249)(H,190,250)(H,192,246)(H,193,251)(H,194,226)(H,195,227)(H,196,229)(H,197,247)(H,198,253)(H,199,252)(H,200,254)(H,201,258)(H,202,267)(H,203,268)(H,204,270)(H,205,259)(H,206,260)(H,207,256)(H,208,255)(H,209,257)(H,210,261)(H,211,269)(H,212,271)(H,213,228)(H,214,265)(H,215,262)(H,216,263)(H,217,264)(H,218,266)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,272,273)(H,274,275)/t93-,94-,96-,97-,98+,99+,100+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,145-,146-,147-,148-,149-,150-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CCC(NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O PKODKEHRKLQFRM-PCCJHLIXSA-N . PDC_00159 "GFZ-xGLP-1 (1b, Lys20-derived conjugates)" Investigative . 4033.458 . C186H275N39O61 1606.5 4030.961562 -7.77676 286 53 55 146 "InChI=1S/C186H275N39O61/c1-20-98(10)152(178(275)209-116(41-29-32-72-187)160(257)196-90-140(235)203-125(183(280)281)43-30-33-73-188)222-173(270)128(78-95(5)6)213-171(268)132(83-109-87-194-115-40-28-27-39-113(109)115)216-168(265)123(61-69-148(248)249)210-179(276)153(99(11)21-2)223-174(271)130(80-106-37-24-22-25-38-106)215-166(263)122(60-68-147(246)247)206-163(260)117(42-31-35-75-192-137(232)63-55-126(184(282)283)202-138(233)44-26-23-34-74-193-142(237)92-286-185(284)186(18,19)71-36-76-285-135-79-97(9)45-46-100(135)12)204-158(255)102(14)199-157(254)101(13)200-162(259)119(57-65-144(240)241)205-164(261)120(58-66-145(242)243)207-165(262)121(59-67-146(244)245)208-169(266)127(77-94(3)4)212-170(267)129(81-107-47-51-111(229)52-48-107)214-167(264)124(62-70-149(250)251)211-181(278)156(105(17)228)225-177(274)151(96(7)8)221-176(273)134(86-150(252)253)217-172(269)133(85-136(190)231)219-182(279)155(104(16)227)224-175(272)131(82-108-49-53-112(230)54-50-108)218-180(277)154(103(15)226)220-141(236)91-197-161(258)118(56-64-143(238)239)201-139(234)89-195-159(256)114(189)84-110-88-191-93-198-110/h22,24-25,27-28,37-40,45-54,79,87-88,93-96,98-99,101-105,114,116-134,151-156,194,226-230H,20-21,23,26,29-36,41-44,55-78,80-86,89-92,187-189H2,1-19H3,(H2,190,231)(H,191,198)(H,192,232)(H,193,237)(H,195,256)(H,196,257)(H,197,258)(H,199,254)(H,200,259)(H,201,234)(H,202,233)(H,203,235)(H,204,255)(H,205,261)(H,206,260)(H,207,262)(H,208,266)(H,209,275)(H,210,276)(H,211,278)(H,212,267)(H,213,268)(H,214,264)(H,215,263)(H,216,265)(H,217,269)(H,218,277)(H,219,279)(H,220,236)(H,221,273)(H,222,270)(H,223,271)(H,224,272)(H,225,274)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,280,281)(H,282,283)/t98-,99-,101-,102-,103+,104+,105+,114-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,151-,152-,153-,154-,155-,156-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O DFNVZDQCXNXVRH-VTSAFIPYSA-N . PDC_00160 "GFZ-xGLP-1 (1c, Lys20-derived conjugates)" Investigative . 4117.62 . C192H287N39O61 1606.5 4115.055462 -5.43616 292 53 55 151 "InChI=1S/C192H287N39O61/c1-20-104(10)158(184(281)215-122(47-35-38-78-193)166(263)202-96-146(241)209-131(189(286)287)49-36-39-79-194)228-179(276)134(84-101(5)6)219-177(274)138(89-115-93-200-121-46-34-33-45-119(115)121)222-174(271)129(67-75-154(254)255)216-185(282)159(105(11)21-2)229-180(277)136(86-112-43-30-29-31-44-112)221-172(269)128(66-74-153(252)253)212-169(266)123(48-37-41-81-198-143(238)69-61-132(190(288)289)208-144(239)50-32-27-25-23-22-24-26-28-40-80-199-148(243)98-292-191(290)192(18,19)77-42-82-291-141-85-103(9)51-52-106(141)12)210-164(261)108(14)205-163(260)107(13)206-168(265)125(63-71-150(246)247)211-170(267)126(64-72-151(248)249)213-171(268)127(65-73-152(250)251)214-175(272)133(83-100(3)4)218-176(273)135(87-113-53-57-117(235)58-54-113)220-173(270)130(68-76-155(256)257)217-187(284)162(111(17)234)231-183(280)157(102(7)8)227-182(279)140(92-156(258)259)223-178(275)139(91-142(196)237)225-188(285)161(110(16)233)230-181(278)137(88-114-55-59-118(236)60-56-114)224-186(283)160(109(15)232)226-147(242)97-203-167(264)124(62-70-149(244)245)207-145(240)95-201-165(262)120(195)90-116-94-197-99-204-116/h29-31,33-34,43-46,51-60,85,93-94,99-102,104-105,107-111,120,122-140,157-162,200,232-236H,20-28,32,35-42,47-50,61-84,86-92,95-98,193-195H2,1-19H3,(H2,196,237)(H,197,204)(H,198,238)(H,199,243)(H,201,262)(H,202,263)(H,203,264)(H,205,260)(H,206,265)(H,207,240)(H,208,239)(H,209,241)(H,210,261)(H,211,267)(H,212,266)(H,213,268)(H,214,272)(H,215,281)(H,216,282)(H,217,284)(H,218,273)(H,219,274)(H,220,270)(H,221,269)(H,222,271)(H,223,275)(H,224,283)(H,225,285)(H,226,242)(H,227,279)(H,228,276)(H,229,277)(H,230,278)(H,231,280)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,286,287)(H,288,289)/t104-,105-,107-,108-,109+,110+,111+,120-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,157-,158-,159-,160-,161-,162-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O QBDPBCPHACJKIR-WNJYZPNHSA-N . PDC_00161 "GFZ-xGLP-1 (1d, Lys20-derived conjugates)" Investigative . 3920.298 . C180H264N38O60 1577.4 3917.877498 -8.45336 278 52 54 140 "InChI=1S/C180H264N38O60/c1-20-93(10)146(172(267)202-111(154(249)189-85-134(227)195-120(177(272)273)40-28-31-69-182)39-29-32-70-186-132(225)59-51-121(178(274)275)196-136(229)87-278-179(276)180(18,19)67-33-71-277-130-74-92(9)41-42-95(130)12)215-167(262)123(73-90(5)6)206-165(260)127(78-104-82-187-110-37-26-25-36-108(104)110)209-162(257)118(57-65-142(240)241)203-173(268)147(94(11)21-2)216-168(263)125(75-101-34-23-22-24-35-101)208-160(255)117(56-64-141(238)239)199-157(252)112(38-27-30-68-181)197-152(247)97(14)192-151(246)96(13)193-156(251)114(53-61-138(232)233)198-158(253)115(54-62-139(234)235)200-159(254)116(55-63-140(236)237)201-163(258)122(72-89(3)4)205-164(259)124(76-102-43-47-106(222)48-44-102)207-161(256)119(58-66-143(242)243)204-175(270)150(100(17)221)218-171(266)145(91(7)8)214-170(265)129(81-144(244)245)210-166(261)128(80-131(184)224)212-176(271)149(99(16)220)217-169(264)126(77-103-45-49-107(223)50-46-103)211-174(269)148(98(15)219)213-135(228)86-190-155(250)113(52-60-137(230)231)194-133(226)84-188-153(248)109(183)79-105-83-185-88-191-105/h22-26,34-37,41-50,74,82-83,88-91,93-94,96-100,109,111-129,145-150,187,219-223H,20-21,27-33,38-40,51-73,75-81,84-87,181-183H2,1-19H3,(H2,184,224)(H,185,191)(H,186,225)(H,188,248)(H,189,249)(H,190,250)(H,192,246)(H,193,251)(H,194,226)(H,195,227)(H,196,229)(H,197,247)(H,198,253)(H,199,252)(H,200,254)(H,201,258)(H,202,267)(H,203,268)(H,204,270)(H,205,259)(H,206,260)(H,207,256)(H,208,255)(H,209,257)(H,210,261)(H,211,269)(H,212,271)(H,213,228)(H,214,265)(H,215,262)(H,216,263)(H,217,264)(H,218,266)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,272,273)(H,274,275)/t93-,94-,96-,97-,98+,99+,100+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,145-,146-,147-,148-,149-,150-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CCCCNC(=O)CCC(NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O ZBTIXANNCYETHA-PCCJHLIXSA-N . PDC_00162 "GFZ-xGLP-1 (1e, Lys20-derived conjugates)" Investigative . 4033.458 . C186H275N39O61 1606.5 4030.961562 -7.77676 286 53 55 146 "InChI=1S/C186H275N39O61/c1-20-98(10)152(178(275)209-116(160(257)196-90-140(235)203-125(183(280)281)43-30-33-73-188)42-31-35-75-192-137(232)63-55-126(184(282)283)202-138(233)44-26-23-34-74-193-142(237)92-286-185(284)186(18,19)71-36-76-285-135-79-97(9)45-46-100(135)12)222-173(270)128(78-95(5)6)213-171(268)132(83-109-87-194-115-40-28-27-39-113(109)115)216-168(265)123(61-69-148(248)249)210-179(276)153(99(11)21-2)223-174(271)130(80-106-37-24-22-25-38-106)215-166(263)122(60-68-147(246)247)206-163(260)117(41-29-32-72-187)204-158(255)102(14)199-157(254)101(13)200-162(259)119(57-65-144(240)241)205-164(261)120(58-66-145(242)243)207-165(262)121(59-67-146(244)245)208-169(266)127(77-94(3)4)212-170(267)129(81-107-47-51-111(229)52-48-107)214-167(264)124(62-70-149(250)251)211-181(278)156(105(17)228)225-177(274)151(96(7)8)221-176(273)134(86-150(252)253)217-172(269)133(85-136(190)231)219-182(279)155(104(16)227)224-175(272)131(82-108-49-53-112(230)54-50-108)218-180(277)154(103(15)226)220-141(236)91-197-161(258)118(56-64-143(238)239)201-139(234)89-195-159(256)114(189)84-110-88-191-93-198-110/h22,24-25,27-28,37-40,45-54,79,87-88,93-96,98-99,101-105,114,116-134,151-156,194,226-230H,20-21,23,26,29-36,41-44,55-78,80-86,89-92,187-189H2,1-19H3,(H2,190,231)(H,191,198)(H,192,232)(H,193,237)(H,195,256)(H,196,257)(H,197,258)(H,199,254)(H,200,259)(H,201,234)(H,202,233)(H,203,235)(H,204,255)(H,205,261)(H,206,260)(H,207,262)(H,208,266)(H,209,275)(H,210,276)(H,211,278)(H,212,267)(H,213,268)(H,214,264)(H,215,263)(H,216,265)(H,217,269)(H,218,277)(H,219,279)(H,220,236)(H,221,273)(H,222,270)(H,223,271)(H,224,272)(H,225,274)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,280,281)(H,282,283)/t98-,99-,101-,102-,103+,104+,105+,114-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,151-,152-,153-,154-,155-,156-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O ICRQWHWSJKPZAU-VTSAFIPYSA-N . PDC_00163 "GFZ-xGLP-1 (1f, Lys20-derived conjugates)" Investigative . 4117.62 . C192H287N39O61 1606.5 4115.055462 -5.43616 292 53 55 152 "InChI=1S/C192H287N39O61/c1-20-104(10)158(184(281)215-122(166(263)202-96-146(241)209-131(189(286)287)49-36-39-79-194)48-37-41-81-198-143(238)69-61-132(190(288)289)208-144(239)50-32-27-25-23-22-24-26-28-40-80-199-148(243)98-292-191(290)192(18,19)77-42-82-291-141-85-103(9)51-52-106(141)12)228-179(276)134(84-101(5)6)219-177(274)138(89-115-93-200-121-46-34-33-45-119(115)121)222-174(271)129(67-75-154(254)255)216-185(282)159(105(11)21-2)229-180(277)136(86-112-43-30-29-31-44-112)221-172(269)128(66-74-153(252)253)212-169(266)123(47-35-38-78-193)210-164(261)108(14)205-163(260)107(13)206-168(265)125(63-71-150(246)247)211-170(267)126(64-72-151(248)249)213-171(268)127(65-73-152(250)251)214-175(272)133(83-100(3)4)218-176(273)135(87-113-53-57-117(235)58-54-113)220-173(270)130(68-76-155(256)257)217-187(284)162(111(17)234)231-183(280)157(102(7)8)227-182(279)140(92-156(258)259)223-178(275)139(91-142(196)237)225-188(285)161(110(16)233)230-181(278)137(88-114-55-59-118(236)60-56-114)224-186(283)160(109(15)232)226-147(242)97-203-167(264)124(62-70-149(244)245)207-145(240)95-201-165(262)120(195)90-116-94-197-99-204-116/h29-31,33-34,43-46,51-60,85,93-94,99-102,104-105,107-111,120,122-140,157-162,200,232-236H,20-28,32,35-42,47-50,61-84,86-92,95-98,193-195H2,1-19H3,(H2,196,237)(H,197,204)(H,198,238)(H,199,243)(H,201,262)(H,202,263)(H,203,264)(H,205,260)(H,206,265)(H,207,240)(H,208,239)(H,209,241)(H,210,261)(H,211,267)(H,212,266)(H,213,268)(H,214,272)(H,215,281)(H,216,282)(H,217,284)(H,218,273)(H,219,274)(H,220,270)(H,221,269)(H,222,271)(H,223,275)(H,224,283)(H,225,285)(H,226,242)(H,227,279)(H,228,276)(H,229,277)(H,230,278)(H,231,280)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,286,287)(H,288,289)/t104-,105-,107-,108-,109+,110+,111+,120-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,157-,158-,159-,160-,161-,162-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O YPVYJASDXGJUHK-WNJYZPNHSA-N . PDC_00164 "GFZ-xGLP-1 (1g, Lys20-derived conjugates)" Investigative . 3920.298 . C180H264N38O60 1577.4 3917.877498 -8.45336 278 52 54 140 "InChI=1S/C180H264N38O60/c1-20-93(10)146(172(267)202-111(38-27-30-68-181)154(249)189-85-134(227)195-120(177(272)273)40-29-32-70-186-132(225)59-51-121(178(274)275)196-136(229)87-278-179(276)180(18,19)67-33-71-277-130-74-92(9)41-42-95(130)12)215-167(262)123(73-90(5)6)206-165(260)127(78-104-82-187-110-37-26-25-36-108(104)110)209-162(257)118(57-65-142(240)241)203-173(268)147(94(11)21-2)216-168(263)125(75-101-34-23-22-24-35-101)208-160(255)117(56-64-141(238)239)199-157(252)112(39-28-31-69-182)197-152(247)97(14)192-151(246)96(13)193-156(251)114(53-61-138(232)233)198-158(253)115(54-62-139(234)235)200-159(254)116(55-63-140(236)237)201-163(258)122(72-89(3)4)205-164(259)124(76-102-43-47-106(222)48-44-102)207-161(256)119(58-66-143(242)243)204-175(270)150(100(17)221)218-171(266)145(91(7)8)214-170(265)129(81-144(244)245)210-166(261)128(80-131(184)224)212-176(271)149(99(16)220)217-169(264)126(77-103-45-49-107(223)50-46-103)211-174(269)148(98(15)219)213-135(228)86-190-155(250)113(52-60-137(230)231)194-133(226)84-188-153(248)109(183)79-105-83-185-88-191-105/h22-26,34-37,41-50,74,82-83,88-91,93-94,96-100,109,111-129,145-150,187,219-223H,20-21,27-33,38-40,51-73,75-81,84-87,181-183H2,1-19H3,(H2,184,224)(H,185,191)(H,186,225)(H,188,248)(H,189,249)(H,190,250)(H,192,246)(H,193,251)(H,194,226)(H,195,227)(H,196,229)(H,197,247)(H,198,253)(H,199,252)(H,200,254)(H,201,258)(H,202,267)(H,203,268)(H,204,270)(H,205,259)(H,206,260)(H,207,256)(H,208,255)(H,209,257)(H,210,261)(H,211,269)(H,212,271)(H,213,228)(H,214,265)(H,215,262)(H,216,263)(H,217,264)(H,218,266)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,272,273)(H,274,275)/t93-,94-,96-,97-,98+,99+,100+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,145-,146-,147-,148-,149-,150-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)NCC(=O)NC(CCCCNC(=O)CCC(NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)O)C(C)CC)C(C)CC VEHMNEUXEJZYLD-PCCJHLIXSA-N . PDC_00165 "GFZ-xGLP-1 (1h, Lys20-derived conjugates)" Investigative . 4033.458 . C186H275N39O61 1606.5 4030.961562 -7.77676 286 53 55 145 "InChI=1S/C186H275N39O61/c1-20-98(10)152(178(275)209-116(41-29-32-72-187)160(257)196-90-140(235)203-125(183(280)281)43-31-35-75-192-137(232)63-55-126(184(282)283)202-138(233)44-26-23-34-74-193-142(237)92-286-185(284)186(18,19)71-36-76-285-135-79-97(9)45-46-100(135)12)222-173(270)128(78-95(5)6)213-171(268)132(83-109-87-194-115-40-28-27-39-113(109)115)216-168(265)123(61-69-148(248)249)210-179(276)153(99(11)21-2)223-174(271)130(80-106-37-24-22-25-38-106)215-166(263)122(60-68-147(246)247)206-163(260)117(42-30-33-73-188)204-158(255)102(14)199-157(254)101(13)200-162(259)119(57-65-144(240)241)205-164(261)120(58-66-145(242)243)207-165(262)121(59-67-146(244)245)208-169(266)127(77-94(3)4)212-170(267)129(81-107-47-51-111(229)52-48-107)214-167(264)124(62-70-149(250)251)211-181(278)156(105(17)228)225-177(274)151(96(7)8)221-176(273)134(86-150(252)253)217-172(269)133(85-136(190)231)219-182(279)155(104(16)227)224-175(272)131(82-108-49-53-112(230)54-50-108)218-180(277)154(103(15)226)220-141(236)91-197-161(258)118(56-64-143(238)239)201-139(234)89-195-159(256)114(189)84-110-88-191-93-198-110/h22,24-25,27-28,37-40,45-54,79,87-88,93-96,98-99,101-105,114,116-134,151-156,194,226-230H,20-21,23,26,29-36,41-44,55-78,80-86,89-92,187-189H2,1-19H3,(H2,190,231)(H,191,198)(H,192,232)(H,193,237)(H,195,256)(H,196,257)(H,197,258)(H,199,254)(H,200,259)(H,201,234)(H,202,233)(H,203,235)(H,204,255)(H,205,261)(H,206,260)(H,207,262)(H,208,266)(H,209,275)(H,210,276)(H,211,278)(H,212,267)(H,213,268)(H,214,264)(H,215,263)(H,216,265)(H,217,269)(H,218,277)(H,219,279)(H,220,236)(H,221,273)(H,222,270)(H,223,271)(H,224,272)(H,225,274)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,280,281)(H,282,283)/t98-,99-,101-,102-,103+,104+,105+,114-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,151-,152-,153-,154-,155-,156-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)O)C(C)CC)C(C)CC ADLNIKUWWSNJKV-VTSAFIPYSA-N . PDC_00166 "GFZ-xGLP-1 (1i, Lys20-derived conjugates)" Investigative . 4117.62 . C192H287N39O61 1606.5 4115.055462 -5.43616 292 53 55 151 "InChI=1S/C192H287N39O61/c1-20-104(10)158(184(281)215-122(47-35-38-78-193)166(263)202-96-146(241)209-131(189(286)287)49-37-41-81-198-143(238)69-61-132(190(288)289)208-144(239)50-32-27-25-23-22-24-26-28-40-80-199-148(243)98-292-191(290)192(18,19)77-42-82-291-141-85-103(9)51-52-106(141)12)228-179(276)134(84-101(5)6)219-177(274)138(89-115-93-200-121-46-34-33-45-119(115)121)222-174(271)129(67-75-154(254)255)216-185(282)159(105(11)21-2)229-180(277)136(86-112-43-30-29-31-44-112)221-172(269)128(66-74-153(252)253)212-169(266)123(48-36-39-79-194)210-164(261)108(14)205-163(260)107(13)206-168(265)125(63-71-150(246)247)211-170(267)126(64-72-151(248)249)213-171(268)127(65-73-152(250)251)214-175(272)133(83-100(3)4)218-176(273)135(87-113-53-57-117(235)58-54-113)220-173(270)130(68-76-155(256)257)217-187(284)162(111(17)234)231-183(280)157(102(7)8)227-182(279)140(92-156(258)259)223-178(275)139(91-142(196)237)225-188(285)161(110(16)233)230-181(278)137(88-114-55-59-118(236)60-56-114)224-186(283)160(109(15)232)226-147(242)97-203-167(264)124(62-70-149(244)245)207-145(240)95-201-165(262)120(195)90-116-94-197-99-204-116/h29-31,33-34,43-46,51-60,85,93-94,99-102,104-105,107-111,120,122-140,157-162,200,232-236H,20-28,32,35-42,47-50,61-84,86-92,95-98,193-195H2,1-19H3,(H2,196,237)(H,197,204)(H,198,238)(H,199,243)(H,201,262)(H,202,263)(H,203,264)(H,205,260)(H,206,265)(H,207,240)(H,208,239)(H,209,241)(H,210,261)(H,211,267)(H,212,266)(H,213,268)(H,214,272)(H,215,281)(H,216,282)(H,217,284)(H,218,273)(H,219,274)(H,220,270)(H,221,269)(H,222,271)(H,223,275)(H,224,283)(H,225,285)(H,226,242)(H,227,279)(H,228,276)(H,229,277)(H,230,278)(H,231,280)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,286,287)(H,288,289)/t104-,105-,107-,108-,109+,110+,111+,120-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,157-,158-,159-,160-,161-,162-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)O)C(C)CC)C(C)CC RZSXSCSLQQKEAM-WNJYZPNHSA-N . PDC_00167 "GFZ-xGLP-1 (2a, Lys20-derived conjugates)" Investigative . 4811.291 . C220H326N48O73 1893.93 4808.32728 -13.76056 341 61 67 164 "InChI=1S/C220H326N48O73/c1-21-115(10)178(208(326)245-134(46-30-33-81-221)186(304)230-104-166(282)238-143(48-31-34-82-222)214(332)265-85-37-49-156(265)205(323)257-154(107-270)204(322)256-153(106-269)188(306)232-102-164(280)234-120(15)213(331)267-87-39-51-158(267)216(334)268-88-40-52-159(268)215(333)266-86-38-50-157(266)206(324)258-155(108-271)218(337)338)261-200(318)146(91-112(5)6)249-198(316)150(96-127-100-228-133-45-29-28-44-131(127)133)252-195(313)141(70-78-174(295)296)246-209(327)179(116(11)22-2)262-201(319)148(93-124-42-25-23-26-43-124)251-193(311)140(69-77-173(293)294)242-190(308)135(47-32-36-84-226-162(278)72-64-144(217(335)336)239-163(279)53-27-24-35-83-227-168(284)109-341-219(339)220(19,20)80-41-89-340-160-92-114(9)54-55-117(160)12)240-184(302)119(14)235-183(301)118(13)236-189(307)137(66-74-170(287)288)241-191(309)138(67-75-171(289)290)243-192(310)139(68-76-172(291)292)244-196(314)145(90-111(3)4)248-197(315)147(94-125-56-60-129(275)61-57-125)250-194(312)142(71-79-175(297)298)247-211(329)182(123(18)274)264-207(325)177(113(7)8)260-203(321)152(99-176(299)300)253-199(317)151(98-161(224)277)255-212(330)181(122(17)273)263-202(320)149(95-126-58-62-130(276)63-59-126)254-210(328)180(121(16)272)259-167(283)105-231-187(305)136(65-73-169(285)286)237-165(281)103-229-185(303)132(223)97-128-101-225-110-233-128/h23,25-26,28-29,42-45,54-63,92,100-101,110-113,115-116,118-123,132,134-159,177-182,228,269-276H,21-22,24,27,30-41,46-53,64-91,93-99,102-109,221-223H2,1-20H3,(H2,224,277)(H,225,233)(H,226,278)(H,227,284)(H,229,303)(H,230,304)(H,231,305)(H,232,306)(H,234,280)(H,235,301)(H,236,307)(H,237,281)(H,238,282)(H,239,279)(H,240,302)(H,241,309)(H,242,308)(H,243,310)(H,244,314)(H,245,326)(H,246,327)(H,247,329)(H,248,315)(H,249,316)(H,250,312)(H,251,311)(H,252,313)(H,253,317)(H,254,328)(H,255,330)(H,256,322)(H,257,323)(H,258,324)(H,259,283)(H,260,321)(H,261,318)(H,262,319)(H,263,320)(H,264,325)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,335,336)(H,337,338)/t115-,116-,118-,119-,120-,121+,122+,123+,132-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144?,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,177-,178-,179-,180-,181-,182-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O[H])C(C)C [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)O)C(C)CC)C(C)CC)C(C)O[H])C(C)C NSRUZPQBQJOKTO-YLZOXDEQSA-N . PDC_00168 "GFZ-xGLP-1 (2b, Lys20-derived conjugates)" Investigative . 5483.224 . C251H391N59O78 2204.34 5479.844294 -16.06876 388 73 78 206 "InChI=1S/C251H391N59O78/c1-21-136(10)204(240(374)287-155(57-30-39-97-252)212(346)267-125-192(324)275-169(64-36-45-103-258)246(380)308-107-49-66-183(308)237(371)301-182(129-313)236(370)299-180(127-311)214(348)269-123-190(322)271-141(15)245(379)310-109-51-68-185(310)247(381)309-108-50-67-184(309)238(372)300-181(128-312)235(369)282-160(61-34-43-101-256)220(354)280-158(59-32-41-99-254)218(352)278-157(58-31-40-98-253)217(351)279-159(60-33-42-100-255)219(353)281-161(62-35-44-102-257)221(355)290-170(248(382)383)65-37-46-104-259)304-231(365)173(112-133(5)6)292-229(363)177(117-148-121-265-154-56-29-28-55-152(148)154)295-226(360)167(86-94-200(337)338)288-241(375)205(137(11)22-2)305-232(366)175(114-145-53-25-23-26-54-145)294-224(358)166(85-93-199(335)336)284-216(350)156(63-38-48-106-263-188(320)88-80-171(249(384)385)276-189(321)69-27-24-47-105-264-194(326)130-388-250(386)251(19,20)96-52-110-387-186-113-135(9)70-71-138(186)12)277-210(344)140(14)272-209(343)139(13)273-215(349)163(82-90-196(329)330)283-222(356)164(83-91-197(331)332)285-223(357)165(84-92-198(333)334)286-227(361)172(111-132(3)4)291-228(362)174(115-146-72-76-150(317)77-73-146)293-225(359)168(87-95-201(339)340)289-243(377)208(144(18)316)307-239(373)203(134(7)8)303-234(368)179(120-202(341)342)296-230(364)178(119-187(261)319)298-244(378)207(143(17)315)306-233(367)176(116-147-74-78-151(318)79-75-147)297-242(376)206(142(16)314)302-193(325)126-268-213(347)162(81-89-195(327)328)274-191(323)124-266-211(345)153(260)118-149-122-262-131-270-149/h23,25-26,28-29,53-56,70-79,113,121-122,131-134,136-137,139-144,153,155-185,203-208,265,311-318H,21-22,24,27,30-52,57-69,80-112,114-120,123-130,252-260H2,1-20H3,(H2,261,319)(H,262,270)(H,263,320)(H,264,326)(H,266,345)(H,267,346)(H,268,347)(H,269,348)(H,271,322)(H,272,343)(H,273,349)(H,274,323)(H,275,324)(H,276,321)(H,277,344)(H,278,352)(H,279,351)(H,280,354)(H,281,353)(H,282,369)(H,283,356)(H,284,350)(H,285,357)(H,286,361)(H,287,374)(H,288,375)(H,289,377)(H,290,355)(H,291,362)(H,292,363)(H,293,359)(H,294,358)(H,295,360)(H,296,364)(H,297,376)(H,298,378)(H,299,370)(H,300,372)(H,301,371)(H,302,325)(H,303,368)(H,304,365)(H,305,366)(H,306,367)(H,307,373)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,382,383)(H,384,385)/t136-,137-,139-,140-,141-,142+,143+,144+,153-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171?,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,203-,204-,205-,206-,207-,208-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN[H])NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(CCCCN)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)CNC(=O)C(CO[H])NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(CCCCN[H])NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O LCBVRBBLYFYDFF-JYGWOWHHSA-N . PDC_00169 "GFZ-xGLP-1 (2c, Lys20-derived conjugates)" Investigative . 4895.453 . C226H338N48O73 1893.93 4892.42118 -11.41996 347 61 67 170 "InChI=1S/C226H338N48O73/c1-21-121(10)184(214(332)251-140(52-36-39-87-227)192(310)236-110-172(288)244-149(54-37-40-88-228)220(338)271-91-43-55-162(271)211(329)263-160(113-276)210(328)262-159(112-275)194(312)238-108-170(286)240-126(15)219(337)273-93-45-57-164(273)222(340)274-94-46-58-165(274)221(339)272-92-44-56-163(272)212(330)264-161(114-277)224(343)344)267-206(324)152(97-118(5)6)255-204(322)156(102-133-106-234-139-51-35-34-50-137(133)139)258-201(319)147(76-84-180(301)302)252-215(333)185(122(11)22-2)268-207(325)154(99-130-48-31-30-32-49-130)257-199(317)146(75-83-179(299)300)248-196(314)141(53-38-42-90-232-168(284)78-70-150(223(341)342)245-169(285)59-33-28-26-24-23-25-27-29-41-89-233-174(290)115-347-225(345)226(19,20)86-47-95-346-166-98-120(9)60-61-123(166)12)246-190(308)125(14)241-189(307)124(13)242-195(313)143(72-80-176(293)294)247-197(315)144(73-81-177(295)296)249-198(316)145(74-82-178(297)298)250-202(320)151(96-117(3)4)254-203(321)153(100-131-62-66-135(281)67-63-131)256-200(318)148(77-85-181(303)304)253-217(335)188(129(18)280)270-213(331)183(119(7)8)266-209(327)158(105-182(305)306)259-205(323)157(104-167(230)283)261-218(336)187(128(17)279)269-208(326)155(101-132-64-68-136(282)69-65-132)260-216(334)186(127(16)278)265-173(289)111-237-193(311)142(71-79-175(291)292)243-171(287)109-235-191(309)138(229)103-134-107-231-116-239-134/h30-32,34-35,48-51,60-69,98,106-107,116-119,121-122,124-129,138,140-165,183-188,234,275-282H,21-29,33,36-47,52-59,70-97,99-105,108-115,227-229H2,1-20H3,(H2,230,283)(H,231,239)(H,232,284)(H,233,290)(H,235,309)(H,236,310)(H,237,311)(H,238,312)(H,240,286)(H,241,307)(H,242,313)(H,243,287)(H,244,288)(H,245,285)(H,246,308)(H,247,315)(H,248,314)(H,249,316)(H,250,320)(H,251,332)(H,252,333)(H,253,335)(H,254,321)(H,255,322)(H,256,318)(H,257,317)(H,258,319)(H,259,323)(H,260,334)(H,261,336)(H,262,328)(H,263,329)(H,264,330)(H,265,289)(H,266,327)(H,267,324)(H,268,325)(H,269,326)(H,270,331)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,341,342)(H,343,344)/t121-,122-,124-,125-,126-,127+,128+,129+,138-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,183-,184-,185-,186-,187-,188-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O[H])C(C)C [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)O)C(C)CC)C(C)CC)C(C)O[H])C(C)C UBNZRHNEKWFEDP-IHOUEPBTSA-N . PDC_00170 "GFZ-xGLP-1 (2d, Lys20-derived conjugates)" Investigative . 5567.386 . C257H403N59O78 2204.34 5563.938194 -13.72816 394 73 78 212 "InChI=1S/C257H403N59O78/c1-21-142(10)210(246(380)293-161(63-36-45-103-258)218(352)273-131-198(330)281-175(70-42-51-109-264)252(386)314-113-55-72-189(314)243(377)307-188(135-319)242(376)305-186(133-317)220(354)275-129-196(328)277-147(15)251(385)316-115-57-74-191(316)253(387)315-114-56-73-190(315)244(378)306-187(134-318)241(375)288-166(67-40-49-107-262)226(360)286-164(65-38-47-105-260)224(358)284-163(64-37-46-104-259)223(357)285-165(66-39-48-106-261)225(359)287-167(68-41-50-108-263)227(361)296-176(254(388)389)71-43-52-110-265)310-237(371)179(118-139(5)6)298-235(369)183(123-154-127-271-160-62-35-34-61-158(154)160)301-232(366)173(92-100-206(343)344)294-247(381)211(143(11)22-2)311-238(372)181(120-151-59-31-30-32-60-151)300-230(364)172(91-99-205(341)342)290-222(356)162(69-44-54-112-269-194(326)94-86-177(255(390)391)282-195(327)75-33-28-26-24-23-25-27-29-53-111-270-200(332)136-394-256(392)257(19,20)102-58-116-393-192-119-141(9)76-77-144(192)12)283-216(350)146(14)278-215(349)145(13)279-221(355)169(88-96-202(335)336)289-228(362)170(89-97-203(337)338)291-229(363)171(90-98-204(339)340)292-233(367)178(117-138(3)4)297-234(368)180(121-152-78-82-156(323)83-79-152)299-231(365)174(93-101-207(345)346)295-249(383)214(150(18)322)313-245(379)209(140(7)8)309-240(374)185(126-208(347)348)302-236(370)184(125-193(267)325)304-250(384)213(149(17)321)312-239(373)182(122-153-80-84-157(324)85-81-153)303-248(382)212(148(16)320)308-199(331)132-274-219(353)168(87-95-201(333)334)280-197(329)130-272-217(351)159(266)124-155-128-268-137-276-155/h30-32,34-35,59-62,76-85,119,127-128,137-140,142-143,145-150,159,161-191,209-214,271,317-324H,21-29,33,36-58,63-75,86-118,120-126,129-136,258-266H2,1-20H3,(H2,267,325)(H,268,276)(H,269,326)(H,270,332)(H,272,351)(H,273,352)(H,274,353)(H,275,354)(H,277,328)(H,278,349)(H,279,355)(H,280,329)(H,281,330)(H,282,327)(H,283,350)(H,284,358)(H,285,357)(H,286,360)(H,287,359)(H,288,375)(H,289,362)(H,290,356)(H,291,363)(H,292,367)(H,293,380)(H,294,381)(H,295,383)(H,296,361)(H,297,368)(H,298,369)(H,299,365)(H,300,364)(H,301,366)(H,302,370)(H,303,382)(H,304,384)(H,305,376)(H,306,378)(H,307,377)(H,308,331)(H,309,374)(H,310,371)(H,311,372)(H,312,373)(H,313,379)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,388,389)(H,390,391)/t142-,143-,145-,146-,147-,148+,149+,150+,159-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,209-,210-,211-,212-,213-,214-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN[H])NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(CCCCN)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)CNC(=O)C(CO[H])NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(CCCCN[H])NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O UZSCWNZFWHPKIK-DSGDZLASSA-N . PDC_00171 "GFZ-xGLP-1 (3a, Lys20-derived conjugates)" Investigative . 5229.825 . C243H360N50O78 1987.66 5226.574052 -10.94382 371 63 72 179 "InChI=1S/C243H360N50O78/c1-25-131(11)198(229(353)270-152(53-34-38-92-244)207(331)254-118-185(307)263-161(56-35-39-93-245)235(359)290-97-43-57-174(290)226(350)282-172(121-295)225(349)281-171(120-294)209(333)256-116-183(305)258-137(17)234(358)292-99-45-59-176(292)237(361)293-100-46-60-177(293)236(360)291-98-44-58-175(291)227(351)283-173(122-296)239(364)365)286-221(345)164(104-127(5)6)274-219(343)168(110-144-114-252-150-52-33-32-51-148(144)150)277-216(340)159(80-88-194(321)322)271-230(354)199(132(12)26-2)287-222(346)166(107-141-49-29-27-30-50-141)276-214(338)158(79-87-193(319)320)267-211(335)153(55-37-41-94-249-181(303)82-74-162(238(362)363)264-182(304)61-31-28-40-96-251-206(330)151(262-188(310)124-371-241(367)243(23,24)91-48-102-369-179-106-130(10)63-65-134(179)14)54-36-42-95-250-187(309)123-370-240(366)242(21,22)90-47-101-368-178-105-129(9)62-64-133(178)13)265-204(328)136(16)259-203(327)135(15)260-210(334)155(76-84-190(313)314)266-212(336)156(77-85-191(315)316)268-213(337)157(78-86-192(317)318)269-217(341)163(103-126(3)4)273-218(342)165(108-142-66-70-146(300)71-67-142)275-215(339)160(81-89-195(323)324)272-232(356)202(140(20)299)289-228(352)197(128(7)8)285-224(348)170(113-196(325)326)278-220(344)169(112-180(247)302)280-233(357)201(139(19)298)288-223(347)167(109-143-68-72-147(301)73-69-143)279-231(355)200(138(18)297)284-186(308)119-255-208(332)154(75-83-189(311)312)261-184(306)117-253-205(329)149(246)111-145-115-248-125-257-145/h27,29-30,32-33,49-52,62-73,105-106,114-115,125-128,131-132,135-140,149,151-177,197-202,252,294-301H,25-26,28,31,34-48,53-61,74-104,107-113,116-124,244-246H2,1-24H3,(H2,247,302)(H,248,257)(H,249,303)(H,250,309)(H,251,330)(H,253,329)(H,254,331)(H,255,332)(H,256,333)(H,258,305)(H,259,327)(H,260,334)(H,261,306)(H,262,310)(H,263,307)(H,264,304)(H,265,328)(H,266,336)(H,267,335)(H,268,337)(H,269,341)(H,270,353)(H,271,354)(H,272,356)(H,273,342)(H,274,343)(H,275,339)(H,276,338)(H,277,340)(H,278,344)(H,279,355)(H,280,357)(H,281,349)(H,282,350)(H,283,351)(H,284,308)(H,285,348)(H,286,345)(H,287,346)(H,288,347)(H,289,352)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,362,363)(H,364,365)/t131-,132-,135-,136-,137-,138+,139+,140+,149-,151?,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,197-,198-,199-,200-,201-,202-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O[H])C(C)C [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)O)C(C)CC)C(C)CC)C(C)O[H])C(C)C PPLYGYMERPIDBJ-KDFNWPJISA-N . PDC_00172 "GFZ-xGLP-1 (3b, Lys20-derived conjugates)" Investigative . 5313.987 . C249H372N50O78 1987.66 5310.667952 -8.60322 377 63 72 185 "InChI=1S/C249H372N50O78/c1-25-137(11)204(235(359)276-158(59-40-44-98-250)213(337)260-124-191(313)269-167(62-41-45-99-251)241(365)296-103-49-63-180(296)232(356)288-178(127-301)231(355)287-177(126-300)215(339)262-122-189(311)264-143(17)240(364)298-105-51-65-182(298)243(367)299-106-52-66-183(299)242(366)297-104-50-64-181(297)233(357)289-179(128-302)245(370)371)292-227(351)170(110-133(5)6)280-225(349)174(116-150-120-258-156-58-39-38-57-154(150)156)283-222(346)165(86-94-200(327)328)277-236(360)205(138(12)26-2)293-228(352)172(113-147-55-35-34-36-56-147)282-220(344)164(85-93-199(325)326)273-217(341)159(61-43-47-100-255-187(309)88-80-168(244(368)369)270-188(310)67-37-32-30-28-27-29-31-33-46-102-257-212(336)157(268-194(316)130-377-247(373)249(23,24)97-54-108-375-185-112-136(10)69-71-140(185)14)60-42-48-101-256-193(315)129-376-246(372)248(21,22)96-53-107-374-184-111-135(9)68-70-139(184)13)271-210(334)142(16)265-209(333)141(15)266-216(340)161(82-90-196(319)320)272-218(342)162(83-91-197(321)322)274-219(343)163(84-92-198(323)324)275-223(347)169(109-132(3)4)279-224(348)171(114-148-72-76-152(306)77-73-148)281-221(345)166(87-95-201(329)330)278-238(362)208(146(20)305)295-234(358)203(134(7)8)291-230(354)176(119-202(331)332)284-226(350)175(118-186(253)308)286-239(363)207(145(19)304)294-229(353)173(115-149-74-78-153(307)79-75-149)285-237(361)206(144(18)303)290-192(314)125-261-214(338)160(81-89-195(317)318)267-190(312)123-259-211(335)155(252)117-151-121-254-131-263-151/h34-36,38-39,55-58,68-79,111-112,120-121,131-134,137-138,141-146,155,157-183,203-208,258,300-307H,25-33,37,40-54,59-67,80-110,113-119,122-130,250-252H2,1-24H3,(H2,253,308)(H,254,263)(H,255,309)(H,256,315)(H,257,336)(H,259,335)(H,260,337)(H,261,338)(H,262,339)(H,264,311)(H,265,333)(H,266,340)(H,267,312)(H,268,316)(H,269,313)(H,270,310)(H,271,334)(H,272,342)(H,273,341)(H,274,343)(H,275,347)(H,276,359)(H,277,360)(H,278,362)(H,279,348)(H,280,349)(H,281,345)(H,282,344)(H,283,346)(H,284,350)(H,285,361)(H,286,363)(H,287,355)(H,288,356)(H,289,357)(H,290,314)(H,291,354)(H,292,351)(H,293,352)(H,294,353)(H,295,358)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,368,369)(H,370,371)/t137-,138-,141-,142-,143-,144+,145+,146+,155-,157?,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,203-,204-,205-,206-,207-,208-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O[H])C(C)C [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCNC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)O)C(C)CC)C(C)CC)C(C)O[H])C(C)C HEEGYORIMSIPGZ-JDFILYROSA-N . PDC_00173 "GFZ-xGLP-1 (3c, Lys20-derived conjugates)" Investigative . 5901.758 . C274H425N61O83 2298.07 5898.091066 -13.25202 418 75 83 221 "InChI=1S/C274H425N61O83/c1-25-152(11)224(261(401)312-173(64-34-44-108-275)233(373)291-139-211(349)300-187(72-40-50-114-281)267(407)333-119-55-74-201(333)258(398)326-200(143-338)257(397)324-198(141-336)235(375)293-137-209(347)295-158(17)266(406)335-121-57-76-203(335)268(408)334-120-56-75-202(334)259(399)325-199(142-337)256(396)307-178(68-38-48-112-279)241(381)305-176(66-36-46-110-277)239(379)303-175(65-35-45-109-276)238(378)304-177(67-37-47-111-278)240(380)306-179(69-39-49-113-280)242(382)315-188(269(409)410)73-41-51-115-282)329-252(392)191(125-148(5)6)317-250(390)195(131-165-135-289-171-63-33-32-62-169(165)171)320-247(387)185(96-104-220(363)364)313-262(402)225(153(12)26-2)330-253(393)193(128-162-60-29-27-30-61-162)319-245(385)184(95-103-219(361)362)309-237(377)174(71-43-53-116-286-207(345)98-90-189(270(411)412)301-208(346)77-31-28-52-118-288-232(372)172(299-214(352)145-418-272(414)274(23,24)107-59-123-416-205-127-151(10)79-81-155(205)14)70-42-54-117-287-213(351)144-417-271(413)273(21,22)106-58-122-415-204-126-150(9)78-80-154(204)13)302-230(370)157(16)296-229(369)156(15)297-236(376)181(92-100-216(355)356)308-243(383)182(93-101-217(357)358)310-244(384)183(94-102-218(359)360)311-248(388)190(124-147(3)4)316-249(389)192(129-163-82-86-167(342)87-83-163)318-246(386)186(97-105-221(365)366)314-264(404)228(161(20)341)332-260(400)223(149(7)8)328-255(395)197(134-222(367)368)321-251(391)196(133-206(284)344)323-265(405)227(160(19)340)331-254(394)194(130-164-84-88-168(343)89-85-164)322-263(403)226(159(18)339)327-212(350)140-292-234(374)180(91-99-215(353)354)298-210(348)138-290-231(371)170(283)132-166-136-285-146-294-166/h27,29-30,32-33,60-63,78-89,126-127,135-136,146-149,152-153,156-161,170,172-203,223-228,289,336-343H,25-26,28,31,34-59,64-77,90-125,128-134,137-145,275-283H2,1-24H3,(H2,284,344)(H,285,294)(H,286,345)(H,287,351)(H,288,372)(H,290,371)(H,291,373)(H,292,374)(H,293,375)(H,295,347)(H,296,369)(H,297,376)(H,298,348)(H,299,352)(H,300,349)(H,301,346)(H,302,370)(H,303,379)(H,304,378)(H,305,381)(H,306,380)(H,307,396)(H,308,383)(H,309,377)(H,310,384)(H,311,388)(H,312,401)(H,313,402)(H,314,404)(H,315,382)(H,316,389)(H,317,390)(H,318,386)(H,319,385)(H,320,387)(H,321,391)(H,322,403)(H,323,405)(H,324,397)(H,325,399)(H,326,398)(H,327,350)(H,328,395)(H,329,392)(H,330,393)(H,331,394)(H,332,400)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,409,410)(H,411,412)/t152-,153-,156-,157-,158-,159+,160+,161+,170-,172?,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,223-,224-,225-,226-,227-,228-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN[H])NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(CCCCN)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)CNC(=O)C(CO[H])NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(CCCCN[H])NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O XANSTVSEPGHQAK-FRADMALXSA-N . PDC_00174 "GFZ-xGLP-1 (3d, Lys20-derived conjugates)" Investigative . 5985.92 . C280H437N61O83 2298.07 5982.184966 -10.91142 424 75 83 227 "InChI=1S/C280H437N61O83/c1-25-158(11)230(267(407)318-179(70-40-50-114-281)239(379)297-145-217(355)306-193(78-46-56-120-287)273(413)339-125-61-80-207(339)264(404)332-206(149-344)263(403)330-204(147-342)241(381)299-143-215(353)301-164(17)272(412)341-127-63-82-209(341)274(414)340-126-62-81-208(340)265(405)331-205(148-343)262(402)313-184(74-44-54-118-285)247(387)311-182(72-42-52-116-283)245(385)309-181(71-41-51-115-282)244(384)310-183(73-43-53-117-284)246(386)312-185(75-45-55-119-286)248(388)321-194(275(415)416)79-47-57-121-288)335-258(398)197(131-154(5)6)323-256(396)201(137-171-141-295-177-69-39-38-68-175(171)177)326-253(393)191(102-110-226(369)370)319-268(408)231(159(12)26-2)336-259(399)199(134-168-66-35-34-36-67-168)325-251(391)190(101-109-225(367)368)315-243(383)180(77-49-59-122-292-213(351)104-96-195(276(417)418)307-214(352)83-37-32-30-28-27-29-31-33-58-124-294-238(378)178(305-220(358)151-424-278(420)280(23,24)113-65-129-422-211-133-157(10)85-87-161(211)14)76-48-60-123-293-219(357)150-423-277(419)279(21,22)112-64-128-421-210-132-156(9)84-86-160(210)13)308-236(376)163(16)302-235(375)162(15)303-242(382)187(98-106-222(361)362)314-249(389)188(99-107-223(363)364)316-250(390)189(100-108-224(365)366)317-254(394)196(130-153(3)4)322-255(395)198(135-169-88-92-173(348)93-89-169)324-252(392)192(103-111-227(371)372)320-270(410)234(167(20)347)338-266(406)229(155(7)8)334-261(401)203(140-228(373)374)327-257(397)202(139-212(290)350)329-271(411)233(166(19)346)337-260(400)200(136-170-90-94-174(349)95-91-170)328-269(409)232(165(18)345)333-218(356)146-298-240(380)186(97-105-221(359)360)304-216(354)144-296-237(377)176(289)138-172-142-291-152-300-172/h34-36,38-39,66-69,84-95,132-133,141-142,152-155,158-159,162-167,176,178-209,229-234,295,342-349H,25-33,37,40-65,70-83,96-131,134-140,143-151,281-289H2,1-24H3,(H2,290,350)(H,291,300)(H,292,351)(H,293,357)(H,294,378)(H,296,377)(H,297,379)(H,298,380)(H,299,381)(H,301,353)(H,302,375)(H,303,382)(H,304,354)(H,305,358)(H,306,355)(H,307,352)(H,308,376)(H,309,385)(H,310,384)(H,311,387)(H,312,386)(H,313,402)(H,314,389)(H,315,383)(H,316,390)(H,317,394)(H,318,407)(H,319,408)(H,320,410)(H,321,388)(H,322,395)(H,323,396)(H,324,392)(H,325,391)(H,326,393)(H,327,397)(H,328,409)(H,329,411)(H,330,403)(H,331,405)(H,332,404)(H,333,356)(H,334,401)(H,335,398)(H,336,399)(H,337,400)(H,338,406)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,371,372)(H,373,374)(H,415,416)(H,417,418)/t158-,159-,162-,163-,164-,165+,166+,167+,176-,178?,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,229-,230-,231-,232-,233-,234-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN[H])NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(CCCCN)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)CNC(=O)C(CO[H])NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(CCCCN[H])NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCNC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(C)CC)C(C)CC)C(=O)O IHHOMHWFYFIXIH-LRWOVOAHSA-N . PDC_00175 Glypican-3-targeting peptide-chlorin e6 conjugates 8a Investigative . 2271.585 . C114H143N21O27S 738.18 2270.018299 6.30744 163 24 27 62 "InChI=1S/C114H143N21O27S/c1-15-68-58(7)79-47-81-60(9)70(31-36-97(146)161-12)101(124-81)73(46-98(147)162-13)102-99(61(10)82(125-102)49-84-69(16-2)59(8)80(122-84)48-83(68)121-79)112(157)116-38-21-26-92(138)123-90(50-96(144)145)111(156)130-86(42-63-27-29-67(137)30-28-63)108(153)126-76(32-34-94(140)141)104(149)127-78(37-39-163-14)106(151)133-89(45-66-53-115-55-120-66)110(155)129-85(40-56(3)4)107(152)132-88(44-65-52-118-75-25-20-18-23-72(65)75)109(154)131-87(43-64-51-117-74-24-19-17-22-71(64)74)103(148)119-54-93(139)135-100(62(11)136)113(158)128-77(33-35-95(142)143)105(150)134-91(114(159)160)41-57(5)6/h15,17-20,22-25,27-30,47-49,51-53,55-57,60,62,70,76-78,85-91,100,117-118,121,125,136-137H,1,16,21,26,31-46,50,54H2,2-14H3,(H,115,120)(H,116,157)(H,119,148)(H,123,138)(H,126,153)(H,127,149)(H,128,158)(H,129,155)(H,130,156)(H,131,154)(H,132,152)(H,133,151)(H,134,150)(H,135,139)(H,140,141)(H,142,143)(H,144,145)(H,159,160)/b79-47-,80-48-,81-47-,82-49-,83-48-,84-49-,101-73-,102-73-/t60-,62+,70-,76-,77-,78-,85-,86-,87-,88-,89-,90-,91-,100-/m0/s1" [H]Oc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCNC(=O)c2c(C)c3cc4nc(cc5[nH]c(cc6nc(c(CC(=O)OC)c2[nH]3)[C@@H](CCC(=O)OC)[C@@H]6C)c(C)c5C=C)C(C)=C4CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O[H])cc1 [H]Oc1ccc(CC(NC(=O)C(CC(=O)O)NC(=O)CCCNC(=O)c2c(C)c3cc4nc(cc5[nH]c(cc6nc(c(CC(=O)OC)c2[nH]3)C(CCC(=O)OC)C6C)c(C)c5C=C)C(C)=C4CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(C)C)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NCC(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)O[H])cc1 HIENJDVQKXIPMN-QMTHEMNUSA-N . PDC_00176 Glypican-3-targeting peptide-chlorin e6 conjugates 8b Investigative . 2119.411 . C107H139N21O25 700.88 2118.025099 4.79954 153 23 25 57 "InChI=1S/C107H139N21O25/c1-17-63-54(9)72-41-74-56(11)65(29-32-90(137)152-15)94(118-74)68(40-91(138)153-16)95-92(57(12)75(119-95)43-77-64(18-2)55(10)73(116-77)42-76(63)115-72)105(148)109-33-23-28-86(131)117-83(44-89(135)136)103(146)125-82(39-62-47-108-50-113-62)102(145)121-78(34-51(3)4)99(142)114-58(13)96(139)127-85(49-129)104(147)122-79(35-52(5)6)100(143)124-81(38-61-46-111-70-27-22-20-25-67(61)70)101(144)123-80(37-60-45-110-69-26-21-19-24-66(60)69)97(140)112-48-87(132)128-93(59(14)130)106(149)120-71(30-31-88(133)134)98(141)126-84(107(150)151)36-53(7)8/h17,19-22,24-27,41-43,45-47,50-53,56,58-59,65,71,78-85,93,110-111,115,119,129-130H,1,18,23,28-40,44,48-49H2,2-16H3,(H,108,113)(H,109,148)(H,112,140)(H,114,142)(H,117,131)(H,120,149)(H,121,145)(H,122,147)(H,123,144)(H,124,143)(H,125,146)(H,126,141)(H,127,139)(H,128,132)(H,133,134)(H,135,136)(H,150,151)/b72-41-,73-42-,74-41-,75-43-,76-42-,77-43-,94-68-,95-68-/t56-,58-,59+,65-,71-,78-,79-,80-,81-,82-,83-,84-,85-,93-/m0/s1" [H]OC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CC(=O)O)NC(=O)CCCNC(=O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(c(CC(=O)OC)c1[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4C=C)C(C)=C3CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O[H] [H]OCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CC(=O)O)NC(=O)CCCNC(=O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(c(CC(=O)OC)c1[nH]2)C(CCC(=O)OC)C5C)c(C)c4C=C)C(C)=C3CC)C(=O)NC(CC(C)C)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)O[H] NFXIDJAVHBSZPD-UVHXIHLASA-N . PDC_00177 Glypican-3-targeting peptide-chlorin e6 conjugates 8c Investigative . 2317.682 . C112H161N27O27 879.66 2316.205523 -1.55436 166 28 30 69 "InChI=1S/C112H161N27O27/c1-18-66-56(9)73-47-75-58(11)68(35-38-89(149)165-16)96(127-75)69(46-90(150)166-17)97-91(59(12)76(128-97)49-78-67(19-2)57(10)74(125-78)48-77(66)124-73)105(158)119-39-25-30-86(146)126-70(28-23-40-120-111(115)116)98(151)131-79(42-53(3)4)100(153)134-83(50-85(114)145)104(157)137-92(55(7)8)106(159)123-51-87(147)122-52-88(148)136-93(60(13)140)107(160)135-82(45-64-31-33-65(143)34-32-64)102(155)133-81(44-63-26-21-20-22-27-63)101(154)132-80(43-54(5)6)103(156)138-95(62(15)142)109(162)139-94(61(14)141)108(161)129-71(29-24-41-121-112(117)118)99(152)130-72(110(163)164)36-37-84(113)144/h18,20-22,26-27,31-34,47-49,53-55,58,60-62,68,70-72,79-83,92-95,124,128,140-143H,1,19,23-25,28-30,35-46,50-52H2,2-17H3,(H2,113,144)(H2,114,145)(H,119,158)(H,122,147)(H,123,159)(H,126,146)(H,129,161)(H,130,152)(H,131,151)(H,132,154)(H,133,155)(H,134,153)(H,135,160)(H,136,148)(H,137,157)(H,138,156)(H,139,162)(H,163,164)(H4,115,116,120)(H4,117,118,121)/b73-47-,74-48-,75-47-,76-49-,77-48-,78-49-,96-69-,97-69-/t58-,60+,61+,62+,68-,70-,71-,72-,79-,80-,81-,82-,83-,92-,93-,94-,95-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CCCNC(=O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(c(CC(=O)OC)c1[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4C=C)C(C)=C3CC)C(C)C)[C@@H](C)O[H])[C@@H](C)O[H])[C@@H](C)O[H])C(=O)O [H]NC(=O)CCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C([H])(NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)CCCNC(=O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(c(CC(=O)OC)c1[nH]2)C(CCC(=O)OC)C5C)c(C)c4C=C)C(C)=C3CC)C(C)C)C(C)O[H])C(C)O[H])C(C)O[H])C(=O)O LTEHJCSGKWBQAF-UVWRLJFDSA-N . PDC_00178 Glypican-3-targeting peptide-chlorin e6 conjugates 8d Investigative . 2702.207 . C130H197N33O30 1045.02 2700.490412 -2.71296 193 34 36 90 "InChI=1S/C130H197N33O30/c1-18-78-68(9)88-59-90-70(11)80(44-47-104(173)192-16)111(148-90)81(58-105(174)193-17)112-106(71(12)91(149-112)61-93-79(19-2)69(10)89(146-93)60-92(78)145-88)123(185)140-51-31-39-101(170)147-82(34-23-26-48-131)113(175)150-83(35-24-27-49-132)114(176)151-84(36-25-28-50-133)115(177)152-85(37-29-52-141-129(136)137)117(179)155-94(54-65(3)4)118(180)158-98(62-100(135)169)122(184)161-107(67(7)8)124(186)144-63-102(171)143-64-103(172)160-108(72(13)164)125(187)159-97(57-76-40-42-77(167)43-41-76)120(182)157-96(56-75-32-21-20-22-33-75)119(181)156-95(55-66(5)6)121(183)162-110(74(15)166)127(189)163-109(73(14)165)126(188)153-86(38-30-53-142-130(138)139)116(178)154-87(128(190)191)45-46-99(134)168/h18,20-22,32-33,40-43,59-61,65-67,70,72-74,80,82-87,94-98,107-110,145,149,164-167H,1,19,23-31,34-39,44-58,62-64,131-133H2,2-17H3,(H2,134,168)(H2,135,169)(H,140,185)(H,143,171)(H,144,186)(H,147,170)(H,150,175)(H,151,176)(H,152,177)(H,153,188)(H,154,178)(H,155,179)(H,156,181)(H,157,182)(H,158,180)(H,159,187)(H,160,172)(H,161,184)(H,162,183)(H,163,189)(H,190,191)(H4,136,137,141)(H4,138,139,142)/b88-59-,89-60-,90-59-,91-61-,92-60-,93-61-,111-81-,112-81-/t70-,72+,73+,74+,80-,82-,83-,84-,85-,86-,87-,94-,95-,96-,97-,98-,107-,108-,109-,110-/m0/s1" [H]NCCCC[C@H](NC(=O)CCCNC(=O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(c(CC(=O)OC)c1[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4C=C)C(C)=C3CC)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)O)[C@@H](C)O[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C [H]NCCCCC(NC(=O)CCCNC(=O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(c(CC(=O)OC)c1[nH]2)C(CCC(=O)OC)C5C)c(C)c4C=C)C(C)=C3CC)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N[H])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC([H])(C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)O)C(C)O[H])C(C)O[H])C(C)O[H])C(C)C DBQUXUXVHQMROM-ZXJPYFFNSA-N . PDC_00179 "GnRH-III-[2ΔHis, 3D-Tic, 4Lys(Bu), 7D-Trp 8Lys(Dau=Aoa)]" Investigative . 1774.952 . C88H111N17O23 600.67 1773.803873 0.0904 128 18 26 38 "InChI=1S/C88H111N17O23/c1-44-74(111)53(89)34-69(127-44)128-64-37-88(124,36-52-71(64)78(115)73-72(76(52)113)75(112)51-20-15-25-63(125-6)70(51)77(73)114)45(2)103-126-42-67(108)92-28-13-11-23-56(85(122)104-30-16-24-61(104)83(120)94-40-65(90)106)99-80(117)58(31-48-38-93-54-21-10-9-19-50(48)54)100-82(119)60(35-68(109)110)102-81(118)59(33-49-39-91-43-95-49)101-79(116)55(22-12-14-29-96-87(3,4)5)98-84(121)62-32-46-17-7-8-18-47(46)41-105(62)86(123)57-26-27-66(107)97-57/h7-10,15,17-21,25,38-39,43-44,53,55-62,64,69,74,93,96,111,113,115,124H,11-14,16,22-24,26-37,40-42,89H2,1-6H3,(H2,90,106)(H,91,95)(H,92,108)(H,94,120)(H,97,107)(H,98,121)(H,99,117)(H,100,119)(H,101,116)(H,102,118)(H,109,110)/b103-45+/t44-,53-,55-,56-,57-,58+,59-,60-,61-,62+,64-,69?,74+,88-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCNC(C)(C)C)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCNC(C)(C)C)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 MYCGLOKHVHSRGX-KCTRIXJTSA-N . PDC_00180 "GnRH-III-[2ΔHis, 3D-Tic, 4Lys(Bu), 8Lys(Dau=Aoa)]" Investigative . 1774.952 . C88H111N17O23 600.67 1773.803873 0.0904 128 18 26 38 "InChI=1S/C88H111N17O23/c1-44-74(111)53(89)34-69(127-44)128-64-37-88(124,36-52-71(64)78(115)73-72(76(52)113)75(112)51-20-15-25-63(125-6)70(51)77(73)114)45(2)103-126-42-67(108)92-28-13-11-23-56(85(122)104-30-16-24-61(104)83(120)94-40-65(90)106)99-80(117)58(31-48-38-93-54-21-10-9-19-50(48)54)100-82(119)60(35-68(109)110)102-81(118)59(33-49-39-91-43-95-49)101-79(116)55(22-12-14-29-96-87(3,4)5)98-84(121)62-32-46-17-7-8-18-47(46)41-105(62)86(123)57-26-27-66(107)97-57/h7-10,15,17-21,25,38-39,43-44,53,55-62,64,69,74,93,96,111,113,115,124H,11-14,16,22-24,26-37,40-42,89H2,1-6H3,(H2,90,106)(H,91,95)(H,92,108)(H,94,120)(H,97,107)(H,98,121)(H,99,117)(H,100,119)(H,101,116)(H,102,118)(H,109,110)/b103-45+/t44-,53-,55-,56-,57-,58-,59-,60-,61-,62+,64-,69?,74+,88-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCNC(C)(C)C)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCNC(C)(C)C)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 MYCGLOKHVHSRGX-VXHCUBJJSA-N . PDC_00181 "GnRH-III-[2ΔHis, 3D-Tic, 7D-Trp 8Lys(Dau=Aoa)]" Investigative . 1718.844 . C84H103N17O23 614.66 1717.741273 -1.339 124 18 26 37 "InChI=1S/C84H103N17O23/c1-41-71(107)50(86)31-66(123-41)124-61-34-84(120,33-49-68(61)75(111)70-69(73(49)109)72(108)48-17-12-22-60(121-3)67(48)74(70)110)42(2)99-122-39-64(104)89-26-11-9-20-53(82(118)100-27-13-21-58(100)80(116)91-37-62(87)102)95-77(113)55(28-45-35-90-51-18-7-6-16-47(45)51)96-79(115)57(32-65(105)106)98-78(114)56(30-46-36-88-40-92-46)97-76(112)52(19-8-10-25-85)94-81(117)59-29-43-14-4-5-15-44(43)38-101(59)83(119)54-23-24-63(103)93-54/h4-7,12,14-18,22,35-36,40-41,50,52-59,61,66,71,90,107,109,111,120H,8-11,13,19-21,23-34,37-39,85-86H2,1-3H3,(H2,87,102)(H,88,92)(H,89,104)(H,91,116)(H,93,103)(H,94,117)(H,95,113)(H,96,115)(H,97,112)(H,98,114)(H,105,106)/b99-42+/t41-,50-,52-,53-,54-,55+,56-,57-,58-,59+,61-,66?,71+,84-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 XJEXGDZHTNIMGG-ZGHDJDGWSA-N . PDC_00182 "GnRH-III-[2ΔHis, 3D-Tic, 8Lys(Dau=Aoa)]" Investigative . 1718.844 . C84H103N17O23 614.66 1717.741273 -1.339 124 18 26 37 "InChI=1S/C84H103N17O23/c1-41-71(107)50(86)31-66(123-41)124-61-34-84(120,33-49-68(61)75(111)70-69(73(49)109)72(108)48-17-12-22-60(121-3)67(48)74(70)110)42(2)99-122-39-64(104)89-26-11-9-20-53(82(118)100-27-13-21-58(100)80(116)91-37-62(87)102)95-77(113)55(28-45-35-90-51-18-7-6-16-47(45)51)96-79(115)57(32-65(105)106)98-78(114)56(30-46-36-88-40-92-46)97-76(112)52(19-8-10-25-85)94-81(117)59-29-43-14-4-5-15-44(43)38-101(59)83(119)54-23-24-63(103)93-54/h4-7,12,14-18,22,35-36,40-41,50,52-59,61,66,71,90,107,109,111,120H,8-11,13,19-21,23-34,37-39,85-86H2,1-3H3,(H2,87,102)(H,88,92)(H,89,104)(H,91,116)(H,93,103)(H,94,117)(H,95,113)(H,96,115)(H,97,112)(H,98,114)(H,105,106)/b99-42+/t41-,50-,52-,53-,54-,55-,56-,57-,58-,59+,61-,66?,71+,84-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 XJEXGDZHTNIMGG-FGWHJREYSA-N . PDC_00184 "GnRH-III-[2ΔHis-3D-Tic, 8Lys(glutaryl-diamine-PTX)] conjugate " Investigative . 2200.433 . C112H138N18O29 675.21 2198.98771 2.2691 159 16 30 48 "InChI=1S/C112H138N18O29/c1-62-82(55-112(153)96(158-106(150)67-32-16-11-17-33-67)94-110(6,83(133)54-84-111(94,60-154-84)159-64(3)132)95(140)92(155-63(2)131)90(62)109(112,4)5)156-107(151)93(91(65-28-12-9-13-29-65)126-97(141)66-30-14-10-15-31-66)157-108(152)128(8)49-48-127(7)88(137)42-26-41-86(135)116-46-25-23-39-75(104(148)129-47-27-40-80(129)102(146)118-58-85(114)134)122-99(143)77(50-70-56-117-73-37-21-20-36-72(70)73)123-101(145)79(53-89(138)139)125-100(144)78(52-71-57-115-61-119-71)124-98(142)74(38-22-24-45-113)121-103(147)81-51-68-34-18-19-35-69(68)59-130(81)105(149)76-43-44-87(136)120-76/h9-21,28-37,56-57,61,74-84,91-94,96,117,133,153H,22-27,38-55,58-60,113H2,1-8H3,(H2,114,134)(H,115,119)(H,116,135)(H,118,146)(H,120,136)(H,121,147)(H,122,143)(H,123,145)(H,124,142)(H,125,144)(H,126,141)(H,138,139)/t74-,75-,76-,77-,78-,79-,80-,81+,82-,83-,84?,91-,92+,93+,94?,96-,110+,111-,112+/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)N(C)CCN(C)C(=O)O[C@H](C(=O)O[C@H]2C[C@]3(O)[C@H](OC(=O)c4ccccc4)C4[C@@]5(OC(C)=O)COC5C[C@@H](O)[C@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)N(C)CCN(C)C(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 GVUVJXBCKBKBFI-HIIALSDLSA-N . PDC_00185 "GnRH-III-[2ΔHis-3D-Tic, 8Lys(glutaryl-Val-Ala-PABC-Dau conjugate " Investigative . 2079.254 . C103H127N19O28 709.75 2077.909794 0.5795 150 21 29 47 "InChI=1S/C103H127N19O28/c1-51(2)86(99(142)111-52(3)92(135)112-59-31-29-55(30-32-59)49-148-102(145)119-68-42-81(149-53(4)87(68)130)150-75-44-103(146,54(5)123)43-63-83(75)91(134)85-84(89(63)132)88(131)62-21-15-26-74(147-6)82(62)90(85)133)120-78(126)28-16-27-77(125)107-36-14-12-24-66(100(143)121-37-17-25-72(121)97(140)109-47-76(105)124)115-94(137)69(38-58-45-108-64-22-10-9-20-61(58)64)116-96(139)71(41-80(128)129)118-95(138)70(40-60-46-106-50-110-60)117-93(136)65(23-11-13-35-104)114-98(141)73-39-56-18-7-8-19-57(56)48-122(73)101(144)67-33-34-79(127)113-67/h7-10,15,18-22,26,29-32,45-46,50-53,65-73,75,81,86-87,108,130,132,134,146H,11-14,16-17,23-25,27-28,33-44,47-49,104H2,1-6H3,(H2,105,124)(H,106,110)(H,107,125)(H,109,140)(H,111,142)(H,112,135)(H,113,127)(H,114,141)(H,115,137)(H,116,139)(H,117,136)(H,118,138)(H,119,145)(H,120,126)(H,128,129)/t52-,53-,65-,66-,67-,68?,69-,70-,71-,72-,73+,75?,81?,86?,87?,103-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NC(C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)NC3CC(OC4C[C@@](O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@H](C)C3O)cc2)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC(C(=O)NC(C)C(=O)Nc2ccc(COC(=O)NC3CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C(C)C)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 FMRWYOFWJXWXLH-RRDJPWFXSA-N . PDC_00186 "GnRH-III-[2ΔHis-3D-Tic, 8Lys(glutaryl-Val-Ala-PABC-diamine-PTX)] conjugate " Investigative . 2519.794 . C128H159N21O33 771.74 2518.140917 3.6633 182 19 34 56 "InChI=1S/C128H159N21O33/c1-70(2)103(118(168)136-72(4)110(160)137-82-48-46-75(47-49-82)67-176-123(173)146(10)55-56-147(11)124(174)180-106(104(76-31-15-12-16-32-76)145-111(161)77-33-17-13-18-34-77)122(172)179-94-62-128(175)109(181-121(171)78-35-19-14-20-36-78)107-126(9,95(152)61-96-127(107,68-177-96)182-74(6)151)108(159)105(178-73(5)150)102(71(94)3)125(128,7)8)144-99(155)45-29-44-98(154)132-53-28-26-42-87(119(169)148-54-30-43-92(148)116(166)134-65-97(130)153)140-113(163)89(57-81-63-133-85-40-24-23-39-84(81)85)141-115(165)91(60-101(157)158)143-114(164)90(59-83-64-131-69-135-83)142-112(162)86(41-25-27-52-129)139-117(167)93-58-79-37-21-22-38-80(79)66-149(93)120(170)88-50-51-100(156)138-88/h12-24,31-40,46-49,63-64,69-70,72,86-96,103-107,109,133,152,175H,25-30,41-45,50-62,65-68,129H2,1-11H3,(H2,130,153)(H,131,135)(H,132,154)(H,134,166)(H,136,168)(H,137,160)(H,138,156)(H,139,167)(H,140,163)(H,141,165)(H,142,162)(H,143,164)(H,144,155)(H,145,161)(H,157,158)/t72-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96?,103-,104-,105+,106+,107?,109-,126+,127-,128+/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)O[C@H](C(=O)O[C@H]3C[C@]4(O)[C@H](OC(=O)c5ccccc5)C5[C@@]6(OC(C)=O)COC6C[C@@H](O)[C@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC(C(=O)NC(C)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)OC(C(=O)OC3CC4(O)C(OC(=O)c5ccccc5)C5C6(OC(C)=O)COC6CC(O)C5(C)C(=O)C(OC(C)=O)C(=C3C)C4(C)C)C(NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 YTTRKHPFMCJXPJ-WHLSWOFMSA-N . PDC_00188 "GnRH-III-[2ΔHis-3D-Tic,8Lys(glutaryl-Dau)] conjugate " Investigative . 1759.893 . C87H106N16O24 613.22 1758.756588 -0.8147 127 18 25 39 "InChI=1S/C87H106N16O24/c1-43-74(111)56(35-69(126-43)127-63-37-87(124,44(2)104)36-51-71(63)78(115)73-72(76(51)113)75(112)50-18-12-23-62(125-3)70(50)77(73)114)96-66(107)25-13-24-65(106)91-29-11-9-21-54(85(122)102-30-14-22-60(102)83(120)93-40-64(89)105)98-80(117)57(31-47-38-92-52-19-7-6-17-49(47)52)99-82(119)59(34-68(109)110)101-81(118)58(33-48-39-90-42-94-48)100-79(116)53(20-8-10-28-88)97-84(121)61-32-45-15-4-5-16-46(45)41-103(61)86(123)55-26-27-67(108)95-55/h4-7,12,15-19,23,38-39,42-43,53-61,63,69,74,92,111,113,115,124H,8-11,13-14,20-22,24-37,40-41,88H2,1-3H3,(H2,89,105)(H,90,94)(H,91,106)(H,93,120)(H,95,108)(H,96,107)(H,97,121)(H,98,117)(H,99,119)(H,100,116)(H,101,118)(H,109,110)/t43-,53-,54-,55-,56?,57-,58-,59-,60-,61+,63?,69?,74?,87-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NC2CC(OC3C[C@@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@H](C)C2O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC2CC(OC3CC(O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 GKXQVSRZQUYXMG-HURXVWTFSA-N . PDC_00189 "GnRH-III-[2ΔHis-3D-Tic,8Lys(glutaryl-Val-Cit-PABC-Dau)] conjugate " Investigative . 2165.348 . C106H133N21O29 764.87 2163.957807 0.0081 156 23 30 51 "InChI=1S/C106H133N21O29/c1-53(2)88(101(147)119-67(25-16-38-112-104(109)150)94(140)116-60-32-30-56(31-33-60)51-154-105(151)124-70-44-83(155-54(3)89(70)135)156-77-46-106(152,55(4)128)45-64-85(77)93(139)87-86(91(64)137)90(136)63-21-14-27-76(153-5)84(63)92(87)138)125-80(131)29-15-28-79(130)111-37-13-11-24-68(102(148)126-39-17-26-74(126)99(145)114-49-78(108)129)120-96(142)71(40-59-47-113-65-22-9-8-20-62(59)65)121-98(144)73(43-82(133)134)123-97(143)72(42-61-48-110-52-115-61)122-95(141)66(23-10-12-36-107)118-100(146)75-41-57-18-6-7-19-58(57)50-127(75)103(149)69-34-35-81(132)117-69/h6-9,14,18-22,27,30-33,47-48,52-54,66-75,77,83,88-89,113,135,137,139,152H,10-13,15-17,23-26,28-29,34-46,49-51,107H2,1-5H3,(H2,108,129)(H,110,115)(H,111,130)(H,114,145)(H,116,140)(H,117,132)(H,118,146)(H,119,147)(H,120,142)(H,121,144)(H,122,141)(H,123,143)(H,124,151)(H,125,131)(H,133,134)(H3,109,112,150)/t54-,66-,67-,68-,69-,70?,71-,72-,73-,74-,75+,77?,83?,88?,89?,106-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NC3CC(OC4C[C@](O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)C3O)cc2)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NC3CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C(C)C)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 DEGVVTPBQGQXTK-KOZNPGELSA-N . PDC_00190 "GnRH-III-[2ΔHis-3D-Tic,8Lys(glutaryl-Val-Cit-PABC-diamine-PTX)] conjugate " Investigative . 2605.888 . C131H165N23O34 826.86 2604.188929 3.0919 188 21 35 60 "InChI=1S/C131H165N23O34/c1-72(2)105(149-101(160)46-28-45-100(159)136-54-27-25-42-89(121(174)153-56-30-44-94(153)118(171)139-67-99(133)158)145-115(168)91(59-82-65-138-86-40-23-22-39-85(82)86)146-117(170)93(62-103(162)163)148-116(169)92(61-84-66-135-71-140-84)147-114(167)87(41-24-26-53-132)143-119(172)95-60-80-37-20-21-38-81(80)68-154(95)122(175)90-51-52-102(161)142-90)120(173)144-88(43-29-55-137-125(134)178)113(166)141-83-49-47-76(48-50-83)69-182-126(179)151(9)57-58-152(10)127(180)186-108(106(77-31-14-11-15-32-77)150-112(165)78-33-16-12-17-34-78)124(177)185-96-64-131(181)111(187-123(176)79-35-18-13-19-36-79)109-129(8,97(157)63-98-130(109,70-183-98)188-75(5)156)110(164)107(184-74(4)155)104(73(96)3)128(131,6)7/h11-23,31-40,47-50,65-66,71-72,87-98,105-109,111,138,157,181H,24-30,41-46,51-64,67-70,132H2,1-10H3,(H2,133,158)(H,135,140)(H,136,159)(H,139,171)(H,141,166)(H,142,161)(H,143,172)(H,144,173)(H,145,168)(H,146,170)(H,147,167)(H,148,169)(H,149,160)(H,150,165)(H,162,163)(H3,134,137,178)/t87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98?,105-,106-,107+,108+,109?,111-,129+,130-,131+/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)O[C@H](C(=O)O[C@H]3C[C@]4(O)[C@H](OC(=O)c5ccccc5)C5[C@@]6(OC(C)=O)COC6C[C@@H](O)[C@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)OC(C(=O)OC3CC4(O)C(OC(=O)c5ccccc5)C5C6(OC(C)=O)COC6CC(O)C5(C)C(=O)C(OC(C)=O)C(=C3C)C4(C)C)C(NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 YZEXJFSUKOGJGP-QVLXBFBLSA-N . PDC_00191 "GnRH-III-[2His-3Trp,8Lys(glutaryl-Dau)] conjugate " Investigative . 1882.964 . C91H107N19O26 689.79 1881.763465 -2.2455 136 22 27 43 "InChI=1S/C91H107N19O26/c1-43-77(119)57(32-72(135-43)136-66-34-91(133,44(2)112)33-52-74(66)81(123)76-75(79(52)121)78(120)51-15-10-20-65(134-3)73(51)80(76)122)102-69(115)22-11-21-68(114)95-25-9-8-18-56(90(132)110-26-12-19-64(110)89(131)98-39-67(92)113)103-83(125)58(27-45-35-96-53-16-6-4-13-49(45)53)105-87(129)62(31-71(117)118)108-86(128)61(30-48-38-94-42-100-48)107-88(130)63(40-111)109-84(126)59(28-46-36-97-54-17-7-5-14-50(46)54)104-85(127)60(29-47-37-93-41-99-47)106-82(124)55-23-24-70(116)101-55/h4-7,10,13-17,20,35-38,41-43,55-64,66,72,77,96-97,111,119,121,123,133H,8-9,11-12,18-19,21-34,39-40H2,1-3H3,(H2,92,113)(H,93,99)(H,94,100)(H,95,114)(H,98,131)(H,101,116)(H,102,115)(H,103,125)(H,104,127)(H,105,129)(H,106,124)(H,107,130)(H,108,128)(H,109,126)(H,117,118)/t43-,55-,56-,57?,58-,59-,60-,61-,62-,63-,64-,66?,72?,77?,91-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NC2CC(OC3C[C@@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@H](C)C2O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC2CC(OC3CC(O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 YQAPLBYLWMCENB-VSCCSXJPSA-N . PDC_00192 "GnRH-III-[2His-3Trp,8Lys(glutaryl-diamine-PTX)] conjugate " Investigative . 2323.504 . C116H139N21O31 751.78 2321.994587 0.8383 168 20 32 52 "InChI=1S/C116H139N21O31/c1-62-85(52-116(162)99(167-110(159)67-30-16-11-17-31-67)97-114(6,86(141)51-87-115(97,59-163-87)168-64(3)140)98(148)95(164-63(2)139)93(62)113(116,4)5)165-111(160)96(94(65-26-12-9-13-27-65)134-100(149)66-28-14-10-15-29-66)166-112(161)136(8)45-44-135(7)91(145)39-24-38-89(143)120-42-23-22-36-77(109(158)137-43-25-37-84(137)108(157)123-57-88(117)142)127-102(151)78(46-68-53-121-74-34-20-18-32-72(68)74)129-106(155)82(50-92(146)147)132-105(154)81(49-71-56-119-61-125-71)131-107(156)83(58-138)133-103(152)79(47-69-54-122-75-35-21-19-33-73(69)75)128-104(153)80(48-70-55-118-60-124-70)130-101(150)76-40-41-90(144)126-76/h9-21,26-35,53-56,60-61,76-87,94-97,99,121-122,138,141,162H,22-25,36-52,57-59H2,1-8H3,(H2,117,142)(H,118,124)(H,119,125)(H,120,143)(H,123,157)(H,126,144)(H,127,151)(H,128,153)(H,129,155)(H,130,150)(H,131,156)(H,132,154)(H,133,152)(H,134,149)(H,146,147)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87?,94-,95+,96+,97?,99-,114+,115-,116+/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)N(C)CCN(C)C(=O)O[C@H](C(=O)O[C@H]2C[C@]3(O)[C@H](OC(=O)c4ccccc4)C4[C@@]5(OC(C)=O)COC5C[C@@H](O)[C@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)N(C)CCN(C)C(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 JPAQJUUCGCNJTM-UKVLRGKTSA-N . PDC_00193 "GnRH-III-[2His-3Trp,8Lys(glutaryl-Val-Ala-PABC-Dau)] conjugate " Investigative . 2202.325 . C107H128N22O30 786.32 2200.916671 -0.8513 159 25 31 51 "InChI=1S/C107H128N22O30/c1-51(2)89(104(152)117-52(3)95(143)118-58-28-26-55(27-29-58)48-157-106(154)127-69-39-84(158-53(4)90(69)138)159-78-41-107(155,54(5)131)40-64-86(78)94(142)88-87(92(64)140)91(139)63-18-13-23-77(156-6)85(63)93(88)141)128-81(134)25-14-24-80(133)111-32-12-11-21-68(105(153)129-33-15-22-76(129)103(151)114-46-79(108)132)120-97(145)70(34-56-42-112-65-19-9-7-16-61(56)65)122-101(149)74(38-83(136)137)125-100(148)73(37-60-45-110-50-116-60)124-102(150)75(47-130)126-98(146)71(35-57-43-113-66-20-10-8-17-62(57)66)121-99(147)72(36-59-44-109-49-115-59)123-96(144)67-30-31-82(135)119-67/h7-10,13,16-20,23,26-29,42-45,49-53,67-76,78,84,89-90,112-113,130,138,140,142,155H,11-12,14-15,21-22,24-25,30-41,46-48H2,1-6H3,(H2,108,132)(H,109,115)(H,110,116)(H,111,133)(H,114,151)(H,117,152)(H,118,143)(H,119,135)(H,120,145)(H,121,147)(H,122,149)(H,123,144)(H,124,150)(H,125,148)(H,126,146)(H,127,154)(H,128,134)(H,136,137)/t52-,53-,67-,68-,69?,70-,71-,72-,73-,74-,75-,76-,78?,84?,89?,90?,107-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NC(C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)NC3CC(OC4C[C@@](O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@H](C)C3O)cc2)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC(C(=O)NC(C)C(=O)Nc2ccc(COC(=O)NC3CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C(C)C)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 DLLRATYBHSXMPR-TWHRGEFBSA-N . PDC_00194 "GnRH-III-[2His-3Trp,8Lys(glutaryl-Val-Cit-PABC-Dau)] " Investigative . 2288.419 . C110H134N24O31 841.44 2286.964684 -1.4227 165 27 32 55 "InChI=1S/C110H134N24O31/c1-53(2)91(106(157)124-68(22-14-34-116-108(112)159)97(148)122-59-29-27-56(28-30-59)50-163-109(160)132-71-41-86(164-54(3)92(71)143)165-80-43-110(161,55(4)136)42-65-88(80)96(147)90-89(94(65)145)93(144)64-18-12-24-79(162-5)87(64)95(90)146)133-83(139)26-13-25-82(138)115-33-11-10-21-70(107(158)134-35-15-23-78(134)105(156)119-48-81(111)137)125-99(150)72(36-57-44-117-66-19-8-6-16-62(57)66)127-103(154)76(40-85(141)142)130-102(153)75(39-61-47-114-52-121-61)129-104(155)77(49-135)131-100(151)73(37-58-45-118-67-20-9-7-17-63(58)67)126-101(152)74(38-60-46-113-51-120-60)128-98(149)69-31-32-84(140)123-69/h6-9,12,16-20,24,27-30,44-47,51-54,68-78,80,86,91-92,117-118,135,143,145,147,161H,10-11,13-15,21-23,25-26,31-43,48-50H2,1-5H3,(H2,111,137)(H,113,120)(H,114,121)(H,115,138)(H,119,156)(H,122,148)(H,123,140)(H,124,157)(H,125,150)(H,126,152)(H,127,154)(H,128,149)(H,129,155)(H,130,153)(H,131,151)(H,132,160)(H,133,139)(H,141,142)(H3,112,116,159)/t54-,68-,69-,70-,71?,72-,73-,74-,75-,76-,77-,78-,80?,86?,91?,92?,110-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NC3CC(OC4C[C@@](O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@H](C)C3O)cc2)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NC3CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C(C)C)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 YOFQCQAULXCMPZ-ADFQPLQZSA-N . PDC_00195 "GnRH-III-[2His-3Trp,8Lys(glutaryl-Val-Cit-PABC-diamine-PTX)] conjugate " Investigative . 2728.959 . C135H166N26O36 903.43 2727.195806 1.6611 197 25 37 64 "InChI=1S/C135H166N26O36/c1-72(2)108(125(183)149-89(40-27-51-141-129(137)187)116(174)147-82-46-44-76(45-47-82)68-191-130(188)159(9)53-54-160(10)131(189)195-111(109(77-29-14-11-15-30-77)158-115(173)78-31-16-12-17-32-78)128(186)194-99-61-135(190)114(196-127(185)79-33-18-13-19-34-79)112-133(8,100(165)60-101-134(112,69-192-101)197-75(5)164)113(172)110(193-74(4)163)107(73(99)3)132(135,6)7)157-104(168)43-26-42-103(167)140-50-25-24-39-91(126(184)161-52-28-41-98(161)124(182)144-66-102(136)166)150-118(176)92(55-80-62-142-87-37-22-20-35-85(80)87)152-122(180)96(59-106(170)171)155-121(179)95(58-84-65-139-71-146-84)154-123(181)97(67-162)156-119(177)93(56-81-63-143-88-38-23-21-36-86(81)88)151-120(178)94(57-83-64-138-70-145-83)153-117(175)90-48-49-105(169)148-90/h11-23,29-38,44-47,62-65,70-72,89-101,108-112,114,142-143,162,165,190H,24-28,39-43,48-61,66-69H2,1-10H3,(H2,136,166)(H,138,145)(H,139,146)(H,140,167)(H,144,182)(H,147,174)(H,148,169)(H,149,183)(H,150,176)(H,151,178)(H,152,180)(H,153,175)(H,154,181)(H,155,179)(H,156,177)(H,157,168)(H,158,173)(H,170,171)(H3,137,141,187)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101?,108-,109-,110+,111+,112?,114-,133+,134-,135+/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)O[C@H](C(=O)O[C@H]3C[C@]4(O)[C@H](OC(=O)c5ccccc5)C5[C@@]6(OC(C)=O)COC6C[C@@H](O)[C@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)OC(C(=O)OC3CC4(O)C(OC(=O)c5ccccc5)C5C6(OC(C)=O)COC6CC(O)C5(C)C(=O)C(OC(C)=O)C(=C3C)C4(C)C)C(NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 HYDKOPGGYUYAOP-NLOKGZKRSA-N . PDC_00196 "GnRH-III-[3D-Tic, 4Lys(Bu), 7D-Trp 8Lys(Dau=Aoa)]" Investigative . 1912.094 . C94H118N20O24 658.45 1910.862785 -0.459 138 20 28 42 "InChI=1S/C94H118N20O24/c1-47-79(120)57(95)35-74(137-47)138-69-38-94(134,37-56-76(69)83(124)78-77(81(56)122)80(121)55-20-15-25-68(135-6)75(55)82(78)123)48(2)112-136-44-72(117)99-28-13-11-23-61(91(132)113-30-16-24-66(113)89(130)101-42-70(96)115)107-86(127)62(31-51-39-100-58-21-10-9-19-54(51)58)108-88(129)64(36-73(118)119)110-87(128)63(33-52-40-97-45-102-52)109-84(125)59(22-12-14-29-104-93(3,4)5)106-90(131)67-32-49-17-7-8-18-50(49)43-114(67)92(133)65(34-53-41-98-46-103-53)111-85(126)60-26-27-71(116)105-60/h7-10,15,17-21,25,39-41,45-47,57,59-67,69,74,79,100,104,120,122,124,134H,11-14,16,22-24,26-38,42-44,95H2,1-6H3,(H2,96,115)(H,97,102)(H,98,103)(H,99,117)(H,101,130)(H,105,116)(H,106,131)(H,107,127)(H,108,129)(H,109,125)(H,110,128)(H,111,126)(H,118,119)/b112-48+/t47-,57-,59-,60-,61-,62+,63-,64-,65-,66-,67+,69-,74?,79+,94-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCNC(C)(C)C)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@H](Cc2cn([H])cn2)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCNC(C)(C)C)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C(Cc2cn([H])cn2)NC(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 IJCYLCCZPDGIBK-WQZOCNSTSA-N . PDC_00197 "GnRH-III-[3D-Tic, 4Lys(Bu), 8Lys(Dau=Aoa)]" Investigative . 1912.094 . C94H118N20O24 658.45 1910.862785 -0.459 138 20 28 42 "InChI=1S/C94H118N20O24/c1-47-79(120)57(95)35-74(137-47)138-69-38-94(134,37-56-76(69)83(124)78-77(81(56)122)80(121)55-20-15-25-68(135-6)75(55)82(78)123)48(2)112-136-44-72(117)99-28-13-11-23-61(91(132)113-30-16-24-66(113)89(130)101-42-70(96)115)107-86(127)62(31-51-39-100-58-21-10-9-19-54(51)58)108-88(129)64(36-73(118)119)110-87(128)63(33-52-40-97-45-102-52)109-84(125)59(22-12-14-29-104-93(3,4)5)106-90(131)67-32-49-17-7-8-18-50(49)43-114(67)92(133)65(34-53-41-98-46-103-53)111-85(126)60-26-27-71(116)105-60/h7-10,15,17-21,25,39-41,45-47,57,59-67,69,74,79,100,104,120,122,124,134H,11-14,16,22-24,26-38,42-44,95H2,1-6H3,(H2,96,115)(H,97,102)(H,98,103)(H,99,117)(H,101,130)(H,105,116)(H,106,131)(H,107,127)(H,108,129)(H,109,125)(H,110,128)(H,111,126)(H,118,119)/b112-48+/t47-,57-,59-,60-,61-,62-,63-,64-,65-,66-,67+,69-,74?,79+,94-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCNC(C)(C)C)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@H](Cc2cn([H])cn2)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCNC(C)(C)C)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C(Cc2cn([H])cn2)NC(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 IJCYLCCZPDGIBK-WCBQNVPTSA-N . PDC_00198 "GnRH-III-[3D-Tic, 7D-Trp 8Lys(Dau=Aoa)]" Investigative . 1855.986 . C90H110N20O24 672.44 1854.800184 -1.8884 134 20 28 41 "InChI=1S/C90H110N20O24/c1-44-76(116)54(92)32-71(133-44)134-66-35-90(130,34-53-73(66)80(120)75-74(78(53)118)77(117)52-17-12-22-65(131-3)72(52)79(75)119)45(2)108-132-41-69(113)96-26-11-9-20-58(88(128)109-27-13-21-63(109)86(126)98-39-67(93)111)103-83(123)59(28-48-36-97-55-18-7-6-16-51(48)55)104-85(125)61(33-70(114)115)106-84(124)60(30-49-37-94-42-99-49)105-81(121)56(19-8-10-25-91)102-87(127)64-29-46-14-4-5-15-47(46)40-110(64)89(129)62(31-50-38-95-43-100-50)107-82(122)57-23-24-68(112)101-57/h4-7,12,14-18,22,36-38,42-44,54,56-64,66,71,76,97,116,118,120,130H,8-11,13,19-21,23-35,39-41,91-92H2,1-3H3,(H2,93,111)(H,94,99)(H,95,100)(H,96,113)(H,98,126)(H,101,112)(H,102,127)(H,103,123)(H,104,125)(H,105,121)(H,106,124)(H,107,122)(H,114,115)/b108-45+/t44-,54-,56-,57-,58-,59+,60-,61-,62-,63-,64+,66-,71?,76+,90-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@H](Cc2cn([H])cn2)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C(Cc2cn([H])cn2)NC(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 KNEINBVVARCPOG-PISZTCIQSA-N . PDC_00199 "GnRH-III-[3D-Tic, 8Lys(Dau=Aoa)]" Investigative . 1855.986 . C90H110N20O24 672.44 1854.800184 -1.8884 134 20 28 41 "InChI=1S/C90H110N20O24/c1-44-76(116)54(92)32-71(133-44)134-66-35-90(130,34-53-73(66)80(120)75-74(78(53)118)77(117)52-17-12-22-65(131-3)72(52)79(75)119)45(2)108-132-41-69(113)96-26-11-9-20-58(88(128)109-27-13-21-63(109)86(126)98-39-67(93)111)103-83(123)59(28-48-36-97-55-18-7-6-16-51(48)55)104-85(125)61(33-70(114)115)106-84(124)60(30-49-37-94-42-99-49)105-81(121)56(19-8-10-25-91)102-87(127)64-29-46-14-4-5-15-47(46)40-110(64)89(129)62(31-50-38-95-43-100-50)107-82(122)57-23-24-68(112)101-57/h4-7,12,14-18,22,36-38,42-44,54,56-64,66,71,76,97,116,118,120,130H,8-11,13,19-21,23-35,39-41,91-92H2,1-3H3,(H2,93,111)(H,94,99)(H,95,100)(H,96,113)(H,98,126)(H,101,112)(H,102,127)(H,103,123)(H,104,125)(H,105,121)(H,106,124)(H,107,122)(H,114,115)/b108-45+/t44-,54-,56-,57-,58-,59-,60-,61-,62-,63-,64+,66-,71?,76+,90-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]2([H])Cc3ccccc3CN2C(=O)[C@H](Cc2cn([H])cn2)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C(CCCCN)NC(=O)C2([H])Cc3ccccc3CN2C(=O)C(Cc2cn([H])cn2)NC(=O)C2CCC(=O)N2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 KNEINBVVARCPOG-UDLYHZBDSA-N . PDC_00200 "GnRH-III-[3D-Trp, 4Lys(Bu), 8Lys(Dau=Aoa)]" Investigative . 1939.12 . C95H119N21O24 683.03 1937.873684 -0.2037 140 22 28 45 "InChI=1S/C95H119N21O24/c1-47-80(122)57(96)35-75(139-47)140-70-38-95(136,37-56-77(70)84(126)79-78(82(56)124)81(123)55-19-15-25-69(137-6)76(55)83(79)125)48(2)115-138-44-73(119)100-28-13-11-23-62(93(135)116-30-16-24-68(116)92(134)103-43-71(97)117)109-88(130)64(32-50-40-102-59-21-10-8-18-54(50)59)111-91(133)67(36-74(120)121)114-90(132)66(34-52-42-99-46-105-52)112-85(127)60(22-12-14-29-106-94(3,4)5)108-87(129)63(31-49-39-101-58-20-9-7-17-53(49)58)110-89(131)65(33-51-41-98-45-104-51)113-86(128)61-26-27-72(118)107-61/h7-10,15,17-21,25,39-42,45-47,57,60-68,70,75,80,101-102,106,122,124,126,136H,11-14,16,22-24,26-38,43-44,96H2,1-6H3,(H2,97,117)(H,98,104)(H,99,105)(H,100,119)(H,103,134)(H,107,118)(H,108,129)(H,109,130)(H,110,131)(H,111,133)(H,112,127)(H,113,128)(H,114,132)(H,120,121)/b115-48+/t47-,57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,70-,75?,80+,95-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(C)(C)C)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(C)(C)C)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 TVPIXWMBXHYYAT-JWKBEMOESA-N . PDC_00201 "GnRH-III-[3D-Trp, 8Lys(Dau=Aoa)]" Investigative . 1883.012 . C91H111N21O24 697.02 1881.811083 -1.6331 136 22 28 44 "InChI=1S/C91H111N21O24/c1-44-77(118)54(93)32-72(135-44)136-67-35-91(132,34-53-74(67)81(122)76-75(79(53)120)78(119)52-16-12-22-66(133-3)73(52)80(76)121)45(2)111-134-41-70(115)97-26-11-9-20-59(90(131)112-27-13-21-65(112)89(130)100-40-68(94)113)105-85(126)61(29-47-37-99-56-18-7-5-15-51(47)56)107-88(129)64(33-71(116)117)110-87(128)63(31-49-39-96-43-102-49)108-82(123)57(19-8-10-25-92)104-84(125)60(28-46-36-98-55-17-6-4-14-50(46)55)106-86(127)62(30-48-38-95-42-101-48)109-83(124)58-23-24-69(114)103-58/h4-7,12,14-18,22,36-39,42-44,54,57-65,67,72,77,98-99,118,120,122,132H,8-11,13,19-21,23-35,40-41,92-93H2,1-3H3,(H2,94,113)(H,95,101)(H,96,102)(H,97,115)(H,100,130)(H,103,114)(H,104,125)(H,105,126)(H,106,127)(H,107,129)(H,108,123)(H,109,124)(H,110,128)(H,116,117)/b111-45+/t44-,54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,72?,77+,91-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 ZGIPJCQWUDTLHG-VDSYURSOSA-N . PDC_00202 "GnRH-III-[4Lys(Bu), 6Asp(OMe), 8Lys(Dau=Aoa)]" Investigative . 1953.147 . C96H121N21O24 672.03 1951.889334 -0.1153 141 21 29 45 "InChI=1S/C96H121N21O24/c1-48-81(122)58(97)36-76(140-48)141-71-39-96(136,38-57-78(71)85(126)80-79(83(57)124)82(123)56-20-16-26-70(137-6)77(56)84(80)125)49(2)116-139-45-74(120)101-29-14-12-24-63(94(135)117-31-17-25-69(117)93(134)104-44-72(98)118)110-89(130)65(33-51-41-103-60-22-11-9-19-55(51)60)112-92(133)68(37-75(121)138-7)115-91(132)67(35-53-43-100-47-106-53)113-86(127)61(23-13-15-30-107-95(3,4)5)109-88(129)64(32-50-40-102-59-21-10-8-18-54(50)59)111-90(131)66(34-52-42-99-46-105-52)114-87(128)62-27-28-73(119)108-62/h8-11,16,18-22,26,40-43,46-48,58,61-69,71,76,81,102-103,107,122,124,126,136H,12-15,17,23-25,27-39,44-45,97H2,1-7H3,(H2,98,118)(H,99,105)(H,100,106)(H,101,120)(H,104,134)(H,108,119)(H,109,129)(H,110,130)(H,111,131)(H,112,133)(H,113,127)(H,114,128)(H,115,132)/b116-49+/t48-,58-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,76?,81+,96-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(C)(C)C)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)OC)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(C)(C)C)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)OC)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 YAALZMOKBRWVJK-WRDNACMDSA-N . PDC_00203 "GnRH-III-[4Lys(Bu), 8Lys(Dau=Aoa), 10ΔGly-NH-Et]" Investigative . 1910.122 . C95H120N20O23 639.94 1908.88352 1.3309 138 21 27 44 "InChI=1S/C95H120N20O23/c1-8-99-92(132)69-26-18-32-115(69)93(133)63(25-13-15-30-100-73(117)45-136-114-49(3)95(134)39-57-77(71(40-95)138-75-37-58(96)80(120)48(2)137-75)84(124)79-78(82(57)122)81(121)56-21-17-27-70(135-7)76(56)83(79)123)108-88(128)65(34-51-42-102-60-23-12-10-20-55(51)60)110-91(131)68(38-74(118)119)113-90(130)67(36-53-44-98-47-104-53)111-85(125)61(24-14-16-31-105-94(4,5)6)107-87(127)64(33-50-41-101-59-22-11-9-19-54(50)59)109-89(129)66(35-52-43-97-46-103-52)112-86(126)62-28-29-72(116)106-62/h9-12,17,19-23,27,41-44,46-48,58,61-69,71,75,80,101-102,105,120,122,124,134H,8,13-16,18,24-26,28-40,45,96H2,1-7H3,(H,97,103)(H,98,104)(H,99,132)(H,100,117)(H,106,116)(H,107,127)(H,108,128)(H,109,129)(H,110,131)(H,111,125)(H,112,126)(H,113,130)(H,118,119)/b114-49+/t48-,58-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,75?,80+,95-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(C)(C)C)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(C)(C)C)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC)c1 DLZMJUOULIBUKJ-KMDYLHALSA-N . PDC_00205 "GnRH-III-[4Lys(Bu), 8Lys(Dau=Aoa)]" Investigative . 1939.12 . C95H119N21O24 683.03 1937.873684 -0.2037 140 22 28 45 "InChI=1S/C95H119N21O24/c1-47-80(122)57(96)35-75(139-47)140-70-38-95(136,37-56-77(70)84(126)79-78(82(56)124)81(123)55-19-15-25-69(137-6)76(55)83(79)125)48(2)115-138-44-73(119)100-28-13-11-23-62(93(135)116-30-16-24-68(116)92(134)103-43-71(97)117)109-88(130)64(32-50-40-102-59-21-10-8-18-54(50)59)111-91(133)67(36-74(120)121)114-90(132)66(34-52-42-99-46-105-52)112-85(127)60(22-12-14-29-106-94(3,4)5)108-87(129)63(31-49-39-101-58-20-9-7-17-53(49)58)110-89(131)65(33-51-41-98-45-104-51)113-86(128)61-26-27-72(118)107-61/h7-10,15,17-21,25,39-42,45-47,57,60-68,70,75,80,101-102,106,122,124,126,136H,11-14,16,22-24,26-38,43-44,96H2,1-6H3,(H2,97,117)(H,98,104)(H,99,105)(H,100,119)(H,103,134)(H,107,118)(H,108,129)(H,109,130)(H,110,131)(H,111,133)(H,112,127)(H,113,128)(H,114,132)(H,120,121)/b115-48+/t47-,57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,70-,75?,80+,95-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(C)(C)C)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(C)(C)C)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 TVPIXWMBXHYYAT-JWKBEMOESA-N . PDC_00206 "GnRH-III-[6Asp(OMe), 8Lys(Dau=Aoa)]" Investigative . 1897.039 . C92H113N21O24 686.02 1895.826733 -1.5447 137 21 29 44 "InChI=1S/C92H113N21O24/c1-45-78(118)55(94)33-73(136-45)137-68-36-92(132,35-54-75(68)82(122)77-76(80(54)120)79(119)53-17-13-23-67(133-3)74(53)81(77)121)46(2)112-135-42-71(116)98-27-12-10-21-60(91(131)113-28-14-22-66(113)90(130)101-41-69(95)114)106-86(126)62(30-48-38-100-57-19-8-6-16-52(48)57)108-89(129)65(34-72(117)134-4)111-88(128)64(32-50-40-97-44-103-50)109-83(123)58(20-9-11-26-93)105-85(125)61(29-47-37-99-56-18-7-5-15-51(47)56)107-87(127)63(31-49-39-96-43-102-49)110-84(124)59-24-25-70(115)104-59/h5-8,13,15-19,23,37-40,43-45,55,58-66,68,73,78,99-100,118,120,122,132H,9-12,14,20-22,24-36,41-42,93-94H2,1-4H3,(H2,95,114)(H,96,102)(H,97,103)(H,98,116)(H,101,130)(H,104,115)(H,105,125)(H,106,126)(H,107,127)(H,108,129)(H,109,123)(H,110,124)(H,111,128)/b112-46+/t45-,55-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,73?,78+,92-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)OC)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)OC)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 QSXPIVFXLGZNHF-ANEBNWNMSA-N . PDC_00207 "GnRH-III-[8Lys(Dau=Aoa), 10ΔGly-NH-Et]" Investigative . 1854.014 . C91H112N20O23 653.93 1852.82092 -0.0985 134 21 27 43 "InChI=1S/C91H112N20O23/c1-5-96-89(128)66-23-15-29-111(66)90(129)60(22-11-13-28-97-70(113)42-132-110-46(3)91(130)36-54-74(68(37-91)134-72-34-55(93)77(116)45(2)133-72)81(120)76-75(79(54)118)78(117)53-18-14-24-67(131-4)73(53)80(76)119)104-85(124)62(31-48-39-99-57-20-9-7-17-52(48)57)106-88(127)65(35-71(114)115)109-87(126)64(33-50-41-95-44-101-50)107-82(121)58(21-10-12-27-92)103-84(123)61(30-47-38-98-56-19-8-6-16-51(47)56)105-86(125)63(32-49-40-94-43-100-49)108-83(122)59-25-26-69(112)102-59/h6-9,14,16-20,24,38-41,43-45,55,58-66,68,72,77,98-99,116,118,120,130H,5,10-13,15,21-23,25-37,42,92-93H2,1-4H3,(H,94,100)(H,95,101)(H,96,128)(H,97,113)(H,102,112)(H,103,123)(H,104,124)(H,105,125)(H,106,127)(H,107,121)(H,108,122)(H,109,126)(H,114,115)/b110-46+/t45-,55-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,72?,77+,91-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC)c1 BNBNFMCWUXPQBT-AJGCSYBHSA-N . PDC_00208 GnRH-III-[8Lys(Dau=Aoa)] Investigative . 1883.012 . C91H111N21O24 697.02 1881.811083 -1.6331 136 22 28 44 "InChI=1S/C91H111N21O24/c1-44-77(118)54(93)32-72(135-44)136-67-35-91(132,34-53-74(67)81(122)76-75(79(53)120)78(119)52-16-12-22-66(133-3)73(52)80(76)121)45(2)111-134-41-70(115)97-26-11-9-20-59(90(131)112-27-13-21-65(112)89(130)100-40-68(94)113)105-85(126)61(29-47-37-99-56-18-7-5-15-51(47)56)107-88(129)64(33-71(116)117)110-87(128)63(31-49-39-96-43-102-49)108-82(123)57(19-8-10-25-92)104-84(125)60(28-46-36-98-55-17-6-4-14-50(46)55)106-86(127)62(30-48-38-95-42-101-48)109-83(124)58-23-24-69(114)103-58/h4-7,12,14-18,22,36-39,42-44,54,57-65,67,72,77,98-99,118,120,122,132H,8-11,13,19-21,23-35,40-41,92-93H2,1-3H3,(H2,94,113)(H,95,101)(H,96,102)(H,97,115)(H,100,130)(H,103,114)(H,104,125)(H,105,126)(H,106,127)(H,107,129)(H,108,123)(H,109,124)(H,110,128)(H,116,117)/b111-45+/t44-,54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,72?,77+,91-/m0/s1" [H]n1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cn([H])c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c1 [H]n1cnc(CC(NC(=O)C2CCC(=O)N2)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2cn([H])cn2)C(=O)NC(CC(=O)O)C(=O)NC(Cc2cn([H])c3ccccc23)C(=O)NC(CCCCNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(=O)N2CCCC2C(=O)NCC(N)=O)c1 ZGIPJCQWUDTLHG-VDSYURSOSA-N . PDC_00209 HCPTMDP26-PEG Investigative . 3427.039 . C158H265N33O50 1257.19 3424.920806 -6.619 241 33 55 145 "InChI=1S/C158H265N33O50/c1-15-225-53-54-226-55-56-227-57-58-228-59-60-229-61-62-230-63-64-231-65-66-232-67-68-233-69-70-234-71-72-235-73-74-236-75-76-237-77-78-238-79-80-239-95-136(202)174-108(30-20-25-52-169-132(198)32-26-33-137(203)241-104-34-35-107-102(88-104)87-103-93-191-125(138(103)175-107)89-106-105(155(191)220)94-240-157(223)158(106,14)224)139(204)172-91-134(200)170-90-133(199)171-92-135(201)173-109(27-16-21-48-159)140(205)176-110(28-17-22-49-160)141(206)178-112(36-42-126(163)192)143(208)186-120(82-97(4)5)150(215)180-114(38-44-128(165)194)145(210)188-122(84-99(8)9)152(217)182-116(40-46-130(167)196)147(212)190-124(86-101(12)13)154(219)183-117(41-47-131(168)197)148(213)189-123(85-100(10)11)153(218)181-115(39-45-129(166)195)146(211)187-121(83-98(6)7)151(216)179-113(37-43-127(164)193)144(209)185-119(81-96(2)3)149(214)177-111(29-18-23-50-161)142(207)184-118(156(221)222)31-19-24-51-162/h34-35,87-89,96-101,108-124,224H,15-33,36-86,90-95,159-162H2,1-14H3,(H2,163,192)(H2,164,193)(H2,165,194)(H2,166,195)(H2,167,196)(H2,168,197)(H,169,198)(H,170,200)(H,171,199)(H,172,204)(H,173,201)(H,174,202)(H,176,205)(H,177,214)(H,178,206)(H,179,216)(H,180,215)(H,181,218)(H,182,217)(H,183,219)(H,184,207)(H,185,209)(H,186,208)(H,187,211)(H,188,210)(H,189,213)(H,190,212)(H,221,222)/t108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,158-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(C)O)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)C(=O)O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)CCCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(C)O)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC)C(=O)O JVNKYCQJLXQROZ-HMEFFWQSSA-N . PDC_00210 HK2-TG prodrug Investigative . 1720.13 . C85H138N16O21 567.05 1719.022245 3.05984 122 17 24 53 "InChI=1S/C85H138N16O21/c1-11-13-14-20-26-39-66(105)119-70-68-67(54(6)69(70)120-78(112)53(5)12-2)71-85(116,84(10,115)79(113)121-71)63(50-83(68,9)122-56(8)102)118-65(104)38-27-21-18-16-15-17-19-22-30-41-91-73(107)61(48-52(3)4)100-76(110)60(37-32-43-93-81(89)90)97-75(109)59(36-31-42-92-80(87)88)98-77(111)62(49-57-33-24-23-25-34-57)99-72(106)55(7)95-74(108)58(35-28-29-40-86)96-64(103)51-94-82(114)101-44-46-117-47-45-101/h12,23-25,33-34,52,55,58-63,68-71,115-116H,11,13-22,26-32,35-51,86H2,1-10H3,(H,91,107)(H,94,114)(H,95,108)(H,96,103)(H,97,109)(H,98,111)(H,99,106)(H,100,110)(H4,87,88,92)(H4,89,90,93)/b53-12-/t55-,58-,59-,60?,61-,62-,63-,68+,69-,70-,71-,83-,84+,85+/m0/s1" [H][C@@]12C(=C(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)CCCCCCC)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)N1CCOCC1)C[C@]2(C)OC(C)=O [H]C12C(=C(C)C(OC(=O)C(C)=CC)C1OC(=O)CCCCCCC)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCCCCCCCCCCNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)CNC(=O)N1CCOCC1)CC2(C)OC(C)=O DUKZLNSKOWDNSA-SHSMYDAXSA-N . PDC_00211 HR97-brimonidine Investigative . 2366.662 . C103H164BrN38O20S+ 963.17 2364.188269 -6.8715 163 31 32 80 "InChI=1S/C103H163BrN38O20S/c1-59(2)82(94(157)134-68(30-19-46-124-102(117)162)86(149)127-62-35-33-61(34-36-62)56-140-52-49-125-103(140)138-64-37-38-65-83(81(64)104)119-48-47-118-65)139-78(144)32-7-4-14-50-142-80(146)54-77(96(142)159)163-58-75(97(160)161)137-92(155)72(29-18-45-123-101(115)116)133-93(156)76-31-20-51-141(76)95(158)73(25-10-13-41-107)135-91(154)71(28-17-44-122-100(113)114)132-88(151)67(24-9-12-40-106)129-89(152)70(27-16-43-121-99(111)112)131-90(153)69(26-15-42-120-98(109)110)130-87(150)66(23-8-11-39-105)128-79(145)55-126-85(148)74(57-143)136-84(147)63(108)53-60-21-5-3-6-22-60/h3,5-6,21-22,33-38,47-48,59,63,66-77,82,143H,4,7-20,23-32,39-46,49-58,105-108H2,1-2H3,(H34,109,110,111,112,113,114,115,116,117,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,144,145,147,148,149,150,151,152,153,154,155,156,157,160,161,162)/p+1/t63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77?,82+/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccccc1)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C[N+]3=C(Nc4ccc5nccnc5c4Br)NCC3)cc2)C(C)C)C1=O)C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CO[H])NC(=O)C(Cc1ccccc1)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(C[N+]3=C(Nc4ccc5nccnc5c4Br)NCC3)cc2)C(C)C)C1=O)C(=O)O HEDPYNVCAZZUBR-JBWRCMDASA-O . PDC_00212 HR97-SunitiGel Investigative . 2472.016 . C115H182FN36O22S+ 972.28 2470.392867 -3.70706 175 31 30 87 "InChI=1S/C115H181FN36O22S/c1-7-152(8-2,56-53-130-107(169)94-67(5)85(137-68(94)6)60-75-74-59-72(116)41-44-77(74)140-97(75)159)63-70-39-42-73(43-40-70)138-96(158)71(29-21-52-135-115(129)174)58-89(154)95(66(3)4)149-91(155)38-13-10-20-54-151-93(157)61-90(109(151)171)175-65-87(110(172)173)148-105(167)83(36-25-51-134-114(127)128)145-106(168)88-37-26-55-150(88)108(170)84(32-16-19-47-119)146-104(166)82(35-24-50-133-113(125)126)144-101(163)79(31-15-18-46-118)141-102(164)81(34-23-49-132-112(123)124)143-103(165)80(33-22-48-131-111(121)122)142-100(162)78(30-14-17-45-117)139-92(156)62-136-99(161)86(64-153)147-98(160)76(120)57-69-27-11-9-12-28-69/h9,11-12,27-28,39-44,59-60,66,71,76,78-84,86-88,90,95,153H,7-8,10,13-26,29-38,45-58,61-65,117-120H2,1-6H3,(H34-,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,155,156,158,159,160,161,162,163,164,165,166,167,168,169,172,173,174)/p+1/t71-,76+,78+,79+,80+,81+,82+,83+,84+,86+,87+,88+,90?,95-/m1/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccccc1)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)N[C@@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C[N+](CC)(CC)CCNC(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)cc2)C(C)C)C1=O)C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CO[H])NC(=O)C(Cc1ccccc1)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)CC(CCCNC(N)=O)C(=O)Nc2ccc(C[N+](CC)(CC)CCNC(=O)c3c(C)[nH]c(C=C4C(=O)Nc5ccc(F)cc54)c3C)cc2)C(C)C)C1=O)C(=O)O NZLYJOZLTJJBRE-RTFPDEQQSA-O . PDC_00213 H-TFFYGGSRGK(Dau=Aoa)RNNFK(Dau=Aoa)TEEY-OH Investigative . 3466.632 . C162H209N33O53 1416.77 3464.467349 -9.7499 248 45 57 98 "InChI=1S/C162H209N33O53/c1-75(197)131(167)156(235)191-103(58-83-30-16-11-17-31-83)152(231)187-102(57-82-28-14-10-15-29-82)151(230)186-100(59-84-40-44-86(199)45-41-84)144(223)177-69-114(203)176-70-115(204)180-107(72-196)155(234)181-94(36-24-54-174-159(168)169)143(222)178-71-116(205)179-95(34-18-20-52-172-117(206)73-243-194-79(5)161(239)65-90-125(110(67-161)247-121-61-92(163)133(212)77(3)245-121)141(220)129-127(137(90)216)135(214)88-32-22-38-108(241-7)123(88)139(129)218)145(224)182-97(37-25-55-175-160(170)171)146(225)189-104(63-112(165)201)154(233)190-105(64-113(166)202)153(232)188-101(56-81-26-12-9-13-27-81)150(229)183-96(149(228)193-132(76(2)198)157(236)185-99(49-51-120(210)211)147(226)184-98(48-50-119(208)209)148(227)192-106(158(237)238)60-85-42-46-87(200)47-43-85)35-19-21-53-173-118(207)74-244-195-80(6)162(240)66-91-126(111(68-162)248-122-62-93(164)134(213)78(4)246-122)142(221)130-128(138(91)217)136(215)89-33-23-39-109(242-8)124(89)140(130)219/h9-17,22-23,26-33,38-47,75-78,92-107,110-111,121-122,131-134,196-200,212-213,216-217,220-221,239-240H,18-21,24-25,34-37,48-74,163-164,167H2,1-8H3,(H2,165,201)(H2,166,202)(H,172,206)(H,173,207)(H,176,203)(H,177,223)(H,178,222)(H,179,205)(H,180,204)(H,181,234)(H,182,224)(H,183,229)(H,184,226)(H,185,236)(H,186,230)(H,187,231)(H,188,232)(H,189,225)(H,190,233)(H,191,235)(H,192,227)(H,193,228)(H,208,209)(H,210,211)(H,237,238)(H4,168,169,174)(H4,170,171,175)/b194-79+,195-80+/t75-,76-,77+,78+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,110+,111+,121?,122?,131+,132+,133-,134-,161+,162+/m1/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(N[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(N[H])C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] DAVSBBBXVRXONW-DGDSZDSOSA-N . PDC_00214 H-TFFYGGSRGK(Dau=Aoa)RNNFKTEEY-OH Investigative . 2884.07 . C133H179N31O42 1223.33 2882.282389 -10.7534 206 40 45 91 "InChI=1S/C133H179N31O42/c1-65(166)108(138)128(198)161-88(52-71-26-13-8-14-27-71)124(194)157-87(51-70-24-11-7-12-25-70)123(193)156-85(53-72-34-38-74(168)39-35-72)116(186)147-60-97(172)146-61-98(173)150-92(63-165)127(197)151-79(31-20-48-144-131(139)140)115(185)148-62-99(174)149-80(30-16-18-47-143-100(175)64-204-164-68(4)133(202)58-77-105(94(59-133)206-103-55-78(135)110(180)67(3)205-103)114(184)107-106(112(77)182)111(181)76-28-19-33-93(203-5)104(76)113(107)183)117(187)152-82(32-21-49-145-132(141)142)118(188)159-89(56-95(136)170)126(196)160-90(57-96(137)171)125(195)158-86(50-69-22-9-6-10-23-69)122(192)153-81(29-15-17-46-134)121(191)163-109(66(2)167)129(199)155-84(43-45-102(178)179)119(189)154-83(42-44-101(176)177)120(190)162-91(130(200)201)54-73-36-40-75(169)41-37-73/h6-14,19,22-28,33-41,65-67,78-92,94,103,108-110,165-169,180,182,184,202H,15-18,20-21,29-32,42-64,134-135,138H2,1-5H3,(H2,136,170)(H2,137,171)(H,143,175)(H,146,172)(H,147,186)(H,148,185)(H,149,174)(H,150,173)(H,151,197)(H,152,187)(H,153,192)(H,154,189)(H,155,199)(H,156,193)(H,157,194)(H,158,195)(H,159,188)(H,160,196)(H,161,198)(H,162,190)(H,163,191)(H,176,177)(H,178,179)(H,200,201)(H4,139,140,144)(H4,141,142,145)/b164-68+/t65-,66-,67+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,94+,103?,108+,109+,110-,133+/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(N[H])[C@@H](C)O[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(N[H])C(C)O[H])C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] MMERCIOOEFNOJX-YONDEFLYSA-N . PDC_00215 H-TFFYGGSRGK(Dau=Aoa-GFLG)RNNFKTEEY-OH Investigative . 3258.511 . C152H205N35O46 1339.73 3256.477794 -11.2626 233 44 49 102 "InChI=1S/C152H205N35O46/c1-76(2)57-98(178-140(218)100(58-81-27-12-8-13-28-81)171-114(197)72-166-117(200)75-231-187-80(6)152(229)67-90-122(109(68-152)233-120-64-91(154)127(205)79(5)232-120)131(209)124-123(129(90)207)128(206)89-35-24-40-108(230-7)121(89)130(124)208)133(211)167-69-112(195)162-54-23-21-37-93(170-116(199)73-169-132(210)92(38-25-55-163-150(158)159)173-146(224)107(74-188)172-115(198)71-165-113(196)70-168-134(212)99(62-85-41-45-87(191)46-42-85)179-142(220)102(60-83-31-16-10-17-32-83)180-143(221)103(61-84-33-18-11-19-34-84)184-147(225)125(157)77(3)189)135(213)174-95(39-26-56-164-151(160)161)136(214)182-104(65-110(155)193)145(223)183-105(66-111(156)194)144(222)181-101(59-82-29-14-9-15-30-82)141(219)175-94(36-20-22-53-153)139(217)186-126(78(4)190)148(226)177-97(50-52-119(203)204)137(215)176-96(49-51-118(201)202)138(216)185-106(149(227)228)63-86-43-47-88(192)48-44-86/h8-19,24,27-35,40-48,76-79,91-107,109,120,125-127,188-192,205,207,209,229H,20-23,25-26,36-39,49-75,153-154,157H2,1-7H3,(H2,155,193)(H2,156,194)(H,162,195)(H,165,196)(H,166,200)(H,167,211)(H,168,212)(H,169,210)(H,170,199)(H,171,197)(H,172,198)(H,173,224)(H,174,213)(H,175,219)(H,176,215)(H,177,226)(H,178,218)(H,179,220)(H,180,221)(H,181,222)(H,182,214)(H,183,223)(H,184,225)(H,185,216)(H,186,217)(H,201,202)(H,203,204)(H,227,228)(H4,158,159,163)(H4,160,161,164)/b187-80+/t77-,78-,79+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,109+,120?,125+,126+,127-,152+/m1/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(N[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(N[H])C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] QDXGVPCLBPCXNE-OFRFIYTBSA-N . PDC_00216 H-TFFYGGSRGK(Dau=Aoa-VA)RNNFKTEEY-OH Investigative . 3054.282 . C141H193N33O44 1281.53 3052.387916 -11.1079 218 42 47 95 "InChI=1S/C141H193N33O44/c1-68(2)114(172-105(185)67-216-174-73(7)141(214)61-82-110(99(62-141)218-108-58-83(143)116(190)72(6)217-108)120(194)112-111(118(82)192)117(191)81-31-22-36-98(215-8)109(81)119(112)193)136(210)157-69(3)121(195)151-50-21-19-33-85(158-104(184)65-156-122(196)84(34-23-51-152-139(147)148)160-134(208)97(66-175)159-103(183)64-154-102(182)63-155-123(197)90(56-77-37-41-79(178)42-38-77)165-130(204)92(54-75-27-14-10-15-28-75)166-131(205)93(55-76-29-16-11-17-30-76)170-135(209)113(146)70(4)176)124(198)161-87(35-24-52-153-140(149)150)125(199)168-94(59-100(144)180)133(207)169-95(60-101(145)181)132(206)167-91(53-74-25-12-9-13-26-74)129(203)162-86(32-18-20-49-142)128(202)173-115(71(5)177)137(211)164-89(46-48-107(188)189)126(200)163-88(45-47-106(186)187)127(201)171-96(138(212)213)57-78-39-43-80(179)44-40-78/h9-17,22,25-31,36-44,68-72,83-97,99,108,113-116,175-179,190,192,194,214H,18-21,23-24,32-35,45-67,142-143,146H2,1-8H3,(H2,144,180)(H2,145,181)(H,151,195)(H,154,182)(H,155,197)(H,156,196)(H,157,210)(H,158,184)(H,159,183)(H,160,208)(H,161,198)(H,162,203)(H,163,200)(H,164,211)(H,165,204)(H,166,205)(H,167,206)(H,168,199)(H,169,207)(H,170,209)(H,171,201)(H,172,185)(H,173,202)(H,186,187)(H,188,189)(H,212,213)(H4,147,148,152)(H4,149,150,153)/b174-73+/t69-,70+,71+,72-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,108?,113-,114-,115-,116+,141-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(N[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)C(C)NC(=O)C(NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)C)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(N[H])C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] NTFVKPVGJRSFJE-BBQPPGDHSA-N . PDC_00217 H-TFFYGGSRGK(Dau=Aoa-VAGG)RNNFKTEEY-OH Investigative . 3168.386 . C145H199N35O46 1339.73 3166.430844 -12.8755 226 44 49 99 "InChI=1S/C145H199N35O46/c1-70(2)118(178-109(193)69-224-180-75(7)145(222)61-84-114(101(62-145)226-112-58-85(147)120(198)74(6)225-112)124(202)116-115(122(84)200)121(199)83-31-22-36-100(223-8)113(83)123(116)201)140(218)163-71(3)125(203)160-64-105(189)158-63-104(188)155-50-21-19-33-87(164-108(192)67-162-126(204)86(34-23-51-156-143(151)152)166-138(216)99(68-181)165-107(191)66-159-106(190)65-161-127(205)92(56-79-37-41-81(184)42-38-79)171-134(212)94(54-77-27-14-10-15-28-77)172-135(213)95(55-78-29-16-11-17-30-78)176-139(217)117(150)72(4)182)128(206)167-89(35-24-52-157-144(153)154)129(207)174-96(59-102(148)186)137(215)175-97(60-103(149)187)136(214)173-93(53-76-25-12-9-13-26-76)133(211)168-88(32-18-20-49-146)132(210)179-119(73(5)183)141(219)170-91(46-48-111(196)197)130(208)169-90(45-47-110(194)195)131(209)177-98(142(220)221)57-80-39-43-82(185)44-40-80/h9-17,22,25-31,36-44,70-74,85-99,101,112,117-120,181-185,198,200,202,222H,18-21,23-24,32-35,45-69,146-147,150H2,1-8H3,(H2,148,186)(H2,149,187)(H,155,188)(H,158,189)(H,159,190)(H,160,203)(H,161,205)(H,162,204)(H,163,218)(H,164,192)(H,165,191)(H,166,216)(H,167,206)(H,168,211)(H,169,208)(H,170,219)(H,171,212)(H,172,213)(H,173,214)(H,174,207)(H,175,215)(H,176,217)(H,177,209)(H,178,193)(H,179,210)(H,194,195)(H,196,197)(H,220,221)(H4,151,152,156)(H4,153,154,157)/b180-75+/t71-,72+,73+,74-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,101-,112?,117-,118-,119-,120+,145-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(N[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)C)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(N[H])C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] JFCWIZRXTDLBCL-UWVBLPILSA-N . PDC_00218 H-TFFYGGSRGKRNNFK(Dau=Aoa)TEEY-OH Investigative . 2884.07 . C133H179N31O42 1223.33 2882.282389 -10.7534 206 40 45 90 "InChI=1S/C133H179N31O42/c1-65(166)108(138)128(198)161-88(52-71-26-13-8-14-27-71)124(194)157-87(51-70-24-11-7-12-25-70)123(193)156-85(53-72-34-38-74(168)39-35-72)116(186)147-60-97(172)146-61-98(173)150-92(63-165)127(197)151-79(31-20-48-144-131(139)140)115(185)148-62-99(174)149-80(29-15-17-46-134)117(187)152-82(32-21-49-145-132(141)142)118(188)159-89(56-95(136)170)126(196)160-90(57-96(137)171)125(195)158-86(50-69-22-9-6-10-23-69)122(192)153-81(121(191)163-109(66(2)167)129(199)155-84(43-45-102(178)179)119(189)154-83(42-44-101(176)177)120(190)162-91(130(200)201)54-73-36-40-75(169)41-37-73)30-16-18-47-143-100(175)64-204-164-68(4)133(202)58-77-105(94(59-133)206-103-55-78(135)110(180)67(3)205-103)114(184)107-106(112(77)182)111(181)76-28-19-33-93(203-5)104(76)113(107)183/h6-14,19,22-28,33-41,65-67,78-92,94,103,108-110,165-169,180,182,184,202H,15-18,20-21,29-32,42-64,134-135,138H2,1-5H3,(H2,136,170)(H2,137,171)(H,143,175)(H,146,172)(H,147,186)(H,148,185)(H,149,174)(H,150,173)(H,151,197)(H,152,187)(H,153,192)(H,154,189)(H,155,199)(H,156,193)(H,157,194)(H,158,195)(H,159,188)(H,160,196)(H,161,198)(H,162,190)(H,163,191)(H,176,177)(H,178,179)(H,200,201)(H4,139,140,144)(H4,141,142,145)/b164-68+/t65-,66-,67+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,94+,103?,108+,109+,110-,133+/m1/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(N[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(N[H])C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] CFBVLYRVXFYTPK-YONDEFLYSA-N . PDC_00219 I-1 (NPNWGRSWYNQRFKGC=(-SS-O-COO-CPT)GRIKPRKGYTR) Investigative . 3777.288 . C171H243N53O42S2 1583.98 3774.794961 -13.2702 268 49 54 122 "InChI=1S/C171H243N53O42S2/c1-5-89(3)137(158(255)211-115(39-18-21-59-174)162(259)223-66-28-46-127(223)156(253)210-113(43-25-63-193-168(186)187)145(242)206-108(37-16-19-57-172)140(237)197-83-135(235)203-117(70-92-47-51-98(227)52-48-92)154(251)221-138(90(4)226)159(256)212-116(163(260)261)44-26-64-194-169(188)189)220-148(245)111(41-23-61-191-166(182)183)202-134(234)82-200-143(240)125(88-268-267-68-67-264-170(263)266-171(6-2)103-75-128-139-97(72-94-31-10-13-34-105(94)205-139)85-224(128)160(257)102(103)87-265-164(171)262)204-136(236)84-198-141(238)109(38-17-20-58-173)207-149(246)118(69-91-29-8-7-9-30-91)213-146(243)112(42-24-62-192-167(184)185)208-147(244)114(55-56-129(176)229)209-152(249)122(77-131(178)231)217-150(247)119(71-93-49-53-99(228)54-50-93)214-151(248)121(74-96-80-196-107-36-15-12-33-101(96)107)216-155(252)124(86-225)219-144(241)110(40-22-60-190-165(180)181)201-133(233)81-199-142(239)120(73-95-79-195-106-35-14-11-32-100(95)106)215-153(250)123(78-132(179)232)218-157(254)126-45-27-65-222(126)161(258)104(175)76-130(177)230/h7-15,29-36,47-54,72,75,79-80,89-90,104,108-127,137-138,195-196,225-228H,5-6,16-28,37-46,55-71,73-74,76-78,81-88,172-175H2,1-4H3,(H2,176,229)(H2,177,230)(H2,178,231)(H2,179,232)(H,197,237)(H,198,238)(H,199,239)(H,200,240)(H,201,233)(H,202,234)(H,203,235)(H,204,236)(H,206,242)(H,207,246)(H,208,244)(H,209,249)(H,210,253)(H,211,255)(H,212,256)(H,213,243)(H,214,248)(H,215,250)(H,216,252)(H,217,247)(H,218,254)(H,219,241)(H,220,245)(H,221,251)(H,260,261)(H4,180,181,190)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t89-,90+,104-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,137-,138-,171?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])N[H])C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)NCC(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])N[H])C(=O)NCC(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NCC(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)O[H])C(C)CC OGRWRBYBRIQPRK-XUFPEGJCSA-N . PDC_00220 I-2 (NPNWGRSWYNQRFKGC=(-SS-COO-CPT)GRIKPRKGYTR) Investigative . 3761.289 . C171H243N53O41S2 1574.75 3758.800046 -13.4901 267 49 53 122 "InChI=1S/C171H243N53O41S2/c1-5-89(3)138(159(256)211-115(39-18-21-60-174)163(260)223-67-28-46-127(223)157(254)210-113(43-25-64-193-169(186)187)146(243)206-108(37-16-19-58-172)141(238)197-83-135(235)203-117(70-92-47-51-98(227)52-48-92)155(252)221-139(90(4)226)160(257)212-116(164(261)262)44-26-65-194-170(188)189)220-149(246)111(41-23-62-191-167(182)183)202-134(234)82-200-144(241)125(88-267-266-68-57-137(237)265-171(6-2)103-75-128-140-97(72-94-31-10-13-34-105(94)205-140)85-224(128)161(258)102(103)87-264-165(171)263)204-136(236)84-198-142(239)109(38-17-20-59-173)207-150(247)118(69-91-29-8-7-9-30-91)213-147(244)112(42-24-63-192-168(184)185)208-148(245)114(55-56-129(176)229)209-153(250)122(77-131(178)231)217-151(248)119(71-93-49-53-99(228)54-50-93)214-152(249)121(74-96-80-196-107-36-15-12-33-101(96)107)216-156(253)124(86-225)219-145(242)110(40-22-61-190-166(180)181)201-133(233)81-199-143(240)120(73-95-79-195-106-35-14-11-32-100(95)106)215-154(251)123(78-132(179)232)218-158(255)126-45-27-66-222(126)162(259)104(175)76-130(177)230/h7-15,29-36,47-54,72,75,79-80,89-90,104,108-127,138-139,195-196,225-228H,5-6,16-28,37-46,55-71,73-74,76-78,81-88,172-175H2,1-4H3,(H2,176,229)(H2,177,230)(H2,178,231)(H2,179,232)(H,197,238)(H,198,239)(H,199,240)(H,200,241)(H,201,233)(H,202,234)(H,203,235)(H,204,236)(H,206,243)(H,207,247)(H,208,245)(H,209,250)(H,210,254)(H,211,256)(H,212,257)(H,213,244)(H,214,249)(H,215,251)(H,216,253)(H,217,248)(H,218,255)(H,219,242)(H,220,246)(H,221,252)(H,261,262)(H4,180,181,190)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t89-,90+,104-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,138-,139-,171?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])N[H])C(=O)NCC(=O)N[C@@H](CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)NCC(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])N[H])C(=O)NCC(=O)NC(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NCC(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)O[H])C(C)CC DIFSZSUNXZSPBG-NCDHONRTSA-N . PDC_00221 I-3 (NPNWGRSWYNQRFKGC=(-S-Maleimide-CPT)GRIKPRKGYTR) Investigative . 3868.376 . C178H252N54O43S 1612.13 3865.891304 -13.8405 276 49 54 125 "InChI=1S/C178H252N54O43S/c1-5-93(3)144(165(265)218-119(42-20-23-63-181)169(269)230-71-31-49-131(230)163(263)217-117(46-28-67-200-176(193)194)152(252)213-112(40-18-21-61-179)147(247)204-87-140(243)210-121(73-96-51-55-102(235)56-52-96)161(261)228-145(94(4)234)166(266)219-120(171(271)272)47-29-68-201-177(195)196)227-155(255)115(44-26-65-198-174(189)190)209-139(242)86-207-150(250)129(92-276-133-82-142(245)231(170(133)270)69-24-8-11-50-143(246)275-178(6-2)107-78-132-146-101(75-98-34-12-15-37-109(98)212-146)89-232(132)167(267)106(107)91-274-172(178)273)211-141(244)88-205-148(248)113(41-19-22-62-180)214-156(256)122(72-95-32-9-7-10-33-95)220-153(253)116(45-27-66-199-175(191)192)215-154(254)118(59-60-134(183)237)216-159(259)126(80-136(185)239)224-157(257)123(74-97-53-57-103(236)58-54-97)221-158(258)125(77-100-84-203-111-39-17-14-36-105(100)111)223-162(262)128(90-233)226-151(251)114(43-25-64-197-173(187)188)208-138(241)85-206-149(249)124(76-99-83-202-110-38-16-13-35-104(99)110)222-160(260)127(81-137(186)240)225-164(264)130-48-30-70-229(130)168(268)108(182)79-135(184)238/h7,9-10,12-17,32-39,51-58,75,78,83-84,93-94,108,112-131,133,144-145,202-203,233-236H,5-6,8,11,18-31,40-50,59-74,76-77,79-82,85-92,179-182H2,1-4H3,(H2,183,237)(H2,184,238)(H2,185,239)(H2,186,240)(H,204,247)(H,205,248)(H,206,249)(H,207,250)(H,208,241)(H,209,242)(H,210,243)(H,211,244)(H,213,252)(H,214,256)(H,215,254)(H,216,259)(H,217,263)(H,218,265)(H,219,266)(H,220,253)(H,221,258)(H,222,260)(H,223,262)(H,224,257)(H,225,264)(H,226,251)(H,227,255)(H,228,261)(H,271,272)(H4,187,188,197)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)/t93-,94+,108-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,133?,144-,145-,178?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])N[H])C(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(=O)NCC(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)NCC(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])N[H])C(=O)NCC(=O)NC(CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NCC(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)O[H])C(C)CC MTIWLNFBSNGGOY-DNSSZYGLSA-N . PDC_00222 I-4 (NPNWGRSWYNQRFKGC=(-SS-O-COO-CPT)GC=(-SS-O-COO-CPT)GRIKPRKGYTR) Investigative . 4387.958 . C199H269N57O50S4 1738.9 4384.914167 -11.0337 310 51 66 134 "InChI=1S/C199H269N57O50S4/c1-6-103(4)159(182(289)242-134(45-22-25-65-202)187(294)254-72-32-52-147(254)180(287)241-132(49-29-69-221-194(214)215)169(276)237-127(43-20-23-63-200)163(270)225-93-156(267)232-136(78-106-53-57-114(259)58-54-106)178(285)252-160(104(5)258)183(290)243-135(188(295)296)50-30-70-222-195(216)217)251-172(279)130(47-27-67-219-192(210)211)231-155(266)92-228-166(273)144(101-309-307-75-73-301-196(299)305-198(7-2)120-84-148-161-112(80-108-35-12-16-39-123(108)235-161)96-255(148)184(291)118(120)99-303-189(198)297)234-158(269)95-229-167(274)145(102-310-308-76-74-302-197(300)306-199(8-3)121-85-149-162-113(81-109-36-13-17-40-124(109)236-162)97-256(149)185(292)119(121)100-304-190(199)298)233-157(268)94-226-164(271)128(44-21-24-64-201)238-173(280)137(77-105-33-10-9-11-34-105)244-170(277)131(48-28-68-220-193(212)213)239-171(278)133(61-62-150(204)261)240-176(283)141(87-152(206)263)248-174(281)138(79-107-55-59-115(260)60-56-107)245-175(282)140(83-111-90-224-126-42-19-15-38-117(111)126)247-179(286)143(98-257)250-168(275)129(46-26-66-218-191(208)209)230-154(265)91-227-165(272)139(82-110-89-223-125-41-18-14-37-116(110)125)246-177(284)142(88-153(207)264)249-181(288)146-51-31-71-253(146)186(293)122(203)86-151(205)262/h9-19,33-42,53-60,80-81,84-85,89-90,103-104,122,127-147,159-160,223-224,257-260H,6-8,20-32,43-52,61-79,82-83,86-88,91-102,200-203H2,1-5H3,(H2,204,261)(H2,205,262)(H2,206,263)(H2,207,264)(H,225,270)(H,226,271)(H,227,272)(H,228,273)(H,229,274)(H,230,265)(H,231,266)(H,232,267)(H,233,268)(H,234,269)(H,237,276)(H,238,280)(H,239,278)(H,240,283)(H,241,287)(H,242,289)(H,243,290)(H,244,277)(H,245,282)(H,246,284)(H,247,286)(H,248,281)(H,249,288)(H,250,275)(H,251,279)(H,252,285)(H,295,296)(H4,208,209,218)(H4,210,211,219)(H4,212,213,220)(H4,214,215,221)(H4,216,217,222)/t103-,104+,122-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,159-,160-,198?,199?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])N[H])C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)NCC(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])N[H])C(=O)NCC(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NCC(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)O[H])C(C)CC OARQBKZOBGRCTK-TYAZZZDJSA-N . PDC_00223 I-5 (NPNWGRSWYNQRFKGC=(-SS-COO-CPT)GC=(-SS-COO-CPT)GRIKPRKGYTR) Investigative . 4355.96 . C199H269N57O48S4 1720.44 4352.924337 -11.4735 308 51 64 134 "InChI=1S/C199H269N57O48S4/c1-6-103(4)161(184(291)242-134(45-22-25-67-202)189(296)254-74-32-52-147(254)182(289)241-132(49-29-71-221-196(214)215)171(278)237-127(43-20-23-65-200)165(272)225-93-156(267)232-136(78-106-53-57-114(259)58-54-106)180(287)252-162(104(5)258)185(292)243-135(190(297)298)50-30-72-222-197(216)217)251-174(281)130(47-27-69-219-194(210)211)231-155(266)92-228-168(275)144(101-307-305-75-63-159(270)303-198(7-2)120-84-148-163-112(80-108-35-12-16-39-123(108)235-163)96-255(148)186(293)118(120)99-301-191(198)299)234-158(269)95-229-169(276)145(102-308-306-76-64-160(271)304-199(8-3)121-85-149-164-113(81-109-36-13-17-40-124(109)236-164)97-256(149)187(294)119(121)100-302-192(199)300)233-157(268)94-226-166(273)128(44-21-24-66-201)238-175(282)137(77-105-33-10-9-11-34-105)244-172(279)131(48-28-70-220-195(212)213)239-173(280)133(61-62-150(204)261)240-178(285)141(87-152(206)263)248-176(283)138(79-107-55-59-115(260)60-56-107)245-177(284)140(83-111-90-224-126-42-19-15-38-117(111)126)247-181(288)143(98-257)250-170(277)129(46-26-68-218-193(208)209)230-154(265)91-227-167(274)139(82-110-89-223-125-41-18-14-37-116(110)125)246-179(286)142(88-153(207)264)249-183(290)146-51-31-73-253(146)188(295)122(203)86-151(205)262/h9-19,33-42,53-60,80-81,84-85,89-90,103-104,122,127-147,161-162,223-224,257-260H,6-8,20-32,43-52,61-79,82-83,86-88,91-102,200-203H2,1-5H3,(H2,204,261)(H2,205,262)(H2,206,263)(H2,207,264)(H,225,272)(H,226,273)(H,227,274)(H,228,275)(H,229,276)(H,230,265)(H,231,266)(H,232,267)(H,233,268)(H,234,269)(H,237,278)(H,238,282)(H,239,280)(H,240,285)(H,241,289)(H,242,291)(H,243,292)(H,244,279)(H,245,284)(H,246,286)(H,247,288)(H,248,283)(H,249,290)(H,250,277)(H,251,281)(H,252,287)(H,297,298)(H4,208,209,218)(H4,210,211,219)(H4,212,213,220)(H4,214,215,221)(H4,216,217,222)/t103-,104+,122-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,161-,162-,198?,199?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])N[H])C(=O)NCC(=O)N[C@@H](CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)NCC(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])N[H])C(=O)NCC(=O)NC(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)NC(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NCC(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)O[H])C(C)CC LXFIDSNBZPSICF-BLNVGWGYSA-N . PDC_00224 I-6 (NPNWGRSWYNQRFKGC=(-S-Maleimide-CPT)GC=(-S-Maleimide-CPT)GRIKPRKGYTR) Investigative . 4570.134 . C213H287N59O52S2 1795.2 4567.106852 -12.1743 326 51 66 140 "InChI=1S/C213H287N59O52S2/c1-6-111(4)173(196(309)256-142(51-26-29-73-216)201(314)268-82-38-58-155(268)194(307)255-140(55-35-77-235-210(228)229)183(296)251-135(49-24-27-71-214)177(290)239-101-166(283)246-144(84-114-61-65-122(275)66-62-114)192(305)266-174(112(5)274)197(310)257-143(204(317)318)56-36-78-236-211(230)231)265-186(299)138(53-33-75-233-208(224)225)245-165(282)100-242-180(293)152(109-325-158-95-169(286)269(202(158)315)79-30-10-14-59-171(288)323-212(7-2)128-90-156-175-120(86-116-41-16-20-45-131(116)249-175)104-271(156)198(311)126(128)107-321-205(212)319)248-168(285)103-243-181(294)153(110-326-159-96-170(287)270(203(159)316)80-31-11-15-60-172(289)324-213(8-3)129-91-157-176-121(87-117-42-17-21-46-132(117)250-176)105-272(157)199(312)127(129)108-322-206(213)320)247-167(284)102-240-178(291)136(50-25-28-72-215)252-187(300)145(83-113-39-12-9-13-40-113)258-184(297)139(54-34-76-234-209(226)227)253-185(298)141(69-70-160(218)277)254-190(303)149(93-162(220)279)262-188(301)146(85-115-63-67-123(276)68-64-115)259-189(302)148(89-119-98-238-134-48-23-19-44-125(119)134)261-193(306)151(106-273)264-182(295)137(52-32-74-232-207(222)223)244-164(281)99-241-179(292)147(88-118-97-237-133-47-22-18-43-124(118)133)260-191(304)150(94-163(221)280)263-195(308)154-57-37-81-267(154)200(313)130(217)92-161(219)278/h9,12-13,16-23,39-48,61-68,86-87,90-91,97-98,111-112,130,135-155,158-159,173-174,237-238,273-276H,6-8,10-11,14-15,24-38,49-60,69-85,88-89,92-96,99-110,214-217H2,1-5H3,(H2,218,277)(H2,219,278)(H2,220,279)(H2,221,280)(H,239,290)(H,240,291)(H,241,292)(H,242,293)(H,243,294)(H,244,281)(H,245,282)(H,246,283)(H,247,284)(H,248,285)(H,251,296)(H,252,300)(H,253,298)(H,254,303)(H,255,307)(H,256,309)(H,257,310)(H,258,297)(H,259,302)(H,260,304)(H,261,306)(H,262,301)(H,263,308)(H,264,295)(H,265,299)(H,266,305)(H,317,318)(H4,222,223,232)(H4,224,225,233)(H4,226,227,234)(H4,228,229,235)(H4,230,231,236)/t111-,112+,130-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,158?,159?,173-,174-,212?,213?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])N[H])C(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(=O)NCC(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CCCCN[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)NCC(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])N[H])C(=O)NCC(=O)NC(CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(=O)NCC(=O)NC(CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)NC(CCCCN[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NCC(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)O[H])C(C)CC DCTXSNCHTGYWTL-RRVURJIHSA-N . PDC_00225 Kb-CC01 Investigative . 2544.266 . C121H203N29O26S2 888.84 2542.48955 0.6027 178 27 37 92 "InChI=1S/C121H203N29O26S2/c1-21-71(15)96(115(169)141-87(98(130)152)53-65(3)4)148-107(161)85(43-29-35-49-126)138-103(157)81(39-25-31-45-122)135-100(154)74(18)133-108(162)88(54-66(5)6)142-101(155)73(17)131-99(153)72(16)132-109(163)92(58-70(13)14)147-117(171)120(19,20)149-114(168)86(44-30-36-50-127)140-111(165)90(56-68(9)10)145-113(167)93(61-95(129)151)146-106(160)84(42-28-34-48-125)137-104(158)83(41-27-33-47-124)139-110(164)89(55-67(7)8)144-112(166)91(57-69(11)12)143-105(159)82(40-26-32-46-123)136-102(156)79(128)64-178-177-52-51-174-119(173)176-121(22-2)78-60-94-97-76(59-75-37-23-24-38-80(75)134-97)62-150(94)116(170)77(78)63-175-118(121)172/h23-24,37-38,59-60,65-74,79,81-93,96H,21-22,25-36,39-58,61-64,122-128H2,1-20H3,(H2,129,151)(H2,130,152)(H,131,153)(H,132,163)(H,133,162)(H,135,154)(H,136,156)(H,137,158)(H,138,157)(H,139,164)(H,140,165)(H,141,169)(H,142,155)(H,143,159)(H,144,166)(H,145,167)(H,146,160)(H,147,171)(H,148,161)(H,149,168)/t71-,72-,73-,74-,79-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,96-,121-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC [H]NCCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCCCN[H])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC RTFGTRGDNZGNLG-INWOGGMOSA-N . PDC_00226 Kb-CC02 Investigative . 2601.318 . C123H206N30O27S2 917.94 2599.511013 -0.2811 182 28 38 94 "InChI=1S/C123H206N30O27S2/c1-21-72(15)98(117(173)144-88(100(132)156)53-66(3)4)151-109(165)86(43-29-35-49-128)141-106(162)83(40-26-32-46-125)139-102(158)75(18)136-110(166)89(54-67(5)6)145-103(159)74(17)134-101(157)73(16)135-111(167)93(58-71(13)14)150-119(175)122(19,20)152-116(172)87(44-30-36-50-129)143-113(169)91(56-69(9)10)148-115(171)94(61-96(131)154)149-108(164)85(42-28-34-48-127)140-107(163)84(41-27-33-47-126)142-112(168)90(55-68(7)8)147-114(170)92(57-70(11)12)146-105(161)82(39-25-31-45-124)137-97(155)62-133-104(160)80(130)65-182-181-52-51-178-121(177)180-123(22-2)79-60-95-99-77(59-76-37-23-24-38-81(76)138-99)63-153(95)118(174)78(79)64-179-120(123)176/h23-24,37-38,59-60,66-75,80,82-94,98H,21-22,25-36,39-58,61-65,124-130H2,1-20H3,(H2,131,154)(H2,132,156)(H,133,160)(H,134,157)(H,135,167)(H,136,166)(H,137,155)(H,139,158)(H,140,163)(H,141,162)(H,142,168)(H,143,169)(H,144,173)(H,145,159)(H,146,161)(H,147,170)(H,148,171)(H,149,164)(H,150,175)(H,151,165)(H,152,172)/t72-,73-,74-,75-,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,98-,123-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC LREKIRGOCXIINI-NTMSLJNASA-N . PDC_00227 Kb-CC03 Investigative . 2658.37 . C125H209N31O28S2 947.04 2656.532477 -1.1649 186 29 39 96 "InChI=1S/C125H209N31O28S2/c1-21-73(15)100(119(177)147-89(102(134)160)53-67(3)4)154-111(169)87(43-29-35-49-130)144-108(166)84(40-26-32-46-127)142-104(162)76(18)139-112(170)90(54-68(5)6)148-105(163)75(17)137-103(161)74(16)138-113(171)94(58-72(13)14)153-121(179)124(19,20)155-118(176)88(44-30-36-50-131)146-115(173)92(56-70(9)10)151-117(175)95(61-97(133)157)152-110(168)86(42-28-34-48-129)143-109(167)85(41-27-33-47-128)145-114(172)91(55-69(7)8)150-116(174)93(57-71(11)12)149-107(165)83(39-25-31-45-126)140-99(159)63-135-98(158)62-136-106(164)81(132)66-186-185-52-51-182-123(181)184-125(22-2)80-60-96-101-78(59-77-37-23-24-38-82(77)141-101)64-156(96)120(178)79(80)65-183-122(125)180/h23-24,37-38,59-60,67-76,81,83-95,100H,21-22,25-36,39-58,61-66,126-132H2,1-20H3,(H2,133,157)(H2,134,160)(H,135,158)(H,136,164)(H,137,161)(H,138,171)(H,139,170)(H,140,159)(H,142,162)(H,143,167)(H,144,166)(H,145,172)(H,146,173)(H,147,177)(H,148,163)(H,149,165)(H,150,174)(H,151,175)(H,152,168)(H,153,179)(H,154,169)(H,155,176)/t73-,74-,75-,76-,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,100-,125-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)CNC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC XHOUWGCCORVXNU-XDLYVZGVSA-N . PDC_00228 Kb-CC04 Investigative . 2715.422 . C127H212N32O29S2 976.14 2713.553941 -2.0487 190 30 40 98 "InChI=1S/C127H212N32O29S2/c1-21-74(15)102(121(181)150-90(104(136)164)53-68(3)4)157-113(173)88(43-29-35-49-132)147-110(170)85(40-26-32-46-129)145-106(166)77(18)142-114(174)91(54-69(5)6)151-107(167)76(17)140-105(165)75(16)141-115(175)95(58-73(13)14)156-123(183)126(19,20)158-120(180)89(44-30-36-50-133)149-117(177)93(56-71(9)10)154-119(179)96(61-98(135)160)155-112(172)87(42-28-34-48-131)146-111(171)86(41-27-33-47-130)148-116(176)92(55-70(7)8)153-118(178)94(57-72(11)12)152-109(169)84(39-25-31-45-128)143-101(163)64-138-99(161)62-137-100(162)63-139-108(168)82(134)67-190-189-52-51-186-125(185)188-127(22-2)81-60-97-103-79(59-78-37-23-24-38-83(78)144-103)65-159(97)122(182)80(81)66-187-124(127)184/h23-24,37-38,59-60,68-77,82,84-96,102H,21-22,25-36,39-58,61-67,128-134H2,1-20H3,(H2,135,160)(H2,136,164)(H,137,162)(H,138,161)(H,139,168)(H,140,165)(H,141,175)(H,142,174)(H,143,163)(H,145,166)(H,146,171)(H,147,170)(H,148,176)(H,149,177)(H,150,181)(H,151,167)(H,152,169)(H,153,178)(H,154,179)(H,155,172)(H,156,183)(H,157,173)(H,158,180)/t74-,75-,76-,77-,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,127-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC ZYSMGDFBCVMNKD-VOIBOYPFSA-N . PDC_00229 Kb-CC05 Investigative . 2544.266 . C121H203N29O26S2 888.84 2542.48955 0.6027 178 27 37 92 "InChI=1S/C121H203N29O26S2/c1-21-71(15)96(115(169)145-90(57-69(11)12)112(166)146-93(98(130)152)64-178-177-52-51-174-119(173)176-121(22-2)78-60-94-97-76(59-75-37-23-24-39-80(75)134-97)62-150(94)116(170)77(78)63-175-118(121)172)148-106(160)84(43-29-35-49-126)137-103(157)81(40-26-32-46-123)135-100(154)74(18)133-107(161)86(53-65(3)4)140-101(155)73(17)131-99(153)72(16)132-108(162)91(58-70(13)14)147-117(171)120(19,20)149-114(168)85(44-30-36-50-127)139-110(164)89(56-68(9)10)143-113(167)92(61-95(129)151)144-105(159)83(42-28-34-48-125)136-104(158)82(41-27-33-47-124)138-109(163)88(55-67(7)8)142-111(165)87(54-66(5)6)141-102(156)79(128)38-25-31-45-122/h23-24,37,39,59-60,65-74,79,81-93,96H,21-22,25-36,38,40-58,61-64,122-128H2,1-20H3,(H2,129,151)(H2,130,152)(H,131,153)(H,132,162)(H,133,161)(H,135,154)(H,136,158)(H,137,157)(H,138,163)(H,139,164)(H,140,155)(H,141,156)(H,142,165)(H,143,167)(H,144,159)(H,145,169)(H,146,166)(H,147,171)(H,148,160)(H,149,168)/t71-,72-,73-,74-,79-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,96-,121-/m0/s1" [H]NCCCC[C@H](N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O)[C@@H](C)CC [H]NCCCCC(N[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O)C(C)CC AMVDGKPNXCBEKO-INWOGGMOSA-N . PDC_00230 Kb-CC06 Investigative . 2602.302 . C123H205N29O28S2 912.15 2600.495029 0.3182 182 28 38 94 "InChI=1S/C123H205N29O28S2/c1-21-72(15)98(116(171)148-87(53-66(3)4)104(159)132-62-97(154)136-94(118(173)174)65-182-181-52-51-178-121(177)180-123(22-2)79-60-95-99-77(59-76-37-23-24-39-81(76)137-99)63-152(95)117(172)78(79)64-179-120(123)176)150-108(163)85(43-29-35-49-128)140-105(160)82(40-26-32-46-125)138-101(156)75(18)135-109(164)88(54-67(5)6)143-102(157)74(17)133-100(155)73(16)134-110(165)92(58-71(13)14)149-119(175)122(19,20)151-115(170)86(44-30-36-50-129)142-112(167)91(57-70(11)12)146-114(169)93(61-96(131)153)147-107(162)84(42-28-34-48-127)139-106(161)83(41-27-33-47-126)141-111(166)90(56-69(9)10)145-113(168)89(55-68(7)8)144-103(158)80(130)38-25-31-45-124/h23-24,37,39,59-60,66-75,80,82-94,98H,21-22,25-36,38,40-58,61-65,124-130H2,1-20H3,(H2,131,153)(H,132,159)(H,133,155)(H,134,165)(H,135,164)(H,136,154)(H,138,156)(H,139,161)(H,140,160)(H,141,166)(H,142,167)(H,143,157)(H,144,158)(H,145,168)(H,146,169)(H,147,162)(H,148,171)(H,149,175)(H,150,163)(H,151,170)(H,173,174)/t72-,73-,74-,75-,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,98-,123-/m0/s1" [H]NCCCC[C@H](N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)O)[C@@H](C)CC [H]NCCCCC(N[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)O)C(C)CC ZJSFQGRQPMCWOP-NTMSLJNASA-N . PDC_00231 Kb-CC07 Investigative . 2659.354 . C125H208N30O29S2 941.25 2657.516493 -0.5656 186 29 39 96 "InChI=1S/C125H208N30O29S2/c1-21-73(15)100(118(175)151-88(53-67(3)4)106(163)135-62-98(157)134-63-99(158)139-95(120(177)178)66-186-185-52-51-182-123(181)184-125(22-2)80-60-96-101-78(59-77-37-23-24-39-82(77)140-101)64-155(96)119(176)79(80)65-183-122(125)180)153-110(167)86(43-29-35-49-130)143-107(164)83(40-26-32-46-127)141-103(160)76(18)138-111(168)89(54-68(5)6)146-104(161)75(17)136-102(159)74(16)137-112(169)93(58-72(13)14)152-121(179)124(19,20)154-117(174)87(44-30-36-50-131)145-114(171)92(57-71(11)12)149-116(173)94(61-97(133)156)150-109(166)85(42-28-34-48-129)142-108(165)84(41-27-33-47-128)144-113(170)91(56-70(9)10)148-115(172)90(55-69(7)8)147-105(162)81(132)38-25-31-45-126/h23-24,37,39,59-60,67-76,81,83-95,100H,21-22,25-36,38,40-58,61-66,126-132H2,1-20H3,(H2,133,156)(H,134,157)(H,135,163)(H,136,159)(H,137,169)(H,138,168)(H,139,158)(H,141,160)(H,142,165)(H,143,164)(H,144,170)(H,145,171)(H,146,161)(H,147,162)(H,148,172)(H,149,173)(H,150,166)(H,151,175)(H,152,179)(H,153,167)(H,154,174)(H,177,178)/t73-,74-,75-,76-,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,100-,125-/m0/s1" [H]NCCCC[C@H](N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)O)[C@@H](C)CC [H]NCCCCC(N[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)O)C(C)CC ZXPTWKJSFJAMFW-XDLYVZGVSA-N . PDC_00232 Kb-CC08 Investigative . 2716.406 . C127H211N31O30S2 970.35 2714.537956 -1.4494 190 30 40 98 "InChI=1S/C127H211N31O30S2/c1-21-74(15)102(120(179)154-89(53-68(3)4)108(167)138-63-100(161)136-62-99(160)137-64-101(162)142-96(122(181)182)67-190-189-52-51-186-125(185)188-127(22-2)81-60-97-103-79(59-78-37-23-24-39-83(78)143-103)65-158(97)121(180)80(81)66-187-124(127)184)156-112(171)87(43-29-35-49-132)146-109(168)84(40-26-32-46-129)144-105(164)77(18)141-113(172)90(54-69(5)6)149-106(165)76(17)139-104(163)75(16)140-114(173)94(58-73(13)14)155-123(183)126(19,20)157-119(178)88(44-30-36-50-133)148-116(175)93(57-72(11)12)152-118(177)95(61-98(135)159)153-111(170)86(42-28-34-48-131)145-110(169)85(41-27-33-47-130)147-115(174)92(56-71(9)10)151-117(176)91(55-70(7)8)150-107(166)82(134)38-25-31-45-128/h23-24,37,39,59-60,68-77,82,84-96,102H,21-22,25-36,38,40-58,61-67,128-134H2,1-20H3,(H2,135,159)(H,136,161)(H,137,160)(H,138,167)(H,139,163)(H,140,173)(H,141,172)(H,142,162)(H,144,164)(H,145,169)(H,146,168)(H,147,174)(H,148,175)(H,149,165)(H,150,166)(H,151,176)(H,152,177)(H,153,170)(H,154,179)(H,155,183)(H,156,171)(H,157,178)(H,181,182)/t74-,75-,76-,77-,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,127-/m0/s1" [H]NCCCC[C@H](N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)O)[C@@H](C)CC [H]NCCCCC(N[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)O)C(C)CC YOXMBWFPZAVGHM-VOIBOYPFSA-N . PDC_00233 KYL-TGX Investigative . 2847.232 . C137H192N32O35 1023.22 2845.422786 -5.82488 204 34 42 93 "InChI=1S/C137H192N32O35/c1-12-78(9)117(165-128(193)100(60-85-64-142-73-147-85)157-134(199)116(76(6)7)164-132(197)107(72-173)161-127(192)101(61-115(182)183)155-133(198)108-29-22-46-168(108)136(201)102(58-83-34-40-89(176)41-35-83)158-119(184)79(10)148-124(189)96(53-74(2)3)153-126(191)97(56-81-30-36-87(174)37-31-81)152-120(185)92(140)26-18-20-44-138)135(200)156-99(59-84-63-143-93-27-17-16-25-90(84)93)121(186)146-66-112(179)144-65-111(178)145-67-113(180)149-104(69-170)129(194)162-105(70-171)130(195)150-94(28-19-21-45-139)122(187)154-98(57-82-32-38-88(175)39-33-82)125(190)151-95(42-43-109(141)177)123(188)160-106(71-172)131(196)159-103(54-75(4)5)137(202)204-52-49-167(86-23-14-13-15-24-86)80(11)91-55-77(8)68-169-114(181)62-110(163-118(91)169)166-47-50-203-51-48-166/h13-17,23-25,27,30-41,55,62-64,68,73-76,78-80,92,94-108,116-117,143,170-176H,12,18-22,26,28-29,42-54,56-61,65-67,69-72,138-140H2,1-11H3,(H2,141,177)(H,142,147)(H,144,179)(H,145,178)(H,146,186)(H,148,189)(H,149,180)(H,150,195)(H,151,190)(H,152,185)(H,153,191)(H,154,187)(H,155,198)(H,156,200)(H,157,199)(H,158,184)(H,159,196)(H,160,188)(H,161,192)(H,162,194)(H,164,197)(H,165,193)(H,182,183)/t78-,79-,80?,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,116-,117-/m0/s1" [H]NCCCC[C@H](N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO[H])C(=O)N[C@H](C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CC(C)C)C(=O)OCCN(c1ccccc1)C(C)c1cc(C)cn2c(=O)cc(N3CCOCC3)nc12)[C@@H](C)CC)C(C)C [H]NCCCCC(N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CO[H])C(=O)NC(C(=O)NC(Cc1cn([H])cn1)C(=O)NC([H])(C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)NC(CCCCN[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCC(=O)N[H])C(=O)NC(CO[H])C(=O)NC(CC(C)C)C(=O)OCCN(c1ccccc1)C(C)c1cc(C)cn2c(=O)cc(N3CCOCC3)nc12)C(C)CC)C(C)C NOIXZPRIFRLNNC-MJDLDVSKSA-N . PDC_00234 L-Leu-12ADT Investigative . . . . . . . . . . . . . . . . PDC_00235 LWJ-M30 Investigative . 1817.601 . C80H126ClN21O21S2 644.04 1815.85671 -1.7436 125 18 28 51 "InChI=1S/C80H126ClN21O21S2/c1-44-19-16-25-60(120-9)80(118)38-59(121-78(117)99-80)45(2)67-79(5,123-67)61(37-64(105)101(7)57-34-48(33-44)35-58(119-8)66(57)81)122-76(116)47(4)100(6)63(104)26-32-124-125-42-55(75(114)115)98-72(111)52(22-12-15-29-84)95-71(110)53(23-17-30-89-77(86)87)97-74(113)56-24-18-31-102(56)65(106)41-90-69(108)50(20-10-13-27-82)94-68(107)46(3)92-70(109)51(21-11-14-28-83)96-73(112)54(93-62(103)39-85)36-49-40-88-43-91-49/h16,19,25,34-35,40,43,45-47,50-56,59-61,67,118H,10-15,17-18,20-24,26-33,36-39,41-42,82-85H2,1-9H3,(H,88,91)(H,90,108)(H,92,109)(H,93,103)(H,94,107)(H,95,110)(H,96,112)(H,97,113)(H,98,111)(H,99,117)(H,114,115)(H4,86,87,89)/b25-16+,44-19+/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,59+,60-,61+,67+,79+,80+/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)CN[H])C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CSSCCC(=O)N(C)[C@H](C)C(=O)O[C@@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@H](OC)[C@]2(O)C[C@@]([H])(OC(=O)N2)[C@H](C)[C@H]2O[C@@]21C)C(=O)O [H]NCCCCC(NC(=O)C(C)NC(=O)C(CCCCN[H])NC(=O)C(Cc1cn([H])cn1)NC(=O)CN[H])C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC(CSSCCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC([H])(OC(=O)N2)C(C)C2OC12C)C(=O)O OIZQCZILMNGKBH-YANDRRDPSA-N . PDC_00236 M1-PTX Investigative . 3924.334 . C194H252N34O54 1391.27 3921.801814 -1.9678 282 36 57 99 "InChI=1S/C194H252N34O54/c1-18-102(4)149(175(260)217-124(178(263)264)70-48-84-209-186(203)204)225-144(243)98-212-165(250)120(67-45-81-206-183(197)198)214-169(254)125(86-101(2)3)218-170(255)127(87-110-50-27-19-28-51-110)220-172(257)130(91-139(196)238)222-173(258)129(90-138(195)237)221-168(253)122(68-46-82-207-184(199)200)215-167(252)121(66-43-44-80-205-140(239)76-78-145(244)277-155(151(113-54-31-21-32-55-113)226-163(248)115-58-35-23-36-59-115)181(267)275-132-94-193(269)161(279-179(265)117-62-39-25-40-63-117)157-189(16,134(235)92-136-191(157,99-271-136)281-108(10)232)159(246)153(273-106(8)230)147(103(132)5)187(193,12)13)216-174(259)131-71-49-85-228(131)177(262)123(69-47-83-208-185(201)202)213-143(242)97-210-142(241)96-211-166(251)126(89-112-72-74-119(234)75-73-112)219-171(256)128(88-111-52-29-20-30-53-111)223-176(261)150(105(7)229)224-141(240)77-79-146(245)278-156(152(114-56-33-22-34-57-114)227-164(249)116-60-37-24-38-61-116)182(268)276-133-95-194(270)162(280-180(266)118-64-41-26-42-65-118)158-190(17,135(236)93-137-192(158,100-272-137)282-109(11)233)160(247)154(274-107(9)231)148(104(133)6)188(194,14)15/h19-42,50-65,72-75,101-102,105,120-137,149-158,161-162,229,234-236,269-270H,18,43-49,66-71,76-100H2,1-17H3,(H2,195,237)(H2,196,238)(H,205,239)(H,210,241)(H,211,251)(H,212,250)(H,213,242)(H,214,254)(H,215,252)(H,216,259)(H,217,260)(H,218,255)(H,219,256)(H,220,257)(H,221,253)(H,222,258)(H,223,261)(H,224,240)(H,225,243)(H,226,248)(H,227,249)(H,263,264)(H4,197,198,206)(H4,199,200,207)(H4,201,202,208)(H4,203,204,209)/t102-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136+,137+,149-,150-,151-,152-,153+,154+,155+,156+,157-,158-,161-,162-,189+,190+,191-,192-,193+,194+/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@@H](C)O[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)CC [H]NC(=O)CC(NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(C)O[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NCC(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)CC MWWCVXSOEDLCOK-XWVMENLXSA-N . PDC_00237 M1-RGD-PTX Investigative . 4339.741 . C209H277N41O61 1629.6 4336.98336 -6.8766 311 44 64 115 "InChI=1S/C209H277N41O61/c1-18-108(4)160(189(289)238-130(71-48-86-226-200(218)219)181(281)245-139(104-251)187(287)235-127(69-46-84-224-198(214)215)177(277)230-102-153(266)233-138(192(292)293)95-155(268)269)247-154(267)103-231-176(276)126(68-45-83-223-197(212)213)234-182(282)132(89-107(2)3)239-183(283)134(90-116-51-27-19-28-52-116)241-185(285)137(94-148(211)261)243-186(286)136(93-147(210)260)242-180(280)129(70-47-85-225-199(216)217)236-179(279)128(67-43-44-82-222-149(262)78-80-156(270)306-166(162(119-55-31-21-32-56-119)248-174(274)121-59-35-23-36-60-121)195(296)304-141-98-208(298)172(308-193(294)123-63-39-25-40-64-123)168-204(16,143(258)96-145-206(168,105-300-145)310-114(10)255)170(272)164(302-112(8)253)158(109(141)5)202(208,12)13)237-188(288)140-73-50-88-250(140)191(291)131(72-49-87-227-201(220)221)232-152(265)101-228-151(264)100-229-178(278)133(92-118-74-76-125(257)77-75-118)240-184(284)135(91-117-53-29-20-30-54-117)244-190(290)161(111(7)252)246-150(263)79-81-157(271)307-167(163(120-57-33-22-34-58-120)249-175(275)122-61-37-24-38-62-122)196(297)305-142-99-209(299)173(309-194(295)124-65-41-26-42-66-124)169-205(17,144(259)97-146-207(169,106-301-146)311-115(11)256)171(273)165(303-113(9)254)159(110(142)6)203(209,14)15/h19-42,51-66,74-77,107-108,111,126-146,160-169,172-173,251-252,257-259,298-299H,18,43-50,67-73,78-106H2,1-17H3,(H2,210,260)(H2,211,261)(H,222,262)(H,228,264)(H,229,278)(H,230,277)(H,231,276)(H,232,265)(H,233,266)(H,234,282)(H,235,287)(H,236,279)(H,237,288)(H,238,289)(H,239,283)(H,240,284)(H,241,285)(H,242,280)(H,243,286)(H,244,290)(H,245,281)(H,246,263)(H,247,267)(H,248,274)(H,249,275)(H,268,269)(H,292,293)(H4,212,213,223)(H4,214,215,224)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)/t108-,111+,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146+,160-,161-,162-,163-,164+,165+,166+,167+,168-,169-,172-,173-,204+,205+,206-,207-,208+,209+/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@@H](C)O[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC [H]NC(=O)CC(NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(C)O[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NCC(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)C(C)CC DVKHYPSJSSFWGA-KYJSZMKJSA-N . PDC_00238 M-DM1 Investigative . 3750.947 . C174H283ClN42O45S 1348.48 3748.055674 -5.1887 263 41 50 116 "InChI=1S/C174H283ClN42O45S/c1-32-93(17)138(208-146(231)97(21)190-129(223)61-69-217-134(228)79-124(167(217)252)263-70-62-132(226)214(28)100(24)169(255)261-126-80-133(227)215(29)121-76-103(77-122(258-30)135(121)175)75-92(16)47-43-56-125(259-31)174(257)81-123(260-172(256)213-174)96(20)143-173(126,27)262-143)159(244)188-83-130(224)191-98(22)145(230)206-136(90(12)13)161(246)203-114(71-86(4)5)153(238)197-109(52-39-42-65-178)152(237)207-137(91(14)15)162(247)204-116(73-88(8)9)155(240)211-142(102(26)220)165(250)212-141(101(25)219)160(245)189-84-131(225)193-118(74-89(10)11)166(251)216-68-46-55-120(216)158(243)192-99(23)144(229)201-115(72-87(6)7)154(239)209-140(95(19)34-3)164(249)205-119(85-218)157(242)202-117(78-104-82-187-106-49-36-35-48-105(104)106)156(241)210-139(94(18)33-2)163(248)199-108(51-38-41-64-177)148(233)196-110(53-44-66-185-170(181)182)149(234)194-107(50-37-40-63-176)147(232)195-111(54-45-67-186-171(183)184)150(235)198-112(57-59-127(179)221)151(236)200-113(168(253)254)58-60-128(180)222/h35-36,43,47-49,56,76-77,82,86-91,93-102,107-120,123-126,136-143,187,218-220,257H,32-34,37-42,44-46,50-55,57-75,78-81,83-85,176-178H2,1-31H3,(H2,179,221)(H2,180,222)(H,188,244)(H,189,245)(H,190,223)(H,191,224)(H,192,243)(H,193,225)(H,194,234)(H,195,232)(H,196,233)(H,197,238)(H,198,235)(H,199,248)(H,200,236)(H,201,229)(H,202,242)(H,203,246)(H,204,247)(H,205,249)(H,206,230)(H,207,237)(H,208,231)(H,209,239)(H,210,241)(H,211,240)(H,212,250)(H,213,256)(H,253,254)(H4,181,182,185)(H4,183,184,186)/b56-43+,92-47+/t93-,94-,95-,96+,97-,98-,99-,100-,101+,102+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,123-,124?,125+,126-,136-,137-,138-,139-,140-,141-,142-,143-,173-,174-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)CCN1C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O[H])[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C([H])(NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCCCN[H])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C([H])(NC(=O)C(C)NC(=O)CCN1C(=O)CC(SCCC(=O)N(C)C(C)C(=O)OC2CC(=O)N(C)c3cc(cc(OC)c3Cl)CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC23C)C1=O)C(C)CC)C(C)C)C(C)C)C(C)O[H])C(C)O[H])C(C)CC)C(C)CC)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCC(=O)N[H])C(=O)O LTXPQJGEYUDERE-DVRMUKJVSA-N . PDC_00239 Melflufen Approved . 498.426 . C24H30Cl2FN3O3 84.66 497.1648254 3.2701 33 2 5 13 "InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1" CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1 YQZNKYXGZSVEHI-VXKWHMMOSA-N . PDC_00241 Mipsagargin Discontinued . 1409.541 . C66H100N6O27 529.98 1408.663642 2.3454 99 13 23 46 "InChI=1S/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b36-9-/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+/m0/s1" C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCCCCCCCCCCNC(=O)CC(N)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C1(O)C2OC(=O)C1(C)O UPYNTAIBQVNPIH-ODMLWHIESA-N . PDC_00243 MMC(TMZ)-TOC Investigative . 1625.858 . C73H100N20O19S2 554.34 1624.691503 -5.0259 114 17 29 34 "InChI=1S/C73H100N20O19S2/c1-43(95)56(39-94)82-70(109)58-41-114-113-40-57(69(108)80-54(32-46-16-18-48(97)19-17-46)67(106)81-55(33-47-34-76-51-14-8-7-13-50(47)51)68(107)79-52(15-9-10-21-74)65(104)85-62(44(2)96)72(111)84-58)83-66(105)53(31-45-11-5-4-6-12-45)78-59(99)36-90-25-29-91(37-60(100)101)27-23-89(24-28-92(30-26-90)38-61(102)103)35-49(98)20-22-75-71(110)63-64-86-87-88(3)73(112)93(64)42-77-63/h4-8,11-14,16-19,34,42-44,52-58,62,76,94-97H,9-10,15,20-33,35-41,74H2,1-3H3,(H,75,110)(H,78,99)(H,79,107)(H,80,108)(H,81,106)(H,82,109)(H,83,105)(H,84,111)(H,85,104)(H,100,101)(H,102,103)/t43-,44-,52+,53+,54+,55-,56-,57-,58+,62+/m1/s1" [H]NCCCC[C@@H]1NC(=O)[C@@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)CCNC(=O)c3ncn4c(=O)n(C)nnc34)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@]([H])(CO)[C@@H](C)O[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC1=O [H]NCCCCC1NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)CCNC(=O)c3ncn4c(=O)n(C)nnc34)CCN(CC(=O)O)CC2)CSSCC(C(=O)NC([H])(CO)C(C)O[H])NC(=O)C([H])(C(C)O[H])NC1=O CWDVQFRNAOCPFQ-WEIFIARVSA-N . PDC_00244 MPD3 Investigative . 1793.892 . C87H112N10O31 618.75 1792.749497 2.184 128 15 29 43 "InChI=1S/C87H112N10O31/c1-45(2)67(95-75(113)53(32-35-63(104)105)93-77(115)54(38-64(106)107)92-60(101)42-90-74(112)52(88)26-19-20-36-89-59(100)27-18-13-21-37-97-61(102)33-34-62(97)103)78(116)94-55(39-65(108)109)76(114)91-51-30-28-48(29-31-51)43-122-82(120)125-70(68(49-22-14-11-15-23-49)96-81(119)128-83(5,6)7)80(118)124-56-41-87(121)73(126-79(117)50-24-16-12-17-25-50)71-85(10,72(111)69(110)66(46(56)3)84(87,8)9)57(99)40-58-86(71,44-123-58)127-47(4)98/h11-12,14-17,22-25,28-31,33-34,45,52-58,67-71,73,99,110,121H,13,18-21,26-27,32,35-44,88H2,1-10H3,(H,89,100)(H,90,112)(H,91,114)(H,92,101)(H,93,115)(H,94,116)(H,95,113)(H,96,119)(H,104,105)(H,106,107)(H,108,109)/t52-,53-,54-,55-,56-,57-,58+,67-,68-,69+,70+,71-,73-,85+,86-,87+/m0/s1" [H]N[C@@H](CCCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1)C(C)C [H]NC(CCCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc(COC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(O)C(=C2C)C3(C)C)C(NC(=O)OC(C)(C)C)c2ccccc2)cc1)C(C)C YLNCPMHAPOBAKO-XNOVXRQKSA-N . PDC_00245 mPEG-AAN-PTP-7-CDM-PTX Investigative . 5360.941 . C272H349N25O85S 1601.81 5357.3476 8.9279 383 35 84 139 "InChI=1S/C272H349N25O85S/c1-144(2)123-182(287-247(337)188(129-166-75-49-37-50-76-166)291-248(338)189(130-201(274)309)286-231(321)157(19)279-229(319)156(18)280-239(329)179(273)140-383-194-131-203(311)297(251(194)341)106-103-204(312)364-122-121-363-120-119-362-118-117-361-116-115-360-114-113-359-112-111-358-110-109-357-108-107-298)240(330)277-138-202(310)278-155(17)230(320)284-183(124-145(3)4)243(333)290-187(128-165-73-47-36-48-74-165)246(336)282-180(95-69-71-104-275-236(326)176(149(11)252(342)343)97-100-205(313)374-217(211(167-77-51-38-52-78-167)293-233(323)170-83-57-41-58-84-170)258(351)371-191-135-270(354)226(377-255(348)173-89-63-44-64-90-173)220-264(33,195(306)132-198-267(220,141-365-198)380-162(24)303)223(316)214(368-159(21)300)208(152(191)14)261(270,27)28)241(331)281-158(20)232(322)285-184(125-146(5)6)245(335)292-190(139-299)250(340)283-181(96-70-72-105-276-237(327)177(150(12)253(344)345)98-101-206(314)375-218(212(168-79-53-39-54-80-168)294-234(324)171-85-59-42-60-86-171)259(352)372-192-136-271(355)227(378-256(349)174-91-65-45-66-92-174)221-265(34,196(307)133-199-268(221,142-366-199)381-163(25)304)224(317)215(369-160(22)301)209(153(192)15)262(271,29)30)242(332)288-185(126-147(7)8)244(334)289-186(127-148(9)10)249(339)296-238(328)178(151(13)254(346)347)99-102-207(315)376-219(213(169-81-55-40-56-82-169)295-235(325)172-87-61-43-62-88-172)260(353)373-193-137-272(356)228(379-257(350)175-93-67-46-68-94-175)222-266(35,197(308)134-200-269(222,143-367-200)382-164(26)305)225(318)216(370-161(23)302)210(154(193)16)263(272,31)32/h36-68,73-94,144-148,155-158,179-200,211-222,226-228,298-299,306-308,354-356H,69-72,95-143,273H2,1-35H3,(H2,274,309)(H,275,326)(H,276,327)(H,277,330)(H,278,310)(H,279,319)(H,280,329)(H,281,331)(H,282,336)(H,283,340)(H,284,320)(H,285,322)(H,286,321)(H,287,337)(H,288,332)(H,289,334)(H,290,333)(H,291,338)(H,292,335)(H,293,323)(H,294,324)(H,295,325)(H,342,343)(H,344,345)(H,346,347)(H,296,328,339)/b176-149-,177-150-,178-151-/t155-,156-,157-,158-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194?,195-,196-,197-,198+,199+,200+,211-,212-,213-,214+,215+,216+,217+,218+,219+,220-,221-,222-,226-,227-,228-,264+,265+,266+,267-,268-,269-,270+,271+,272+/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSC1CC(=O)N(CCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO)C1=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)/C(CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)=C(/C)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCCCNC(=O)/C(CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)=C(/C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)/C(CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)=C(/C)C(=O)O [H]NC(=O)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CSC1CC(=O)N(CCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO)C1=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)C(CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)=C(C)C(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO[H])C(=O)NC(CCCCNC(=O)C(CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)=C(C)C(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(=O)C(CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)=C(C)C(=O)O UWRDTDNLPJRKBN-TVYPLLEPSA-N . PDC_00246 MP-P1 Investigative . 1767.157 . C89H131N21O17 643.31 1766.003182 2.18341 127 22 20 51 "InChI=1S/C89H131N21O17/c1-14-53-47(9)61-39-62-50(12)56(27-33-76(116)117)68(99-62)42-67-55(49(11)64(100-67)41-66-54(15-2)48(10)63(98-66)40-65(53)97-61)26-32-75(115)109-77(46(7)8)87(126)104-60(29-31-74(92)114)82(121)102-59(28-30-73(91)113)83(122)106-70(37-45(5)6)85(124)110-78(51(13)112)88(127)103-57(24-19-20-34-90)80(119)101-58(25-21-35-96-89(94)95)81(120)107-71(38-52-22-17-16-18-23-52)84(123)108-72(43-111)86(125)105-69(79(93)118)36-44(3)4/h16-18,22-23,39-42,44-46,51,57-60,69-72,77-78,97-98,111-112H,14-15,19-21,24-38,43,90H2,1-13H3,(H2,91,113)(H2,92,114)(H2,93,118)(H,101,119)(H,102,121)(H,103,127)(H,104,126)(H,105,125)(H,106,122)(H,107,120)(H,108,123)(H,109,115)(H,110,124)(H,116,117)(H4,94,95,96)/b61-39-,62-39-,63-40-,64-41-,65-40-,66-41-,67-42-,68-42-/t51-,57+,58+,59+,60+,69+,70+,71+,72+,77+,78+/m1/s1" [H][C@@](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(C)c4CC)c(C)c3CC)C(C)C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O [H]C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(C)c4CC)c(C)c3CC)C(C)C)(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(C)C)C(N)=O)C(C)O HAVPPAMDTUDLKA-AXBPUPQSSA-N . PDC_00247 MP-P2 Investigative . 1895.332 . C95H143N23O18 698.43 1894.098145 1.79721 136 24 22 57 "InChI=1S/C95H143N23O18/c1-14-57-51(9)66-43-67-53(11)59(72(107-67)46-73-60(30-36-81(124)125)54(12)69(108-73)45-71-58(15-2)52(10)68(106-71)44-70(57)105-66)29-35-80(123)103-38-22-20-26-61(84(100)126)109-89(131)74(40-48(3)4)115-92(134)77(47-119)117-90(132)76(42-56-24-17-16-18-25-56)116-86(128)63(28-23-39-104-95(101)102)110-85(127)62(27-19-21-37-96)113-94(136)83(55(13)120)118-91(133)75(41-49(5)6)114-88(130)64(31-33-78(97)121)111-87(129)65(32-34-79(98)122)112-93(135)82(99)50(7)8/h16-18,24-25,43-46,48-50,55,61-65,74-77,82-83,105-106,119-120H,14-15,19-23,26-42,47,96,99H2,1-13H3,(H2,97,121)(H2,98,122)(H2,100,126)(H,103,123)(H,109,131)(H,110,127)(H,111,129)(H,112,135)(H,113,136)(H,114,130)(H,115,134)(H,116,128)(H,117,132)(H,118,133)(H,124,125)(H4,101,102,104)/b66-43-,67-43-,68-44-,69-45-,70-44-,71-45-,72-46-,73-46-/t55-,61+,62+,63+,64+,65+,74+,75+,76+,77+,82+,83+/m1/s1" [H][C@@](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CC)c4C)c(CC)c3C)C(N)=O)[C@@H](C)O [H]C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)C(C)C)(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CC)c4C)c(CC)c3C)C(N)=O)C(C)O KUTKAFIXELPBDO-CJERWXEXSA-N . PDC_00248 MP-P5 Investigative . 1346.463 . C66H83N13O18 519.83 1345.597903 0.99954 97 17 17 35 "InChI=1S/C66H83N13O18/c1-7-39-31(3)45-25-37-24-36(11-20-57(86)87)48(70-37)28-51-41(33(5)47(73-51)27-50-40(8-2)32(4)46(72-50)26-49(39)71-45)14-19-55(84)74-53(30-80)62(93)69-29-56(85)79-60(34(6)81)66(97)77-42(15-18-54(67)83)63(94)75-43(16-21-58(88)89)64(95)76-44(17-22-59(90)91)65(96)78-52(61(68)92)23-35-9-12-38(82)13-10-35/h9-10,12-13,24-28,34,42-44,52-53,60,71-72,80-82H,7-8,11,14-23,29-30H2,1-6H3,(H2,67,83)(H2,68,92)(H,69,93)(H,74,84)(H,75,94)(H,76,95)(H,77,97)(H,78,96)(H,79,85)(H,86,87)(H,88,89)(H,90,91)/b37-25-,45-25-,46-26-,47-27-,48-28-,49-26-,50-27-,51-28-/t34-,42+,43+,44+,52+,53+,60+/m1/s1" [H][C@@](NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5)c(C)c4CC)c(C)c3CC)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O [H]C(NC(=O)CNC(=O)C(CO)NC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5)c(C)c4CC)c(C)c3CC)(C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O KUPWQSCLGQVPOX-MQWDJWBYSA-N . PDC_00249 MP-P6 Investigative . 1488.665 . C73H97N15O19 574.95 1487.708516 1.00344 107 19 19 41 "InChI=1S/C73H97N15O19/c1-8-42-35(3)51-29-52-37(5)44(57(81-52)32-58-45(18-24-63(95)96)38(6)54(82-58)31-56-43(9-2)36(4)53(80-56)30-55(42)79-51)17-23-61(93)77-27-11-10-12-47(67(76)101)83-72(106)59(28-40-13-15-41(91)16-14-40)87-71(105)50(21-26-65(99)100)85-70(104)49(20-25-64(97)98)84-69(103)48(19-22-60(75)92)86-73(107)66(39(7)90)88-62(94)33-78-68(102)46(74)34-89/h13-16,29-32,39,46-50,59,66,79,82,89-91H,8-12,17-28,33-34,74H2,1-7H3,(H2,75,92)(H2,76,101)(H,77,93)(H,78,102)(H,83,106)(H,84,103)(H,85,104)(H,86,107)(H,87,105)(H,88,94)(H,95,96)(H,97,98)(H,99,100)/b51-29-,52-29-,53-30-,54-31-,55-30-,56-31-,57-32-,58-32-/t39-,46+,47+,48+,49+,50+,59+,66+/m1/s1" [H][C@@](NC(=O)CNC(=O)[C@@H](N)CO)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CC)=C4C)c(CC)c3C)C(N)=O)[C@@H](C)O [H]C(NC(=O)CNC(=O)C(N)CO)(C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CC)=C4C)c(CC)c3C)C(N)=O)C(C)O ZYMNAAHLHXRHDD-YWJGMHOFSA-N . PDC_00250 MTX-cLABL Investigative . 1633.699 . C65H92N20O26S2 732.33 1632.593305 -7.8435 113 23 30 26 "InChI=1S/C65H92N20O26S2/c1-9-26(2)45-58(104)82-47(29(5)88)60(106)76-35(18-43(94)95)54(100)69-21-40(90)73-33(15-17-42(92)93)56(102)71-27(3)52(98)81-46(28(4)87)59(105)77-36(19-44(96)97)57(103)78-37(24-86)55(101)70-22-41(91)74-38(63(110)111)25-112-113-65(6,7)49(61(107)80-45)79-39(89)16-14-34(62(108)109)75-53(99)30-10-12-32(13-11-30)85(8)23-31-20-68-51-48(72-31)50(66)83-64(67)84-51/h10-13,20,26-29,33-38,45-47,49,86-88H,9,14-19,21-25H2,1-8H3,(H,69,100)(H,70,101)(H,71,102)(H,73,90)(H,74,91)(H,75,99)(H,76,106)(H,77,105)(H,78,103)(H,79,89)(H,80,107)(H,81,98)(H,82,104)(H,92,93)(H,94,95)(H,96,97)(H,108,109)(H,110,111)(H4,66,67,68,83,84)/t26-,27-,28+,29+,33-,34-,35-,36-,37-,38-,45-,46-,47-,49+/m0/s1" [H]OC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)CNC1=O [H]OCC1NC(=O)C(CC(=O)O)NC(=O)C([H])(C(C)O[H])NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C([H])(C(C)O[H])NC(=O)C([H])(C(C)CC)NC(=O)C(NC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSCC(C(=O)O)NC(=O)CNC1=O UEIHQFZXKKCHTE-GHBJIGATSA-N . PDC_00251 MTX-cLBEL Investigative . 1802.971 . C74H111N23O26S2 796.73 1801.751203 -6.759 125 25 31 33 "InChI=1S/C74H111N23O26S2/c1-31(2)20-40-60(110)82-38(12-11-19-79-72(76)77)59(109)92-48(71(122)123)30-124-125-74(8,9)55(93-49(101)18-17-39(70(120)121)83-58(108)35-13-15-37(16-14-35)97(10)27-36-26-80-57-54(81-36)56(75)95-73(78)96-57)69(119)89-45(25-52(106)107)65(115)85-42(22-33(5)6)62(112)90-47(29-99)67(117)94-53(34(7)100)68(118)91-46(28-98)66(116)86-41(21-32(3)4)61(111)87-44(24-51(104)105)64(114)88-43(23-50(102)103)63(113)84-40/h13-16,26,31-34,38-48,53,55,98-100H,11-12,17-25,27-30H2,1-10H3,(H,82,110)(H,83,108)(H,84,113)(H,85,115)(H,86,116)(H,87,111)(H,88,114)(H,89,119)(H,90,112)(H,91,118)(H,92,109)(H,93,101)(H,94,117)(H,102,103)(H,104,105)(H,106,107)(H,120,121)(H,122,123)(H4,76,77,79)(H4,75,78,80,95,96)/t34-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,53+,55-/m1/s1" [H]N/C(N)=N/CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@H](CO[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSC[C@@H](C(=O)O)NC1=O [H]NC(N)=NCCCC1NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO[H])NC(=O)C([H])(C(C)O[H])NC(=O)C(CO[H])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSCC(C(=O)O)NC1=O FBNQNHMYDWMKOT-DUKLAJGESA-N . PDC_00252 NLG-RGD Investigative . 1042.125 . C48H63N15O12 415.08 1041.478062 -1.1686 75 12 15 29 "InChI=1S/C48H63N15O12/c49-48(50)54-14-6-11-32(44(70)55-23-41(66)61-35(47(73)74)17-42(67)68)59-40(65)22-56-45(71)33(15-28-19-51-24-57-28)62-46(72)34(16-29-20-52-25-58-29)60-39(64)12-13-43(69)75-38(27-7-2-1-3-8-27)18-36-30-9-4-5-10-31(30)37-21-53-26-63(36)37/h4-5,9-10,19-21,24-27,32-36,38H,1-3,6-8,11-18,22-23H2,(H,51,57)(H,52,58)(H,55,70)(H,56,71)(H,59,65)(H,60,64)(H,61,66)(H,62,72)(H,67,68)(H,73,74)(H4,49,50,54)/t32-,33-,34-,35-,36?,38?/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)CCC(=O)OC(CC1c2ccccc2-c2cncn21)C1CCCCC1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O [H]NC(N)=NCCCC(NC(=O)CNC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1cn([H])cn1)NC(=O)CCC(=O)OC(CC1c2ccccc2-c2cncn21)C1CCCCC1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O APDVUKZPOJJIPA-NMRJMLLHSA-N . PDC_00253 OGF-Gem Investigative . 918.93 . C40H48F2N8O13S 319.7 918.302961 -1.242 64 9 16 23 "InChI=1S/C40H48F2N8O13S/c1-64-16-14-25(37(59)60)48-36(58)27(17-22-5-3-2-4-6-22)47-32(54)20-44-31(53)19-45-35(57)26(18-23-7-9-24(51)10-8-23)46-30(52)11-12-33(55)62-21-28-34(56)40(41,42)38(63-28)50-15-13-29(43)49-39(50)61/h2-10,13,15,25-28,34,38,51,56H,11-12,14,16-21H2,1H3,(H,44,53)(H,45,57)(H,46,52)(H,47,54)(H,48,58)(H,59,60)(H2,43,49,61)/t25?,26?,27?,28-,34-,38-/m1/s1" CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)O CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)C(=O)O NEVJJVUQYMCNBC-MSJDUSKOSA-N . PDC_00254 Omi-hyd-Dex Investigative . 2168.65 . C112H155FN28O16 730.14 2167.215989 2.7493 157 25 22 54 "InChI=1S/C112H155FN28O16/c1-8-62(4)93(115)103(154)135-84(48-61(2)3)97(148)130-82(35-21-45-124-108(120)121)96(147)136-87(52-66-58-127-78-30-15-11-26-72(66)78)104(155)140-46-22-37-90(140)102(153)134-86(51-65-57-126-77-29-14-10-25-71(65)77)99(150)137-88(53-67-59-128-79-31-16-12-27-73(67)79)105(156)141-47-23-36-89(141)101(152)133-85(50-64-56-125-76-28-13-9-24-70(64)76)98(149)131-81(34-20-44-123-107(118)119)94(145)129-80(33-19-43-122-106(116)117)95(146)132-83(32-17-18-42-114)100(151)139-138-91(60-142)112(157)63(5)49-75-74-39-38-68-54-69(143)40-41-109(68,6)111(74,113)92(144)55-110(75,112)7/h9-16,24-31,40-41,54,56-59,61-63,74-75,80-90,92-93,125-128,142,144,157H,8,17-23,32-39,42-53,55,60,114-115H2,1-7H3,(H,129,145)(H,130,148)(H,131,149)(H,132,146)(H,133,152)(H,134,153)(H,135,154)(H,136,147)(H,137,150)(H,139,151)(H4,116,117,122)(H4,118,119,123)(H4,120,121,124)/b138-91+/t62-,63+,74-,75-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,92-,93-,109-,110-,111-,112-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(N[H])[C@@H](C)CC)C(=O)N/N=C(\CO)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C [H]NCCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C1CCCN1C(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C1CCCN1C(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C([H])(N[H])C(C)CC)C(=O)NN=C(CO)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C CMOJRCMRARWKEM-IMVOSJHHSA-N . PDC_00255 Oxali-PtY1 Investigative . 6326.295 . C264H488N54O103PtS2 2133.31 6322.369751 -19.05492 424 58 114 290 "InChI=1S/C254H474N52O97S2.C6H12N2.C2H2O4.C2H4O2.Pt/c1-179(2)162-199(295-238(336)197(36-38-211(258)310)293-236(334)195(32-26-44-276-251(264)265)291-242(340)203(166-183(9)10)299-246(344)222(188(16)308)303-226(324)186(14)285-240(338)201(164-181(5)6)297-244(342)205(168-220(319)320)288-217(316)174-280-228(326)190(255)28-24-42-274-249(260)261)232(330)272-51-56-352-60-64-356-68-72-360-76-80-364-84-88-368-92-96-372-100-104-376-108-112-380-116-120-384-124-128-388-132-136-392-140-144-396-148-152-400-156-160-402-158-154-398-150-146-394-142-138-390-134-130-386-126-122-382-118-114-378-110-106-374-102-98-370-94-90-366-86-82-362-78-74-358-70-66-354-62-58-350-54-49-268-40-22-20-30-193(231(329)271-47-46-270-213(312)35-19-18-34-209-224-208(178-405-209)302-253(347)305-224)290-235(333)194(287-216(315)172-279-214(313)171-283-234(332)207(176-307)301-225(323)185(13)284-215(314)173-282-230(328)192(257)177-404-210-170-219(318)306(248(210)346)53-48-278-254(348)349)31-21-23-41-269-50-55-351-59-63-355-67-71-359-75-79-363-83-87-367-91-95-371-99-103-375-107-111-379-115-119-383-123-127-387-131-135-391-139-143-395-147-151-399-155-159-403-161-157-401-153-149-397-145-141-393-137-133-389-129-125-385-121-117-381-113-109-377-105-101-373-97-93-369-89-85-365-81-77-361-73-69-357-65-61-353-57-52-273-233(331)200(163-180(3)4)296-239(337)198(37-39-212(259)311)294-237(335)196(33-27-45-277-252(266)267)292-243(341)204(167-184(11)12)300-247(345)223(189(17)309)304-227(325)187(15)286-241(339)202(165-182(7)8)298-245(343)206(169-221(321)322)289-218(317)175-281-229(327)191(256)29-25-43-275-250(262)263;7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;1-2(3)4;/h179-210,222-224,268-269,278,307-309H,18-178,255-257H2,1-17H3,(H2,258,310)(H2,259,311)(H,270,312)(H,271,329)(H,272,330)(H,273,331)(H,279,313)(H,280,326)(H,281,327)(H,282,328)(H,283,332)(H,284,314)(H,285,338)(H,286,339)(H,287,315)(H,288,316)(H,289,317)(H,290,333)(H,291,340)(H,292,341)(H,293,334)(H,294,335)(H,295,336)(H,296,337)(H,297,342)(H,298,343)(H,299,344)(H,300,345)(H,301,323)(H,303,324)(H,304,325)(H,319,320)(H,321,322)(H,348,349)(H4,260,261,274)(H4,262,263,275)(H4,264,265,276)(H4,266,267,277)(H2,302,305,347);5-8H,1-4H2;(H,3,4)(H,5,6);1H3,(H,3,4);/q;-2;;;+6/p-4/t185-,186-,187-,188+,189+,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208+,209-,210?,222-,223-,224+;5-,6-;;;/m01.../s1" [H]N[C@@H](CSC1CC(=O)N(CCNC(=O)O[Pt]23(OC(C)=O)(N[C@@H]4CCCC[C@H]4N2)OC(=O)C(=O)O3)C1=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO[H])C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCCNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@]2([H])NC(=O)N[C@@]12[H] [H]NC(CSC1CC(=O)N(CCNC(=O)O[Pt]23(OC(C)=O)(NC4CCCCC4N2)OC(=O)C(=O)O3)C1=O)C(=O)NCC(=O)NC(C)C(=O)NC(CO[H])C(=O)NCC(=O)NCC(=O)NC(CCCCNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCNC(=N)N)C(C)O)C(=O)NC(CCCCNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCNC(=N)N)C(C)O)C(=O)NCCNC(=O)CCCCC1SCC2([H])NC(=O)NC12[H] QFKABZQTXPQLGR-VIMPEBLESA-J . PDC_00256 P-(A5G27)-PTX Investigative . 3746.348 . C187H254N34O46S 1264.31 3743.830218 2.8128 268 38 50 103 "InChI=1S/C187H254N34O46S/c1-25-102(9)148(169(251)218-149(103(10)26-2)168(250)214-130(80-110-49-34-28-35-50-110)164(246)211-128(79-109-47-32-27-33-48-109)162(244)210-126(77-99(3)4)161(243)207-124(156(190)238)58-44-73-197-177(191)192)216-142(234)92-202-159(241)131(85-138(189)230)213-163(245)129(81-111-61-64-116(226)65-62-111)212-166(248)132(94-222)215-167(249)147(101(7)8)217-165(247)127(78-100(5)6)209-160(242)125(59-45-74-198-178(193)194)208-158(240)123(188)57-42-43-72-195-139(231)89-200-141(233)91-205-176(259)184(23,97-183(22,175(258)203-88-105(12)223)95-180(16,17)173(256)196-75-46-76-199-179(268)206-115-63-68-119(122(82-115)170(252)253)145-120-69-66-117(227)83-133(120)263-134-84-118(228)67-70-121(134)145)96-181(18,19)174(257)204-90-140(232)201-93-143(235)221-220-104(11)60-71-144(236)265-152(150(112-51-36-29-37-52-112)219-157(239)113-53-38-30-39-54-113)172(255)264-135-87-187(260)155(266-171(254)114-55-40-31-41-56-114)153-185(24,136(229)86-137-186(153,98-261-137)267-108(15)225)154(237)151(262-107(14)224)146(106(135)13)182(187,20)21/h27-41,47-56,61-70,82-84,99-103,105,123-132,135-137,147-153,155,222-223,226-227,229,260H,25-26,42-46,57-60,71-81,85-98,188H2,1-24H3,(H2,189,230)(H2,190,238)(H,195,231)(H,196,256)(H,200,233)(H,201,232)(H,202,241)(H,203,258)(H,204,257)(H,205,259)(H,207,243)(H,208,240)(H,209,242)(H,210,244)(H,211,246)(H,212,248)(H,213,245)(H,214,250)(H,215,249)(H,216,234)(H,217,247)(H,218,251)(H,219,239)(H,221,235)(H,252,253)(H4,191,192,197)(H4,193,194,198)(H2,199,206,268)/t102-,103-,105?,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,135-,136-,137+,147-,148-,149-,150-,151+,152+,153-,155-,183?,184?,185+,186-,187+/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C(C)(CC(C)(C)C(=O)NCC(=O)NCC(=O)NN=C(C)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)CC(C)(CC(C)(C)C(=O)NCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NCC(C)O)N[H])C(C)C)C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(N)=O)[C@@H](C)CC)[C@@H](C)CC [H]NC(=O)CC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)C(C)(CC(C)(C)C(=O)NCC(=O)NCC(=O)NN=C(C)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)CC(C)(CC(C)(C)C(=O)NCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NCC(C)O)N[H])C(C)C)C(=O)NCC(=O)NC([H])(C(=O)NC([H])(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(N)=O)C(C)CC)C(C)CC OGMMYSPSEKCOIW-LXEIZICHSA-N . PDC_00257 P-(A5G27scrm)-PTX Investigative . 3746.348 . C187H254N34O46S 1264.31 3743.830218 2.8128 268 38 50 103 "InChI=1S/C187H254N34O46S/c1-25-102(9)148(168(250)210-126(156(190)238)85-138(189)230)217-161(243)125(59-45-74-198-178(193)194)209-166(248)132(94-222)215-165(247)131(81-111-61-64-116(226)65-62-111)214-169(251)149(103(10)26-2)218-160(242)124(58-44-73-197-177(191)192)208-162(244)127(77-99(3)4)211-164(246)130(80-110-49-34-28-35-50-110)207-142(234)92-202-159(241)129(79-109-47-32-27-33-48-109)212-163(245)128(78-100(5)6)213-167(249)147(101(7)8)216-158(240)123(188)57-42-43-72-195-139(231)89-200-141(233)91-205-176(259)184(23,97-183(22,175(258)203-88-105(12)223)95-180(16,17)173(256)196-75-46-76-199-179(268)206-115-63-68-119(122(82-115)170(252)253)145-120-69-66-117(227)83-133(120)263-134-84-118(228)67-70-121(134)145)96-181(18,19)174(257)204-90-140(232)201-93-143(235)221-220-104(11)60-71-144(236)265-152(150(112-51-36-29-37-52-112)219-157(239)113-53-38-30-39-54-113)172(255)264-135-87-187(260)155(266-171(254)114-55-40-31-41-56-114)153-185(24,136(229)86-137-186(153,98-261-137)267-108(15)225)154(237)151(262-107(14)224)146(106(135)13)182(187,20)21/h27-41,47-56,61-70,82-84,99-103,105,123-132,135-137,147-153,155,222-223,226-227,229,260H,25-26,42-46,57-60,71-81,85-98,188H2,1-24H3,(H2,189,230)(H2,190,238)(H,195,231)(H,196,256)(H,200,233)(H,201,232)(H,202,241)(H,203,258)(H,204,257)(H,205,259)(H,207,234)(H,208,244)(H,209,248)(H,210,250)(H,211,246)(H,212,245)(H,213,249)(H,214,251)(H,215,247)(H,216,240)(H,217,243)(H,218,242)(H,219,239)(H,221,235)(H,252,253)(H4,191,192,197)(H4,193,194,198)(H2,199,206,268)/t102-,103-,105?,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,135-,136-,137+,147-,148-,149-,150-,151+,152+,153-,155-,183?,184?,185+,186-,187+/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C(C)(CC(C)(C)C(=O)NCC(=O)NCC(=O)NN=C(C)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)CC(C)(CC(C)(C)C(=O)NCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NCC(C)O)N[H])C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(N)=O [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)C(C)(CC(C)(C)C(=O)NCC(=O)NCC(=O)NN=C(C)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)CC(C)(CC(C)(C)C(=O)NCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)NCC(C)O)N[H])C(C)C)C(C)CC)C(C)CC)C(N)=O NISAVSUPKQGALF-LXEIZICHSA-N . PDC_00258 P4-bendamustine Investigative . 1137.09 . C49H71Cl2N13O14 383.18 1135.462049 -3.1095 78 12 17 35 "InChI=1S/C49H71Cl2N13O14/c1-28(68)42(48(76)63-17-5-7-37(63)46(74)58-33(24-65)44(72)59-35(26-67)47(75)64-18-6-8-38(64)49(77)78)60-45(73)34(25-66)57-43(71)32(21-29-23-52-27-54-29)56-41(70)11-4-16-53-40(69)10-3-9-39-55-31-22-30(12-13-36(31)61(39)2)62(19-14-50)20-15-51/h12-13,22-23,27-28,32-35,37-38,42,65-68H,3-11,14-21,24-26H2,1-2H3,(H,52,54)(H,53,69)(H,56,70)(H,57,71)(H,58,74)(H,59,72)(H,60,73)(H,77,78)/t28-,32+,33+,34+,35+,37+,38+,42+/m1/s1" [H]OC[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)CCCNC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O[H] [H]OCC(NC(=O)C(Cc1cn([H])cn1)NC(=O)CCCNC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)O)C(C)O[H] UFAHCYOKHNBFQR-JHHLNQKASA-N . PDC_00259 P4-Bend-PEG-AuNP Investigative . 1137.09 . C49H71Cl2N13O14 383.18 1135.462049 -3.1095 78 12 17 35 "InChI=1S/C49H71Cl2N13O14/c1-28(68)42(48(76)63-17-5-7-37(63)46(74)58-33(24-65)44(72)59-35(26-67)47(75)64-18-6-8-38(64)49(77)78)60-45(73)34(25-66)57-43(71)32(21-29-23-52-27-54-29)56-41(70)11-4-16-53-40(69)10-3-9-39-55-31-22-30(12-13-36(31)61(39)2)62(19-14-50)20-15-51/h12-13,22-23,27-28,32-35,37-38,42,65-68H,3-11,14-21,24-26H2,1-2H3,(H,52,54)(H,53,69)(H,56,70)(H,57,71)(H,58,74)(H,59,72)(H,60,73)(H,77,78)/t28-,32+,33+,34+,35+,37+,38+,42+/m1/s1" [H]OC[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)CCCNC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O[H] [H]OCC(NC(=O)C(Cc1cn([H])cn1)NC(=O)CCCNC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)O)C(C)O[H] UFAHCYOKHNBFQR-JHHLNQKASA-N . PDC_00260 P4-chlorambucil Investigative . 1083.038 . C47H69Cl2N11O14 365.36 1081.440251 -2.9962 74 12 15 35 "InChI=1S/C47H69Cl2N11O14/c1-28(64)40(46(72)59-18-4-7-36(59)44(70)55-33(24-61)42(68)56-35(26-63)45(71)60-19-5-8-37(60)47(73)74)57-43(69)34(25-62)54-41(67)32(22-30-23-50-27-52-30)53-39(66)10-3-17-51-38(65)9-2-6-29-11-13-31(14-12-29)58(20-15-48)21-16-49/h11-14,23,27-28,32-37,40,61-64H,2-10,15-22,24-26H2,1H3,(H,50,52)(H,51,65)(H,53,66)(H,54,67)(H,55,70)(H,56,68)(H,57,69)(H,73,74)/t28-,32+,33+,34+,35+,36+,37+,40+/m1/s1" [H]OC[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)CCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O[H] [H]OCC(NC(=O)C(Cc1cn([H])cn1)NC(=O)CCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)O)C(C)O[H] ALLVJAHCHKLKAD-DSSXWZINSA-N . PDC_00261 P4-Chlor-PEG-AuNP Investigative . 1083.038 . C47H69Cl2N11O14 365.36 1081.440251 -2.9962 74 12 15 35 "InChI=1S/C47H69Cl2N11O14/c1-28(64)40(46(72)59-18-4-7-36(59)44(70)55-33(24-61)42(68)56-35(26-63)45(71)60-19-5-8-37(60)47(73)74)57-43(69)34(25-62)54-41(67)32(22-30-23-50-27-52-30)53-39(66)10-3-17-51-38(65)9-2-6-29-11-13-31(14-12-29)58(20-15-48)21-16-49/h11-14,23,27-28,32-37,40,61-64H,2-10,15-22,24-26H2,1H3,(H,50,52)(H,51,65)(H,53,66)(H,54,67)(H,55,70)(H,56,68)(H,57,69)(H,73,74)/t28-,32+,33+,34+,35+,36+,37+,40+/m1/s1" [H]OC[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)CCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O[H] [H]OCC(NC(=O)C(Cc1cn([H])cn1)NC(=O)CCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)O)C(C)O[H] ALLVJAHCHKLKAD-DSSXWZINSA-N . PDC_00262 P4-melphalan Investigative . 998.92 . C42H61Cl2N11O13 362.28 997.3827364 -4.3455 68 12 15 30 "InChI=1S/C42H61Cl2N11O13/c1-23(59)34(41(66)54-12-2-4-32(54)39(64)50-29(19-56)37(62)51-31(21-58)40(65)55-13-3-5-33(55)42(67)68)52-38(63)30(20-57)49-36(61)28(17-25-18-46-22-47-25)48-35(60)27(45)16-24-6-8-26(9-7-24)53(14-10-43)15-11-44/h6-9,18,22-23,27-34,56-59H,2-5,10-17,19-21,45H2,1H3,(H,46,47)(H,48,60)(H,49,61)(H,50,64)(H,51,62)(H,52,63)(H,67,68)/t23-,27+,28+,29+,30+,31+,32+,33+,34+/m1/s1" [H]OC[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O[H] [H]OCC(NC(=O)C(Cc1cn([H])cn1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)O)C(C)O[H] WCROXMUCEATMEX-SDMFBTELSA-N . PDC_00263 P4-Melph-PEG-AuNP Investigative . 998.92 . C42H61Cl2N11O13 362.28 997.3827364 -4.3455 68 12 15 30 "InChI=1S/C42H61Cl2N11O13/c1-23(59)34(41(66)54-12-2-4-32(54)39(64)50-29(19-56)37(62)51-31(21-58)40(65)55-13-3-5-33(55)42(67)68)52-38(63)30(20-57)49-36(61)28(17-25-18-46-22-47-25)48-35(60)27(45)16-24-6-8-26(9-7-24)53(14-10-43)15-11-44/h6-9,18,22-23,27-34,56-59H,2-5,10-17,19-21,45H2,1H3,(H,46,47)(H,48,60)(H,49,61)(H,50,64)(H,51,62)(H,52,63)(H,67,68)/t23-,27+,28+,29+,30+,31+,32+,33+,34+/m1/s1" [H]OC[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O[H] [H]OCC(NC(=O)C(Cc1cn([H])cn1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)O)C(C)O[H] WCROXMUCEATMEX-SDMFBTELSA-N . PDC_00264 P6-bendamustine Investigative . 1258.299 . C52H82Cl2N16O14S 479.04 1256.529418 -2.3472 85 14 17 42 "InChI=1S/C52H82Cl2N16O14S/c1-28(2)23-34(47(79)65-32(15-22-85-5)46(78)67-36(26-40(56)72)49(81)64-31(9-7-19-60-52(57)58)45(77)61-29(3)51(83)84)66-50(82)37(27-44(75)76)68-48(80)35(25-39(55)71)63-43(74)12-8-18-59-42(73)11-6-10-41-62-33-24-30(13-14-38(33)69(41)4)70(20-16-53)21-17-54/h13-14,24,28-29,31-32,34-37H,6-12,15-23,25-27H2,1-5H3,(H2,55,71)(H2,56,72)(H,59,73)(H,61,77)(H,63,74)(H,64,81)(H,65,79)(H,66,82)(H,67,78)(H,68,80)(H,75,76)(H,83,84)(H4,57,58,60)/t29-,31-,32-,34-,35-,36-,37-/m0/s1" [H]NC(=O)C[C@H](NC(=O)CCCNC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](C)C(=O)O [H]NC(=O)CC(NC(=O)CCCNC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C)C(=O)O KUPHOZCYGJPGIY-XTFLCOSPSA-N . PDC_00265 P6-chlorambucil Investigative . 1204.247 . C50H80Cl2N14O14S 461.22 1202.50762 -2.2339 81 14 15 42 "InChI=1S/C50H80Cl2N14O14S/c1-28(2)24-34(45(75)62-33(16-23-81-4)44(74)64-36(26-39(54)68)47(77)61-32(9-6-20-58-50(55)56)43(73)59-29(3)49(79)80)63-48(78)37(27-42(71)72)65-46(76)35(25-38(53)67)60-41(70)11-7-19-57-40(69)10-5-8-30-12-14-31(15-13-30)66(21-17-51)22-18-52/h12-15,28-29,32-37H,5-11,16-27H2,1-4H3,(H2,53,67)(H2,54,68)(H,57,69)(H,59,73)(H,60,70)(H,61,77)(H,62,75)(H,63,78)(H,64,74)(H,65,76)(H,71,72)(H,79,80)(H4,55,56,58)/t29-,32-,33-,34-,35-,36-,37-/m0/s1" [H]NC(=O)C[C@H](NC(=O)CCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](C)C(=O)O [H]NC(=O)CC(NC(=O)CCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C)C(=O)O ICDSAHVEIDRITG-XJBRGVOTSA-N . PDC_00266 P6-melphalan Investigative . 1120.129 . C45H72Cl2N14O13S 458.14 1118.450105 -3.5832 75 14 15 37 "InChI=1S/C45H72Cl2N14O13S/c1-23(2)18-30(40(69)56-29(11-17-75-4)39(68)59-32(21-35(50)63)41(70)55-28(6-5-14-53-45(51)52)38(67)54-24(3)44(73)74)58-43(72)33(22-36(64)65)60-42(71)31(20-34(49)62)57-37(66)27(48)19-25-7-9-26(10-8-25)61(15-12-46)16-13-47/h7-10,23-24,27-33H,5-6,11-22,48H2,1-4H3,(H2,49,62)(H2,50,63)(H,54,67)(H,55,70)(H,56,69)(H,57,66)(H,58,72)(H,59,68)(H,60,71)(H,64,65)(H,73,74)(H4,51,52,53)/t24-,27-,28-,29-,30-,31-,32-,33-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](C)C(=O)O [H]NC(=O)CC(NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C)C(=O)O RXKFZAVDUALEFD-LUTNNBBHSA-N . PDC_00267 PDC-5a Investigative . 4734.286 . C218H315N61O59 1924.44 4731.352362 -13.15133 338 61 65 149 "InChI=1S/C218H315N61O59/c1-17-112(9)171(204(327)265-151(99-163(221)287)193(316)257-146(91-111(7)8)196(319)270-172(113(10)18-2)205(328)271-173(118(15)281)206(329)253-142(42-29-83-237-217(229)230)210(333)278-87-33-46-161(278)201(324)251-138(41-28-82-236-216(227)228)184(307)267-156(213(337)338)97-124-56-70-133(286)71-57-124)269-197(320)149(95-123-54-68-132(285)69-55-123)260-192(315)150(98-126-103-232-108-240-126)261-183(306)137(40-27-81-235-215(225)226)250-189(312)145(90-110(5)6)255-179(302)115(12)241-181(304)135(37-23-25-79-233-164(288)75-72-143(212(335)336)254-180(303)125-58-60-128(61-59-125)274(16)106-127-104-238-176-174(245-127)175(222)272-218(231)273-176)249-190(313)147(93-121-50-64-130(283)65-51-121)259-191(314)148(94-122-52-66-131(284)67-53-122)258-182(305)136(39-26-80-234-214(223)224)247-177(300)114(11)242-187(310)144(89-109(3)4)256-194(317)153(101-169(296)297)263-186(309)140(74-77-167(292)293)248-178(301)116(13)243-200(323)159-44-31-84-275(159)207(330)117(14)244-188(311)152(100-168(294)295)262-185(308)139(73-76-166(290)291)246-165(289)105-239-199(322)158-43-30-86-277(158)211(334)155(96-119-35-20-19-21-36-119)266-195(318)154(102-170(298)299)264-202(325)162-47-34-88-279(162)209(332)141(38-22-24-78-219)252-198(321)157(107-280)268-203(326)160-45-32-85-276(160)208(331)134(220)92-120-48-62-129(282)63-49-120/h19-21,35-36,48-71,103-104,108-118,134-162,171-173,280-286H,17-18,22-34,37-47,72-102,105-107,219-220H2,1-16H3,(H2,221,287)(H,232,240)(H,233,288)(H,239,322)(H,241,304)(H,242,310)(H,243,323)(H,244,311)(H,246,289)(H,247,300)(H,248,301)(H,249,313)(H,250,312)(H,251,324)(H,252,321)(H,253,329)(H,254,303)(H,255,302)(H,256,317)(H,257,316)(H,258,305)(H,259,314)(H,260,315)(H,261,306)(H,262,308)(H,263,309)(H,264,325)(H,265,327)(H,266,318)(H,267,307)(H,268,326)(H,269,320)(H,270,319)(H,271,328)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,335,336)(H,337,338)(H4,223,224,234)(H4,225,226,235)(H4,227,228,236)(H4,229,230,237)(H4,222,231,238,272,273)/t112-,113-,114-,115-,116-,117-,118+,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,171-,172-,173-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCCCNC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCCNC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC)C(C)CC VEFOUFOQPAZFFM-USSPWNEHSA-N . PDC_00268 PDC-5b Investigative . 5108.727 . C237H341N65O63 2040.84 5105.547767 -13.66053 365 65 69 160 "InChI=1S/C237H341N65O63/c1-19-124(11)188(223(354)288-166(108-178(240)310)212(343)280-160(99-123(9)10)215(346)293-189(125(12)20-2)224(355)294-190(130(17)304)225(356)275-155(49-34-90-256-236(248)249)229(360)301-94-38-53-176(301)220(351)273-151(48-33-89-255-235(246)247)202(333)290-171(232(364)365)106-137-63-77-146(309)78-64-137)292-216(347)164(104-136-61-75-145(308)76-62-136)283-211(342)165(107-139-112-251-119-261-139)284-201(332)150(47-32-88-254-234(244)245)272-207(338)159(98-122(7)8)277-196(327)127(14)262-199(330)148(44-28-30-86-252-180(312)114-259-198(329)157(96-120(3)4)278-208(339)161(101-131-40-23-21-24-41-131)268-181(313)115-257-179(311)82-79-156(231(362)363)276-197(328)138-65-67-141(68-66-138)297(18)117-140-113-258-193-191(266-140)192(241)295-237(250)296-193)271-209(340)162(102-134-57-71-143(306)72-58-134)282-210(341)163(103-135-59-73-144(307)74-60-135)281-200(331)149(46-31-87-253-233(242)243)269-194(325)126(13)263-205(336)158(97-121(5)6)279-213(344)168(110-186(321)322)286-204(335)153(81-84-184(317)318)270-195(326)128(15)264-219(350)174-51-36-91-298(174)226(357)129(16)265-206(337)167(109-185(319)320)285-203(334)152(80-83-183(315)316)267-182(314)116-260-218(349)173-50-35-93-300(173)230(361)170(105-132-42-25-22-26-43-132)289-214(345)169(111-187(323)324)287-221(352)177-54-39-95-302(177)228(359)154(45-27-29-85-238)274-217(348)172(118-303)291-222(353)175-52-37-92-299(175)227(358)147(239)100-133-55-69-142(305)70-56-133/h21-26,40-43,55-78,112-113,119-130,147-177,188-190,303-309H,19-20,27-39,44-54,79-111,114-118,238-239H2,1-18H3,(H2,240,310)(H,251,261)(H,252,312)(H,257,311)(H,259,329)(H,260,349)(H,262,330)(H,263,336)(H,264,350)(H,265,337)(H,267,314)(H,268,313)(H,269,325)(H,270,326)(H,271,340)(H,272,338)(H,273,351)(H,274,348)(H,275,356)(H,276,328)(H,277,327)(H,278,339)(H,279,344)(H,280,343)(H,281,331)(H,282,341)(H,283,342)(H,284,332)(H,285,334)(H,286,335)(H,287,352)(H,288,354)(H,289,345)(H,290,333)(H,291,353)(H,292,347)(H,293,346)(H,294,355)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,362,363)(H,364,365)(H4,242,243,253)(H4,244,245,254)(H4,246,247,255)(H4,248,249,256)(H4,241,250,258,295,296)/t124-,125-,126-,127-,128-,129-,130+,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,188-,189-,190-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC ZIHNUJNERRQCCF-GMDQBBKYSA-N . PDC_00269 PDC-5c Investigative . 5170.718 . C238H335N69O63 2101.49 5167.513113 -12.96606 370 66 73 158 "InChI=1S/C238H335N69O63/c1-18-121(9)185(222(357)290-164(106-176(240)315)211(346)282-159(98-120(7)8)214(349)295-186(122(10)19-2)223(358)296-187(127(15)309)224(359)277-154(43-30-90-259-236(249)250)228(363)306-94-34-47-174(306)219(354)275-150(42-29-89-258-235(247)248)202(337)292-169(232(369)370)104-133-57-75-145(314)76-58-133)294-215(350)162(102-132-55-73-144(313)74-56-132)285-210(345)163(105-136-110-253-117-263-136)286-201(336)149(41-28-88-257-234(245)246)274-207(342)158(97-119(5)6)280-196(331)124(12)264-199(334)147(38-23-25-85-254-177(316)81-77-155(230(365)366)278-197(332)134-59-63-139(64-60-134)301(16)114-137-111-260-192-188(268-137)190(241)297-237(251)299-192)273-208(343)160(100-130-51-69-142(311)70-52-130)284-209(344)161(101-131-53-71-143(312)72-54-131)283-200(335)148(40-27-87-256-233(243)244)271-194(329)123(11)265-205(340)157(96-118(3)4)281-212(347)166(108-183(325)326)288-204(339)152(80-84-181(321)322)272-195(330)125(13)266-218(353)172-45-32-91-303(172)225(360)126(14)267-206(341)165(107-182(323)324)287-203(338)151(79-83-180(319)320)270-179(318)113-262-217(352)171-44-31-93-305(171)229(364)168(103-128-36-21-20-22-37-128)291-213(348)167(109-184(327)328)289-220(355)175-48-35-95-307(175)227(362)153(276-216(351)170(116-308)293-221(356)173-46-33-92-304(173)226(361)146(239)99-129-49-67-141(310)68-50-129)39-24-26-86-255-178(317)82-78-156(231(367)368)279-198(333)135-61-65-140(66-62-135)302(17)115-138-112-261-193-189(269-138)191(242)298-238(252)300-193/h20-22,36-37,49-76,110-112,117-127,146-175,185-187,308-314H,18-19,23-35,38-48,77-109,113-116,239H2,1-17H3,(H2,240,315)(H,253,263)(H,254,316)(H,255,317)(H,262,352)(H,264,334)(H,265,340)(H,266,353)(H,267,341)(H,270,318)(H,271,329)(H,272,330)(H,273,343)(H,274,342)(H,275,354)(H,276,351)(H,277,359)(H,278,332)(H,279,333)(H,280,331)(H,281,347)(H,282,346)(H,283,335)(H,284,344)(H,285,345)(H,286,336)(H,287,338)(H,288,339)(H,289,355)(H,290,357)(H,291,348)(H,292,337)(H,293,356)(H,294,350)(H,295,349)(H,296,358)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,365,366)(H,367,368)(H,369,370)(H4,243,244,256)(H4,245,246,257)(H4,247,248,258)(H4,249,250,259)(H4,241,251,260,297,299)(H4,242,252,261,298,300)/t121-,122-,123-,124-,125-,126-,127+,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,185-,186-,187-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCNC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC SCUPBIOSCHLOMO-FEKJOIAMSA-N . PDC_00270 PDC-5d Investigative . 5919.6 . C276H387N77O71 2334.29 5915.903923 -13.98446 424 74 81 182 "InChI=1S/C276H387N77O71/c1-22-145(13)219(260(411)336-194(124-206(278)361)249(400)328-187(114-144(11)12)252(403)341-220(146(14)23-2)261(412)342-221(151(19)355)262(413)321-180(57-40-104-297-274(287)288)266(417)352-108-44-61-204(352)257(408)319-176(56-39-103-296-273(285)286)238(389)338-199(270(423)424)122-159-71-89-171(360)90-72-159)340-253(404)192(120-158-69-87-170(359)88-70-158)331-248(399)193(123-162-128-291-139-305-162)332-237(388)175(55-38-102-295-272(283)284)318-243(394)186(113-143(9)10)324-230(381)148(16)306-235(386)173(52-33-35-99-292-209(364)131-302-233(384)183(110-140(3)4)325-244(395)188(116-152-46-27-24-28-47-152)313-211(366)133-298-207(362)95-91-181(268(419)420)322-231(382)160-73-77-165(78-74-160)347(20)136-163-129-300-226-222(310-163)224(279)343-275(289)345-226)317-246(397)190(118-156-65-83-168(357)84-66-156)330-247(398)191(119-157-67-85-169(358)86-68-157)329-236(387)174(54-37-101-294-271(281)282)315-228(379)147(15)307-241(392)185(112-142(7)8)327-250(401)196(126-217(375)376)334-240(391)178(94-98-215(371)372)316-229(380)149(17)308-256(407)202-59-42-105-349(202)263(414)150(18)309-242(393)195(125-216(373)374)333-239(390)177(93-97-214(369)370)312-213(368)135-304-255(406)201-58-41-107-351(201)267(418)198(121-154-50-31-26-32-51-154)337-251(402)197(127-218(377)378)335-258(409)205-62-45-109-353(205)265(416)179(320-254(405)200(138-354)339-259(410)203-60-43-106-350(203)264(415)172(277)115-155-63-81-167(356)82-64-155)53-34-36-100-293-210(365)132-303-234(385)184(111-141(5)6)326-245(396)189(117-153-48-29-25-30-49-153)314-212(367)134-299-208(363)96-92-182(269(421)422)323-232(383)161-75-79-166(80-76-161)348(21)137-164-130-301-227-223(311-164)225(280)344-276(290)346-227/h24-32,46-51,63-90,128-130,139-151,172-205,219-221,354-360H,22-23,33-45,52-62,91-127,131-138,277H2,1-21H3,(H2,278,361)(H,291,305)(H,292,364)(H,293,365)(H,298,362)(H,299,363)(H,302,384)(H,303,385)(H,304,406)(H,306,386)(H,307,392)(H,308,407)(H,309,393)(H,312,368)(H,313,366)(H,314,367)(H,315,379)(H,316,380)(H,317,397)(H,318,394)(H,319,408)(H,320,405)(H,321,413)(H,322,382)(H,323,383)(H,324,381)(H,325,395)(H,326,396)(H,327,401)(H,328,400)(H,329,387)(H,330,398)(H,331,399)(H,332,388)(H,333,390)(H,334,391)(H,335,409)(H,336,411)(H,337,402)(H,338,389)(H,339,410)(H,340,404)(H,341,403)(H,342,412)(H,369,370)(H,371,372)(H,373,374)(H,375,376)(H,377,378)(H,419,420)(H,421,422)(H,423,424)(H4,281,282,294)(H4,283,284,295)(H4,285,286,296)(H4,287,288,297)(H4,279,289,300,343,345)(H4,280,290,301,344,346)/t145-,146-,147-,148-,149-,150-,151+,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,219-,220-,221-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC LCAFDZVYTNDASU-IDXZMYIGSA-N . PDC_00271 PDC-CPT1 Investigative . 2129.432 . C109H129N31O16 746.17 2128.023357 3.02478 156 29 22 36 "InChI=1S/C109H129N31O16/c1-2-109(72-51-89-91-65(45-59-21-3-9-27-73(59)129-91)57-140(89)102(152)71(72)58-155-103(109)153)156-108(154)123-44-38-90(141)118-39-16-15-33-79-92(142)135-85(47-61-53-125-75-29-11-5-23-67(61)75)98(148)131-81(35-18-41-120-105(112)113)94(144)137-87(49-63-55-127-77-31-13-7-25-69(63)77)100(150)133-83(37-20-43-122-107(116)117)96(146)139-88(50-64-56-128-78-32-14-8-26-70(64)78)101(151)134-82(36-19-42-121-106(114)115)95(145)138-86(48-62-54-126-76-30-12-6-24-68(62)76)99(149)132-80(34-17-40-119-104(110)111)93(143)136-84(97(147)130-79)46-60-52-124-74-28-10-4-22-66(60)74/h3-14,21-32,45,51-56,79-88,124-128H,2,15-20,33-44,46-50,57-58H2,1H3,(H,118,141)(H,123,154)(H,130,147)(H,131,148)(H,132,149)(H,133,150)(H,134,151)(H,135,142)(H,136,143)(H,137,144)(H,138,145)(H,139,146)(H4,110,111,119)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)/t79?,80?,81?,82?,83?,84?,85-,86?,87?,88?,109+/m1/s1" CC[C@@]1(OC(=O)NCCC(=O)NCCCCC2NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CCC1(OC(=O)NCCC(=O)NCCCCC2NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 URDQUGROOQNDLE-JERMXDDFSA-N . PDC_00272 PDC-CPT2 Investigative . 2292.699 . C114H138N32O17S2 775.27 2291.035913 3.91248 165 30 25 43 "InChI=1S/C114H138N32O17S2/c1-2-114(76-55-93-96-69(49-63-21-3-9-27-77(63)135-96)61-146(93)107(159)75(76)62-162-108(114)160)163-113(161)129-46-48-165-164-47-39-95(148)124-45-38-94(147)123-40-16-15-33-83-97(149)141-89(51-65-57-131-79-29-11-5-23-71(65)79)103(155)137-85(35-18-42-126-110(117)118)99(151)143-91(53-67-59-133-81-31-13-7-25-73(67)81)105(157)139-87(37-20-44-128-112(121)122)101(153)145-92(54-68-60-134-82-32-14-8-26-74(68)82)106(158)140-86(36-19-43-127-111(119)120)100(152)144-90(52-66-58-132-80-30-12-6-24-72(66)80)104(156)138-84(34-17-41-125-109(115)116)98(150)142-88(102(154)136-83)50-64-56-130-78-28-10-4-22-70(64)78/h3-14,21-32,49,55-60,83-92,130-134H,2,15-20,33-48,50-54,61-62H2,1H3,(H,123,147)(H,124,148)(H,129,161)(H,136,154)(H,137,155)(H,138,156)(H,139,157)(H,140,158)(H,141,149)(H,142,150)(H,143,151)(H,144,152)(H,145,153)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)/t83?,84?,85?,86?,87?,88?,89-,90?,91?,92?,114-/m1/s1" CC[C@]1(OC(=O)NCCSSCCC(=O)NCCC(=O)NCCCCC2NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CCC1(OC(=O)NCCSSCCC(=O)NCCC(=O)NCCCCC2NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3c[nH]c4ccccc34)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 GEESHJQVQZOZSP-WBBVJQBPSA-N . PDC_00273 PDC-G1 Investigative . 1766.929 . C86H111N17O24 635.32 1765.798787 -0.7458 127 20 26 44 "InChI=1S/C86H111N17O24/c1-10-11-22-55(85(121)122)99-83(119)59(30-48-35-89-40-94-48)98-65(107)38-93-84(120)72(42(4)5)102-78(114)43(6)95-81(117)58(29-47-34-90-53-23-16-15-20-49(47)53)101-80(116)54(25-26-62(88)104)96-64(106)37-92-79(115)56(27-41(2)3)100-82(118)57(28-46-18-13-12-14-19-46)97-63(105)36-91-66(108)39-125-103-45(8)86(123)32-51-69(61(33-86)127-67-31-52(87)73(109)44(7)126-67)77(113)71-70(75(51)111)74(110)50-21-17-24-60(124-9)68(50)76(71)112/h12-21,23-24,34-35,40-44,52,54-59,61,67,72-73,90,109,111,113,123H,10-11,22,25-33,36-39,87H2,1-9H3,(H2,88,104)(H,89,94)(H,91,108)(H,92,115)(H,93,120)(H,95,117)(H,96,106)(H,97,105)(H,98,107)(H,99,119)(H,100,118)(H,101,116)(H,102,114)(H,121,122)/b103-45+/t43-,44-,52-,54-,55-,56-,57-,58-,59-,61-,67-,72-,73+,86-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CCCC)C(=O)O)C(C)C RHVGUKVUURBPOT-LDXJIZOQSA-N . PDC_00274 PDC-G2 Investigative . 2027.266 . C101H131N19O26 693.52 2025.951265 0.5126 146 22 28 52 "InChI=1S/C101H131N19O26/c1-12-13-29-66(100(140)141)115-95(135)68(35-51(4)5)117-98(138)72(39-59-44-104-49-109-59)113-78(124)47-108-99(139)85(52(6)7)119-91(131)53(8)110-94(134)71(38-58-43-105-64-30-21-20-27-60(58)64)118-93(133)65(32-33-75(103)121)114-96(136)69(36-56-23-16-14-17-24-56)112-77(123)46-107-92(132)67(34-50(2)3)116-97(137)70(37-57-25-18-15-19-26-57)111-76(122)45-106-79(125)48-144-120-55(10)101(142)41-62-82(74(42-101)146-80-40-63(102)86(126)54(9)145-80)90(130)84-83(88(62)128)87(127)61-28-22-31-73(143-11)81(61)89(84)129/h14-28,30-31,43-44,49-54,63,65-72,74,80,85-86,105,126,128,130,142H,12-13,29,32-42,45-48,102H2,1-11H3,(H2,103,121)(H,104,109)(H,106,125)(H,107,132)(H,108,139)(H,110,134)(H,111,122)(H,112,123)(H,113,124)(H,114,136)(H,115,135)(H,116,137)(H,117,138)(H,118,133)(H,119,131)(H,140,141)/b120-55+/t53-,54-,63-,65-,66-,67-,68-,69-,70-,71-,72-,74-,80-,85-,86+,101-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)O)C(C)C JDNPUTBUFSNBSW-DJCSMNPZSA-N . PDC_00275 PDC-G3 Investigative . 2013.239 . C100H129N19O26 693.52 2011.935615 0.2666 145 22 28 51 "InChI=1S/C100H129N19O26/c1-12-13-29-65(97(138)139)116-98(140)99(9,10)118-95(136)70(40-58-45-103-49-108-58)110-74(121)34-35-104-96(137)83(51(4)5)117-89(130)52(6)109-92(133)69(39-57-44-105-63-30-21-20-27-59(57)63)115-91(132)64(32-33-73(102)120)113-93(134)67(37-55-23-16-14-17-24-55)112-76(123)47-107-90(131)66(36-50(2)3)114-94(135)68(38-56-25-18-15-19-26-56)111-75(122)46-106-77(124)48-143-119-54(8)100(141)42-61-80(72(43-100)145-78-41-62(101)84(125)53(7)144-78)88(129)82-81(86(61)127)85(126)60-28-22-31-71(142-11)79(60)87(82)128/h14-28,30-31,44-45,49-53,62,64-70,72,78,83-84,105,125,127,129,141H,12-13,29,32-43,46-48,101H2,1-11H3,(H2,102,120)(H,103,108)(H,104,137)(H,106,124)(H,107,131)(H,109,133)(H,110,121)(H,111,122)(H,112,123)(H,113,134)(H,114,135)(H,115,132)(H,116,140)(H,117,130)(H,118,136)(H,138,139)/b119-54+/t52-,53-,62-,64-,65-,66-,67-,68-,69-,70-,72-,78-,83-,84+,100-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)NC(C)(C)C(=O)N[C@@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(C)(C)C(=O)NC(CCCC)C(=O)O)C(C)C FTYDHWNVQIWPBR-ZHZLTEJTSA-N . PDC_00276 PDC-G4 Investigative . 2013.239 . C100H129N19O26 684.73 2011.935615 0.2187 145 21 28 51 "InChI=1S/C100H129N19O26/c1-12-13-29-66(99(139)140)114-91(131)53(7)119(10)98(138)71(40-59-45-103-49-108-59)112-75(121)34-35-104-97(137)84(51(4)5)117-90(130)52(6)109-94(134)70(39-58-44-105-64-30-21-20-27-60(58)64)116-93(133)65(32-33-74(102)120)113-95(135)68(37-56-23-16-14-17-24-56)111-77(123)47-107-92(132)67(36-50(2)3)115-96(136)69(38-57-25-18-15-19-26-57)110-76(122)46-106-78(124)48-143-118-55(9)100(141)42-62-81(73(43-100)145-79-41-63(101)85(125)54(8)144-79)89(129)83-82(87(62)127)86(126)61-28-22-31-72(142-11)80(61)88(83)128/h14-28,30-31,44-45,49-54,63,65-71,73,79,84-85,105,125,127,129,141H,12-13,29,32-43,46-48,101H2,1-11H3,(H2,102,120)(H,103,108)(H,104,137)(H,106,124)(H,107,132)(H,109,134)(H,110,122)(H,111,123)(H,112,121)(H,113,135)(H,114,131)(H,115,136)(H,116,133)(H,117,130)(H,139,140)/b118-55+/t52-,53?,54-,63-,65-,66-,67-,68-,69-,70-,71-,73-,79-,84-,85+,100-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N(C)C(C)C(=O)N[C@@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCCC(=O)NC(Cc1cn([H])cn1)C(=O)N(C)C(C)C(=O)NC(CCCC)C(=O)O)C(C)C SUBZHRVZLCNHLL-OXEOWBJJSA-N . PDC_00277 PDC-G5 Investigative . 2071.319 . C103H135N19O27 713.75 2069.97748 0.1195 149 23 29 53 "InChI=1S/C103H135N19O27/c1-50(2)32-67(74(123)40-78(125)116-73(102(143)144)34-52(5)6)118-100(141)72(38-60-44-106-49-111-60)115-81(128)47-110-101(142)88(53(7)8)121-94(135)54(9)112-97(138)71(37-59-43-107-65-28-20-19-26-61(59)65)120-96(137)66(30-31-77(105)124)117-98(139)69(35-57-22-15-13-16-23-57)114-80(127)46-109-95(136)68(33-51(3)4)119-99(140)70(36-58-24-17-14-18-25-58)113-79(126)45-108-82(129)48-147-122-56(11)103(145)41-63-85(76(42-103)149-83-39-64(104)89(130)55(10)148-83)93(134)87-86(91(63)132)90(131)62-27-21-29-75(146-12)84(62)92(87)133/h13-29,43-44,49-55,64,66-74,76,83,88-89,107,123,130,132,134,145H,30-42,45-48,104H2,1-12H3,(H2,105,124)(H,106,111)(H,108,129)(H,109,136)(H,110,142)(H,112,138)(H,113,126)(H,114,127)(H,115,128)(H,116,125)(H,117,139)(H,118,141)(H,119,140)(H,120,137)(H,121,135)(H,143,144)/b122-56+/t54-,55-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,83-,88-,89+,103-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(O)CC(=O)NC(CC(C)C)C(=O)O)C(C)C KYWVZEJKHDYHTL-NAJQOTAXSA-N . PDC_00278 PDC-L1 Investigative . 2094.362 . C100H140N24O26 813.45 2093.037061 -1.6649 150 26 30 57 "InChI=1S/C100H140N24O26/c1-12-13-21-65(97(144)145)119-93(140)67(35-48(4)5)120-95(142)70(38-55-43-107-46-112-55)114-74(127)44-111-96(143)81(49(6)7)123-87(134)50(8)113-91(138)69(37-54-42-110-61-22-15-14-19-57(54)61)122-90(137)64(30-31-73(102)126)118-94(141)68(36-53-26-28-56(125)29-27-53)121-89(136)63(24-18-33-109-99(105)106)116-88(135)62(23-17-32-108-98(103)104)117-92(139)66(34-47(2)3)115-75(128)45-148-124-52(10)100(146)40-59-78(72(41-100)150-76-39-60(101)82(129)51(9)149-76)86(133)80-79(84(59)131)83(130)58-20-16-25-71(147-11)77(58)85(80)132/h14-16,19-20,22,25-29,42-43,46-51,60,62-70,72,76,81-82,110,125,129,131,133,146H,12-13,17-18,21,23-24,30-41,44-45,101H2,1-11H3,(H2,102,126)(H,107,112)(H,111,143)(H,113,138)(H,114,127)(H,115,128)(H,116,135)(H,117,139)(H,118,141)(H,119,140)(H,120,142)(H,121,136)(H,122,137)(H,123,134)(H,144,145)(H4,103,104,108)(H4,105,106,109)/b124-52+/t50-,51-,60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-,76-,81-,82+,100-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)O)C(C)C NDHDHEXUYJRJGW-NJPMAPRPSA-N . PDC_00279 PDC-L2 Investigative . 2241.539 . C109H149N25O27 842.55 2240.105475 -0.9374 161 27 31 61 "InChI=1S/C109H149N25O27/c1-12-13-26-72(106(155)156)128-101(150)74(40-54(4)5)129-104(153)78(44-62-49-116-52-121-62)123-82(137)50-120-105(154)89(55(6)7)133-95(144)56(8)122-99(148)77(43-61-48-119-68-27-18-17-24-64(61)68)132-98(147)71(35-36-81(111)136)127-102(151)75(41-59-22-15-14-16-23-59)131-103(152)76(42-60-31-33-63(135)34-32-60)130-97(146)70(29-21-38-118-108(114)115)125-96(145)69(28-20-37-117-107(112)113)126-100(149)73(39-53(2)3)124-83(138)51-159-134-58(10)109(157)46-66-86(80(47-109)161-84-45-67(110)90(139)57(9)160-84)94(143)88-87(92(66)141)91(140)65-25-19-30-79(158-11)85(65)93(88)142/h14-19,22-25,27,30-34,48-49,52-57,67,69-78,80,84,89-90,119,135,139,141,143,157H,12-13,20-21,26,28-29,35-47,50-51,110H2,1-11H3,(H2,111,136)(H,116,121)(H,120,154)(H,122,148)(H,123,137)(H,124,138)(H,125,145)(H,126,149)(H,127,151)(H,128,150)(H,129,153)(H,130,146)(H,131,152)(H,132,147)(H,133,144)(H,155,156)(H4,112,113,117)(H4,114,115,118)/b134-58+/t56-,57-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,84-,89-,90+,109-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)O)C(C)C BLMWJSJUAPDYPB-IRULEOKGSA-N . PDC_00280 PDC-L3 Investigative . 2227.512 . C108H147N25O27 842.55 2226.089824 -1.1834 160 27 31 60 "InChI=1S/C108H147N25O27/c1-12-13-26-71(103(153)154)130-104(155)107(9,10)132-101(151)76(45-61-50-115-52-120-61)122-80(136)37-40-116-102(152)87(54(4)5)131-93(143)55(6)121-97(147)75(44-60-49-119-67-27-18-17-24-63(60)67)129-96(146)70(35-36-79(110)135)126-99(149)73(42-58-22-15-14-16-23-58)128-100(150)74(43-59-31-33-62(134)34-32-59)127-95(145)69(29-21-39-118-106(113)114)124-94(144)68(28-20-38-117-105(111)112)125-98(148)72(41-53(2)3)123-81(137)51-158-133-57(8)108(156)47-65-84(78(48-108)160-82-46-66(109)88(138)56(7)159-82)92(142)86-85(90(65)140)89(139)64-25-19-30-77(157-11)83(64)91(86)141/h14-19,22-25,27,30-34,49-50,52-56,66,68-76,78,82,87-88,119,134,138,140,142,156H,12-13,20-21,26,28-29,35-48,51,109H2,1-11H3,(H2,110,135)(H,115,120)(H,116,152)(H,121,147)(H,122,136)(H,123,137)(H,124,144)(H,125,148)(H,126,149)(H,127,145)(H,128,150)(H,129,146)(H,130,155)(H,131,143)(H,132,151)(H,153,154)(H4,111,112,117)(H4,113,114,118)/b133-57+/t55-,56-,66-,68-,69-,70-,71+,72-,73-,74-,75-,76+,78-,82-,87-,88+,108-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](Cc1cn([H])cn1)C(=O)NC(C)(C)C(=O)N[C@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(C)(C)C(=O)NC(CCCC)C(=O)O)C(C)C LIYQHQNDOVUXEL-VMUYIDATSA-N . PDC_00281 PDC-L4 Investigative . 2227.512 . C108H147N25O27 833.76 2226.089824 -1.2313 160 26 32 60 "InChI=1S/C108H147N25O27/c1-12-13-26-73(105(154)155)126-95(144)56(7)133(10)104(153)77(45-62-50-115-52-120-62)122-81(136)37-40-116-103(152)88(54(4)5)131-94(143)55(6)121-100(149)76(44-61-49-119-69-27-18-17-24-64(61)69)129-99(148)72(35-36-80(111)135)125-101(150)74(42-59-22-15-14-16-23-59)128-102(151)75(43-60-31-33-63(134)34-32-60)127-98(147)71(124-97(146)70(28-20-38-117-106(112)113)123-96(145)68(110)41-53(2)3)29-21-39-118-107(114)130-82(137)51-158-132-58(9)108(156)47-66-85(79(48-108)160-83-46-67(109)89(138)57(8)159-83)93(142)87-86(91(66)140)90(139)65-25-19-30-78(157-11)84(65)92(87)141/h14-19,22-25,27,30-34,49-50,52-57,67-68,70-77,79,83,88-89,119,134,138,140,142,156H,12-13,20-21,26,28-29,35-48,51,109-110H2,1-11H3,(H2,111,135)(H,115,120)(H,116,152)(H,121,149)(H,122,136)(H,123,145)(H,124,146)(H,125,150)(H,126,144)(H,127,147)(H,128,151)(H,129,148)(H,131,143)(H,154,155)(H4,112,113,117)(H3,114,118,130,137)/b132-58+/t55-,56?,57-,67-,68-,70-,71-,72-,73-,74-,75-,76-,77-,79-,83-,88-,89+,108-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)N[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N(C)C(C)C(=O)N[C@@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)N[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCCC(=O)NC(Cc1cn([H])cn1)C(=O)N(C)C(C)C(=O)NC(CCCC)C(=O)O)C(C)C DQLRKBYWZBSUDP-SIGYFPORSA-N . PDC_00282 PDC-L5 Investigative . 2285.592 . C111H153N25O28 862.78 2284.131689 -1.3305 164 28 32 62 "InChI=1S/C111H153N25O28/c1-53(2)37-73(80(138)45-84(140)127-79(108(158)159)39-55(5)6)131-106(156)78(43-63-49-118-52-123-63)125-85(141)50-122-107(157)92(56(7)8)135-98(148)57(9)124-102(152)77(42-62-48-121-69-25-17-16-23-65(62)69)134-101(151)72(33-34-83(113)139)130-104(154)75(40-60-21-14-13-15-22-60)133-105(155)76(41-61-29-31-64(137)32-30-61)132-100(150)71(27-20-36-120-110(116)117)128-99(149)70(26-19-35-119-109(114)115)129-103(153)74(38-54(3)4)126-86(142)51-162-136-59(11)111(160)46-67-89(82(47-111)164-87-44-68(112)93(143)58(10)163-87)97(147)91-90(95(67)145)94(144)66-24-18-28-81(161-12)88(66)96(91)146/h13-18,21-25,28-32,48-49,52-58,68,70-80,82,87,92-93,121,137-138,143,145,147,160H,19-20,26-27,33-47,50-51,112H2,1-12H3,(H2,113,139)(H,118,123)(H,122,157)(H,124,152)(H,125,141)(H,126,142)(H,127,140)(H,128,149)(H,129,153)(H,130,154)(H,131,156)(H,132,150)(H,133,155)(H,134,151)(H,135,148)(H,158,159)(H4,114,115,119)(H4,116,117,120)/b136-59+/t57-,58-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-,87-,92-,93+,111-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(O)CC(=O)NC(CC(C)C)C(=O)O)C(C)C MPHAXSYGEBGGDZ-FJVCCRHNSA-N . PDC_00283 PDC-L6 Investigative . 2299.619 . C112H155N25O28 862.78 2298.147339 -0.7963 165 28 32 64 "InChI=1S/C112H155N25O28/c1-12-13-26-74(109(159)160)126-86(142)48-81(139)75(41-55(2)3)132-107(157)80(46-64-52-119-54-124-64)127-85(141)37-40-120-108(158)93(57(6)7)136-99(149)58(8)125-103(153)79(45-63-51-123-70-27-18-17-24-66(63)70)135-102(152)73(35-36-84(114)140)131-105(155)77(43-61-22-15-14-16-23-61)134-106(156)78(44-62-31-33-65(138)34-32-62)133-101(151)72(29-21-39-122-111(117)118)129-100(150)71(28-20-38-121-110(115)116)130-104(154)76(42-56(4)5)128-87(143)53-163-137-60(10)112(161)49-68-90(83(50-112)165-88-47-69(113)94(144)59(9)164-88)98(148)92-91(96(68)146)95(145)67-25-19-30-82(162-11)89(67)97(92)147/h14-19,22-25,27,30-34,51-52,54-59,69,71-81,83,88,93-94,123,138-139,144,146,148,161H,12-13,20-21,26,28-29,35-50,53,113H2,1-11H3,(H2,114,140)(H,119,124)(H,120,158)(H,125,153)(H,126,142)(H,127,141)(H,128,143)(H,129,150)(H,130,154)(H,131,155)(H,132,157)(H,133,151)(H,134,156)(H,135,152)(H,136,149)(H,159,160)(H4,115,116,121)(H4,117,118,122)/b137-60+/t58-,59-,69-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80+,81-,83-,88-,93-,94+,112-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](CCCC)C(=O)O)C(C)C [H]NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCCC(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(O)CC(=O)NC(CCCC)C(=O)O)C(C)C UZSHFVKBDVMWQH-OGOCYXDUSA-N . PDC_00284 PDC-PTX1 Investigative . 2705.083 . C140H170N30O27 903.11 2703.28517 4.78438 197 32 31 49 "InChI=1S/C140H170N30O27/c1-76-107(69-140(191)119(196-131(189)81-37-14-9-15-38-81)117-138(6,108(173)68-109-139(117,75-192-109)197-78(3)172)118(177)115(193-77(2)171)113(76)137(140,4)5)194-132(190)116(114(79-33-10-7-11-34-79)170-120(178)80-35-12-8-13-36-80)195-112(176)55-28-54-110(174)150-62-56-111(175)149-57-27-26-49-97-121(179)165-103(64-83-71-156-93-45-22-17-40-88(83)93)127(185)161-99(51-30-59-152-134(143)144)123(181)167-105(66-85-73-158-95-47-24-19-42-90(85)95)129(187)163-101(53-32-61-154-136(147)148)125(183)169-106(67-86-74-159-96-48-25-20-43-91(86)96)130(188)164-100(52-31-60-153-135(145)146)124(182)168-104(65-84-72-157-94-46-23-18-41-89(84)94)128(186)162-98(50-29-58-151-133(141)142)122(180)166-102(126(184)160-97)63-82-70-155-92-44-21-16-39-87(82)92/h7-25,33-48,70-74,97-109,114-117,119,155-159,173,191H,26-32,49-69,75H2,1-6H3,(H,149,175)(H,150,174)(H,160,184)(H,161,185)(H,162,186)(H,163,187)(H,164,188)(H,165,179)(H,166,180)(H,167,181)(H,168,182)(H,169,183)(H,170,178)(H4,141,142,151)(H4,143,144,152)(H4,145,146,153)(H4,147,148,154)/t97?,98?,99?,100?,101?,102?,103-,104?,105?,106?,107+,108+,109-,114+,115-,116-,117+,119+,138-,139+,140-/m1/s1" [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCC(=O)NCCC(=O)NCCCCC4NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCCNC(=N)N)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@]12OC(C)=O)C3(C)C [H]C12C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)C(OC(=O)CCCC(=O)NCCC(=O)NCCCCC4NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc5c[nH]c6ccccc56)NC4=O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C(C(OC(C)=O)C(=O)C1(C)C(O)CC1OCC12OC(C)=O)C3(C)C UDMLMEMBCXGUOL-WXNXOJIPSA-N . PDC_00285 PDC-Z1 Investigative . 2339.567 . C112H143N31O26 940.44 2338.082054 -5.4568 169 28 31 68 "InChI=1S/C112H143N31O26/c1-2-112(69-49-86-93-64(46-61-22-8-11-25-70(61)131-93)56-143(86)106(164)68(69)58-168-108(112)166)169-111(167)125-40-16-4-7-32-91(150)130-83(52-90(117)149)107(165)142-43-19-31-85(142)105(163)140-82(51-89(116)148)103(161)137-79(47-62-53-126-71-26-12-9-23-66(62)71)95(153)128-55-92(151)129-74(29-17-41-123-109(119)120)96(154)141-84(57-144)104(162)138-80(48-63-54-127-72-27-13-10-24-67(63)72)101(159)136-78(45-60-33-35-65(145)36-34-60)100(158)139-81(50-88(115)147)102(160)134-76(37-38-87(114)146)98(156)133-75(30-18-42-124-110(121)122)97(155)135-77(44-59-20-5-3-6-21-59)99(157)132-73(94(118)152)28-14-15-39-113/h3,5-6,8-13,20-27,33-36,46,49,53-54,73-85,126-127,144-145H,2,4,7,14-19,28-32,37-45,47-48,50-52,55-58,113H2,1H3,(H2,114,146)(H2,115,147)(H2,116,148)(H2,117,149)(H2,118,152)(H,125,167)(H,128,153)(H,129,151)(H,130,150)(H,132,157)(H,133,156)(H,134,160)(H,135,155)(H,136,159)(H,137,161)(H,138,162)(H,139,158)(H,140,163)(H,141,154)(H4,119,120,123)(H4,121,122,124)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,112?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CCCCCNC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)CCCCCNC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O TVNPDZJXLKALDJ-SYHUTIQRSA-N . PDC_00286 PDC-Z10 Investigative . 4574.064 . C213H283N63O51S 1902.96 4571.120863 -16.9216 328 58 62 140 "InChI=1S/C213H283N63O51S/c1-2-213(127-89-161-177-119(84-114-38-11-16-43-130(114)251-177)105-276(161)204(321)126(127)108-326-208(213)325)327-176(294)57-10-5-27-77-275-175(293)96-162(207(275)324)328-109-158(182(299)244-101-171(226)289)250-174(292)104-245-179(296)136(252-185(302)139(49-22-25-71-215)256-191(308)145(81-111-36-8-4-9-37-111)260-187(304)141(54-31-76-239-212(233)234)255-189(306)143(67-69-164(219)282)258-197(314)153(93-168(223)286)268-193(310)147(83-113-60-64-121(280)65-61-113)262-195(312)151(88-118-100-243-134-47-20-15-42-125(118)134)266-201(318)157(107-278)272-184(301)138(52-29-74-237-210(229)230)249-173(291)103-247-181(298)149(86-116-98-241-132-45-18-13-40-123(116)132)264-199(316)155(95-170(225)288)270-203(320)160-56-33-79-274(160)206(323)129(217)91-166(221)284)50-23-26-72-235-178(295)135(48-21-24-70-214)253-190(307)144(80-110-34-6-3-7-35-110)259-186(303)140(53-30-75-238-211(231)232)254-188(305)142(66-68-163(218)281)257-196(313)152(92-167(222)285)267-192(309)146(82-112-58-62-120(279)63-59-112)261-194(311)150(87-117-99-242-133-46-19-14-41-124(117)133)265-200(317)156(106-277)271-183(300)137(51-28-73-236-209(227)228)248-172(290)102-246-180(297)148(85-115-97-240-131-44-17-12-39-122(115)131)263-198(315)154(94-169(224)287)269-202(319)159-55-32-78-273(159)205(322)128(216)90-165(220)283/h3-4,6-9,11-20,34-47,58-65,84,89,97-100,128-129,135-160,162,240-243,277-280H,2,5,10,21-33,48-57,66-83,85-88,90-96,101-109,214-217H2,1H3,(H2,218,281)(H2,219,282)(H2,220,283)(H2,221,284)(H2,222,285)(H2,223,286)(H2,224,287)(H2,225,288)(H2,226,289)(H,235,295)(H,244,299)(H,245,296)(H,246,297)(H,247,298)(H,248,290)(H,249,291)(H,250,292)(H,252,302)(H,253,307)(H,254,305)(H,255,306)(H,256,308)(H,257,313)(H,258,314)(H,259,303)(H,260,304)(H,261,311)(H,262,312)(H,263,315)(H,264,316)(H,265,317)(H,266,318)(H,267,309)(H,268,310)(H,269,319)(H,270,320)(H,271,300)(H,272,301)(H4,227,228,236)(H4,229,230,237)(H4,231,232,238)(H4,233,234,239)/t128-,129+,135-,136-,137-,138+,139+,140-,141+,142-,143+,144-,145+,146-,147+,148-,149+,150-,151+,152-,153+,154-,155+,156-,157+,158-,159-,160+,162?,213?/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC/N=C(/N)N[H])NC(=O)[C@@H](CCC(=O)N[H])NC(=O)[C@@H](CC(=O)N[H])NC(=O)[C@@H](Cc1ccc(O[H])cc1)NC(=O)[C@@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H](CO[H])NC(=O)[C@@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H](CC(=O)N[H])NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(=O)NCC(N)=O [H]NC(=O)CCC(NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(=O)NCC(N)=O OCIJXQKEZBWPEU-NRKPBGNVSA-N . PDC_00287 PDC-Z11 Investigative . 4482.976 . C206H274N62O50S2 1874.81 4480.02452 -16.3513 320 58 62 137 "InChI=1S/C206H274N62O50S2/c1-2-206(123-86-157-170-115(81-110-35-9-14-40-126(110)244-170)101-268(157)197(311)122(123)104-317-200(206)314)318-205(315)316-75-76-319-320-105-154(175(289)237-97-166(219)281)243-169(284)100-238-172(286)132(245-178(292)135(46-20-23-67-208)249-184(298)141(78-107-33-7-4-8-34-107)253-180(294)137(51-28-72-232-204(226)227)248-182(296)139(63-65-159(212)274)251-190(304)149(90-163(216)278)261-186(300)143(80-109-56-60-117(272)61-57-109)255-188(302)147(85-114-96-236-130-44-18-13-39-121(114)130)259-194(308)153(103-270)265-177(291)134(49-26-70-230-202(222)223)242-168(283)99-240-174(288)145(83-112-94-234-128-42-16-11-37-119(112)128)257-192(306)151(92-165(218)280)263-196(310)156-53-30-74-267(156)199(313)125(210)88-161(214)276)47-21-24-68-228-171(285)131(45-19-22-66-207)246-183(297)140(77-106-31-5-3-6-32-106)252-179(293)136(50-27-71-231-203(224)225)247-181(295)138(62-64-158(211)273)250-189(303)148(89-162(215)277)260-185(299)142(79-108-54-58-116(271)59-55-108)254-187(301)146(84-113-95-235-129-43-17-12-38-120(113)129)258-193(307)152(102-269)264-176(290)133(48-25-69-229-201(220)221)241-167(282)98-239-173(287)144(82-111-93-233-127-41-15-10-36-118(111)127)256-191(305)150(91-164(217)279)262-195(309)155-52-29-73-266(155)198(312)124(209)87-160(213)275/h3-18,31-44,54-61,81,86,93-96,124-125,131-156,233-236,269-272H,2,19-30,45-53,62-80,82-85,87-92,97-105,207-210H2,1H3,(H2,211,273)(H2,212,274)(H2,213,275)(H2,214,276)(H2,215,277)(H2,216,278)(H2,217,279)(H2,218,280)(H2,219,281)(H,228,285)(H,237,289)(H,238,286)(H,239,287)(H,240,288)(H,241,282)(H,242,283)(H,243,284)(H,245,292)(H,246,297)(H,247,295)(H,248,296)(H,249,298)(H,250,303)(H,251,304)(H,252,293)(H,253,294)(H,254,301)(H,255,302)(H,256,305)(H,257,306)(H,258,307)(H,259,308)(H,260,299)(H,261,300)(H,262,309)(H,263,310)(H,264,290)(H,265,291)(H4,220,221,229)(H4,222,223,230)(H4,224,225,231)(H4,226,227,232)/t124-,125+,131-,132-,133-,134+,135+,136-,137+,138-,139+,140-,141+,142-,143+,144-,145+,146-,147+,148-,149+,150-,151+,152-,153+,154-,155-,156+,206?/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC/N=C(/N)N[H])NC(=O)[C@@H](CCC(=O)N[H])NC(=O)[C@@H](CC(=O)N[H])NC(=O)[C@@H](Cc1ccc(O[H])cc1)NC(=O)[C@@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H](CO[H])NC(=O)[C@@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H](CC(=O)N[H])NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(N)=O [H]NC(=O)CCC(NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(N)=O YVBJCWRIOFLCLB-DWGHUYGZSA-N . PDC_00288 PDC-Z12 Investigative . 4466.977 . C206H274N62O49S2 1865.58 4464.029605 -16.5712 319 58 61 137 "InChI=1S/C206H274N62O49S2/c1-2-206(123-86-157-171-115(81-110-35-9-14-40-126(110)244-171)101-268(157)198(312)122(123)104-316-201(206)315)317-170(285)66-76-318-319-105-154(176(290)237-97-166(219)281)243-169(284)100-238-173(287)132(245-179(293)135(46-20-23-68-208)249-185(299)141(78-107-33-7-4-8-34-107)253-181(295)137(51-28-73-232-205(226)227)248-183(297)139(63-65-159(212)274)251-191(305)149(90-163(216)278)261-187(301)143(80-109-56-60-117(272)61-57-109)255-189(303)147(85-114-96-236-130-44-18-13-39-121(114)130)259-195(309)153(103-270)265-178(292)134(49-26-71-230-203(222)223)242-168(283)99-240-175(289)145(83-112-94-234-128-42-16-11-37-119(112)128)257-193(307)151(92-165(218)280)263-197(311)156-53-30-75-267(156)200(314)125(210)88-161(214)276)47-21-24-69-228-172(286)131(45-19-22-67-207)246-184(298)140(77-106-31-5-3-6-32-106)252-180(294)136(50-27-72-231-204(224)225)247-182(296)138(62-64-158(211)273)250-190(304)148(89-162(215)277)260-186(300)142(79-108-54-58-116(271)59-55-108)254-188(302)146(84-113-95-235-129-43-17-12-38-120(113)129)258-194(308)152(102-269)264-177(291)133(48-25-70-229-202(220)221)241-167(282)98-239-174(288)144(82-111-93-233-127-41-15-10-36-118(111)127)256-192(306)150(91-164(217)279)262-196(310)155-52-29-74-266(155)199(313)124(209)87-160(213)275/h3-18,31-44,54-61,81,86,93-96,124-125,131-156,233-236,269-272H,2,19-30,45-53,62-80,82-85,87-92,97-105,207-210H2,1H3,(H2,211,273)(H2,212,274)(H2,213,275)(H2,214,276)(H2,215,277)(H2,216,278)(H2,217,279)(H2,218,280)(H2,219,281)(H,228,286)(H,237,290)(H,238,287)(H,239,288)(H,240,289)(H,241,282)(H,242,283)(H,243,284)(H,245,293)(H,246,298)(H,247,296)(H,248,297)(H,249,299)(H,250,304)(H,251,305)(H,252,294)(H,253,295)(H,254,302)(H,255,303)(H,256,306)(H,257,307)(H,258,308)(H,259,309)(H,260,300)(H,261,301)(H,262,310)(H,263,311)(H,264,291)(H,265,292)(H4,220,221,229)(H4,222,223,230)(H4,224,225,231)(H4,226,227,232)/t124-,125+,131-,132-,133-,134+,135+,136-,137+,138-,139+,140-,141+,142-,143+,144-,145+,146-,147+,148-,149+,150-,151+,152-,153+,154-,155-,156+,206?/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC/N=C(/N)N[H])NC(=O)[C@@H](CCC(=O)N[H])NC(=O)[C@@H](CC(=O)N[H])NC(=O)[C@@H](Cc1ccc(O[H])cc1)NC(=O)[C@@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H](CO[H])NC(=O)[C@@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H](CC(=O)N[H])NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(N)=O [H]NC(=O)CCC(NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(N)=O NDVOXZINWCYFDG-DWGHUYGZSA-N . PDC_00289 PDC-Z2 Investigative . 2460.753 . C114H146N32O27S2 969.54 2459.047659 -5.7394 175 29 34 72 "InChI=1S/C114H146N32O27S2/c1-2-114(70-50-87-95-65(47-62-19-6-9-22-71(62)134-95)57-146(87)108(168)69(70)59-172-110(114)170)173-113(171)128-41-44-175-174-43-40-125-92(153)35-36-93(154)133-84(53-91(119)152)109(169)145-42-16-28-86(145)107(167)143-83(52-90(118)151)105(165)140-80(48-63-54-129-72-23-10-7-20-67(63)72)97(157)131-56-94(155)132-75(26-14-38-126-111(121)122)98(158)144-85(58-147)106(166)141-81(49-64-55-130-73-24-11-8-21-68(64)73)103(163)139-79(46-61-29-31-66(148)32-30-61)102(162)142-82(51-89(117)150)104(164)137-77(33-34-88(116)149)100(160)136-76(27-15-39-127-112(123)124)99(159)138-78(45-60-17-4-3-5-18-60)101(161)135-74(96(120)156)25-12-13-37-115/h3-11,17-24,29-32,47,50,54-55,74-86,129-130,147-148H,2,12-16,25-28,33-46,48-49,51-53,56-59,115H2,1H3,(H2,116,149)(H2,117,150)(H2,118,151)(H2,119,152)(H2,120,156)(H,125,153)(H,128,171)(H,131,157)(H,132,155)(H,133,154)(H,135,161)(H,136,160)(H,137,164)(H,138,159)(H,139,163)(H,140,165)(H,141,166)(H,142,162)(H,143,167)(H,144,158)(H4,121,122,126)(H4,123,124,127)/t74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,114?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CCC(=O)NCCSSCCNC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)CCC(=O)NCCSSCCNC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O ZBQDPSRJDSRXFI-QJXMNEGHSA-N . PDC_00290 PDC-Z3 Investigative . 2714.008 . C131H169N35O30 1056.84 2712.277459 -5.966 196 32 35 80 "InChI=1S/C131H169N35O30/c1-4-131(82-58-101-110-77(55-74-29-13-16-32-83(74)153-110)67-166(101)125(191)81(82)69-195-127(131)193)196-130(194)144-47-21-7-12-39-106(173)147-64-107(174)151-91(52-71-25-8-5-9-26-71)117(183)157-90(51-70(2)3)112(178)148-66-109(176)152-98(61-105(136)172)126(192)165-50-24-38-100(165)124(190)163-97(60-104(135)171)122(188)160-94(56-75-62-145-84-33-17-14-30-79(75)84)113(179)149-65-108(175)150-87(36-22-48-142-128(138)139)114(180)164-99(68-167)123(189)161-95(57-76-63-146-85-34-18-15-31-80(76)85)120(186)159-93(54-73-40-42-78(168)43-41-73)119(185)162-96(59-103(134)170)121(187)156-89(44-45-102(133)169)116(182)155-88(37-23-49-143-129(140)141)115(181)158-92(53-72-27-10-6-11-28-72)118(184)154-86(111(137)177)35-19-20-46-132/h5-6,8-11,13-18,25-34,40-43,55,58,62-63,70,86-100,145-146,167-168H,4,7,12,19-24,35-39,44-54,56-57,59-61,64-69,132H2,1-3H3,(H2,133,169)(H2,134,170)(H2,135,171)(H2,136,172)(H2,137,177)(H,144,194)(H,147,173)(H,148,178)(H,149,179)(H,150,175)(H,151,174)(H,152,176)(H,154,184)(H,155,182)(H,156,187)(H,157,183)(H,158,181)(H,159,186)(H,160,188)(H,161,189)(H,162,185)(H,163,190)(H,164,180)(H4,138,139,142)(H4,140,141,143)/t86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,131?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCCCCNC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCCCCNC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O ZDWZXFPYKPZXKB-RISVALARSA-N . PDC_00291 PDC-Z4 Investigative . 2405.673 . C111H141N31O27S2 963.66 2404.00546 -5.8815 171 28 35 70 "InChI=1S/C111H141N31O27S2/c1-2-111(67-46-85-91-62(43-59-19-6-9-22-69(59)129-91)53-142(85)105(163)66(67)55-168-107(111)165)169-110(166)167-39-40-170-171-56-68(113)93(151)139-82(49-89(117)148)106(164)141-38-16-28-84(141)104(162)138-81(48-88(116)147)102(160)135-78(44-60-50-125-70-23-10-7-20-64(60)70)94(152)127-52-90(149)128-73(26-14-36-123-108(119)120)95(153)140-83(54-143)103(161)136-79(45-61-51-126-71-24-11-8-21-65(61)71)100(158)134-77(42-58-29-31-63(144)32-30-58)99(157)137-80(47-87(115)146)101(159)132-75(33-34-86(114)145)97(155)131-74(27-15-37-124-109(121)122)96(154)133-76(41-57-17-4-3-5-18-57)98(156)130-72(92(118)150)25-12-13-35-112/h3-11,17-24,29-32,43,46,50-51,68,72-84,125-126,143-144H,2,12-16,25-28,33-42,44-45,47-49,52-56,112-113H2,1H3,(H2,114,145)(H2,115,146)(H2,116,147)(H2,117,148)(H2,118,150)(H,127,152)(H,128,149)(H,130,156)(H,131,155)(H,132,159)(H,133,154)(H,134,158)(H,135,160)(H,136,161)(H,137,157)(H,138,162)(H,139,151)(H,140,153)(H4,119,120,123)(H4,121,122,124)/t68-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,111?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(N)=O BOOGQLQRFWNOKW-ZAYOASONSA-N . PDC_00292 PDC-Z5 Investigative . 2389.674 . C111H141N31O26S2 954.43 2388.010546 -6.1014 170 28 34 70 "InChI=1S/C111H141N31O26S2/c1-2-111(67-46-85-92-62(43-59-19-6-9-22-69(59)129-92)53-142(85)106(164)66(67)55-167-108(111)166)168-91(150)35-40-169-170-56-68(113)94(152)139-82(49-89(117)148)107(165)141-39-16-28-84(141)105(163)138-81(48-88(116)147)103(161)135-78(44-60-50-125-70-23-10-7-20-64(60)70)95(153)127-52-90(149)128-73(26-14-37-123-109(119)120)96(154)140-83(54-143)104(162)136-79(45-61-51-126-71-24-11-8-21-65(61)71)101(159)134-77(42-58-29-31-63(144)32-30-58)100(158)137-80(47-87(115)146)102(160)132-75(33-34-86(114)145)98(156)131-74(27-15-38-124-110(121)122)97(155)133-76(41-57-17-4-3-5-18-57)99(157)130-72(93(118)151)25-12-13-36-112/h3-11,17-24,29-32,43,46,50-51,68,72-84,125-126,143-144H,2,12-16,25-28,33-42,44-45,47-49,52-56,112-113H2,1H3,(H2,114,145)(H2,115,146)(H2,116,147)(H2,117,148)(H2,118,151)(H,127,153)(H,128,149)(H,130,157)(H,131,156)(H,132,160)(H,133,155)(H,134,159)(H,135,161)(H,136,162)(H,137,158)(H,138,163)(H,139,152)(H,140,154)(H4,119,120,123)(H4,121,122,124)/t68-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,111?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(N)=O PLCXTBOLYRHBDK-ZAYOASONSA-N . PDC_00293 PDC-Z6 Investigative . 2496.761 . C118H150N32O28S 991.81 2495.101803 -6.4518 179 28 35 73 "InChI=1S/C118H150N32O28S/c1-2-118(71-49-89-98-66(46-63-22-8-11-25-73(63)136-98)57-150(89)112(173)70(71)59-177-115(118)176)178-97(159)32-7-4-16-42-149-96(158)53-90(114(149)175)179-60-72(120)100(161)146-86(52-94(124)156)113(174)148-43-19-31-88(148)111(172)145-85(51-93(123)155)109(170)142-82(47-64-54-132-74-26-12-9-23-68(64)74)101(162)134-56-95(157)135-77(29-17-40-130-116(126)127)102(163)147-87(58-151)110(171)143-83(48-65-55-133-75-27-13-10-24-69(65)75)107(168)141-81(45-62-33-35-67(152)36-34-62)106(167)144-84(50-92(122)154)108(169)139-79(37-38-91(121)153)104(165)138-78(30-18-41-131-117(128)129)103(164)140-80(44-61-20-5-3-6-21-61)105(166)137-76(99(125)160)28-14-15-39-119/h3,5-6,8-13,20-27,33-36,46,49,54-55,72,76-88,90,132-133,151-152H,2,4,7,14-19,28-32,37-45,47-48,50-53,56-60,119-120H2,1H3,(H2,121,153)(H2,122,154)(H2,123,155)(H2,124,156)(H2,125,160)(H,134,162)(H,135,157)(H,137,166)(H,138,165)(H,139,169)(H,140,164)(H,141,168)(H,142,170)(H,143,171)(H,144,167)(H,145,172)(H,146,161)(H,147,163)(H4,126,127,130)(H4,128,129,131)/t72-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,90?,118?/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)N[H])C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)N[H])C(N)=O WIYHLQGWGUDCBH-GRIJKLJFSA-N . PDC_00294 PDC-Z7 Investigative . 2389.674 . C111H141N31O26S2 954.43 2388.010546 -6.1014 170 28 34 69 "InChI=1S/C111H141N31O26S2/c1-2-111(67-46-85-92-62(43-59-19-6-9-22-70(59)130-92)53-142(85)106(164)66(67)55-167-108(111)166)168-91(150)35-40-169-170-56-69(113)94(152)123-36-13-12-25-73(93(118)151)131-99(157)77(41-57-17-4-3-5-18-57)134-97(155)75(27-15-38-125-110(121)122)132-98(156)76(33-34-86(114)145)133-102(160)81(48-88(116)147)138-100(158)78(42-58-29-31-63(144)32-30-58)135-101(159)80(45-61-51-127-72-24-11-8-21-65(61)72)137-104(162)83(54-143)140-96(154)74(26-14-37-124-109(119)120)129-90(149)52-128-95(153)79(44-60-50-126-71-23-10-7-20-64(60)71)136-103(161)82(49-89(117)148)139-105(163)84-28-16-39-141(84)107(165)68(112)47-87(115)146/h3-11,17-24,29-32,43,46,50-51,68-69,73-84,126-127,143-144H,2,12-16,25-28,33-42,44-45,47-49,52-56,112-113H2,1H3,(H2,114,145)(H2,115,146)(H2,116,147)(H2,117,148)(H2,118,151)(H,123,152)(H,128,153)(H,129,149)(H,131,157)(H,132,156)(H,133,160)(H,134,155)(H,135,159)(H,136,161)(H,137,162)(H,138,158)(H,139,163)(H,140,154)(H4,119,120,124)(H4,121,122,125)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,111?/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(N)=O [H]NC(=O)CCC(NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)C(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(N)=O CEEHDBHMZLRBNI-IWLLVGPUSA-N . PDC_00295 PDC-Z8 Investigative . 2405.673 . C111H141N31O27S2 963.66 2404.00546 -5.8815 171 28 35 69 "InChI=1S/C111H141N31O27S2/c1-2-111(67-46-85-91-62(43-59-19-6-9-22-70(59)130-91)53-142(85)105(163)66(67)55-168-107(111)165)169-110(166)167-39-40-170-171-56-69(113)93(151)123-35-13-12-25-73(92(118)150)131-98(156)77(41-57-17-4-3-5-18-57)134-96(154)75(27-15-37-125-109(121)122)132-97(155)76(33-34-86(114)145)133-101(159)81(48-88(116)147)138-99(157)78(42-58-29-31-63(144)32-30-58)135-100(158)80(45-61-51-127-72-24-11-8-21-65(61)72)137-103(161)83(54-143)140-95(153)74(26-14-36-124-108(119)120)129-90(149)52-128-94(152)79(44-60-50-126-71-23-10-7-20-64(60)71)136-102(160)82(49-89(117)148)139-104(162)84-28-16-38-141(84)106(164)68(112)47-87(115)146/h3-11,17-24,29-32,43,46,50-51,68-69,73-84,126-127,143-144H,2,12-16,25-28,33-42,44-45,47-49,52-56,112-113H2,1H3,(H2,114,145)(H2,115,146)(H2,116,147)(H2,117,148)(H2,118,150)(H,123,151)(H,128,152)(H,129,149)(H,131,156)(H,132,155)(H,133,159)(H,134,154)(H,135,158)(H,136,160)(H,137,161)(H,138,157)(H,139,162)(H,140,153)(H4,119,120,124)(H4,121,122,125)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,111?/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(N)=O [H]NC(=O)CCC(NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)N[H])C(N)=O WBWORJREWMFVCI-IWLLVGPUSA-N . PDC_00296 PDC-Z9 Investigative . 2496.761 . C118H150N32O28S 991.81 2495.101803 -6.4518 179 28 35 72 "InChI=1S/C118H150N32O28S/c1-2-118(71-49-89-98-66(46-63-22-8-11-25-74(63)137-98)57-150(89)112(173)70(71)59-177-115(118)176)178-97(159)32-7-4-16-42-149-96(158)53-90(114(149)175)179-60-73(120)100(161)130-39-15-14-28-77(99(125)160)138-105(166)81(44-61-20-5-3-6-21-61)141-103(164)79(30-18-41-132-117(128)129)139-104(165)80(37-38-91(121)153)140-108(169)85(51-93(123)155)145-106(167)82(45-62-33-35-67(152)36-34-62)142-107(168)84(48-65-55-134-76-27-13-10-24-69(65)76)144-110(171)87(58-151)147-102(163)78(29-17-40-131-116(126)127)136-95(157)56-135-101(162)83(47-64-54-133-75-26-12-9-23-68(64)75)143-109(170)86(52-94(124)156)146-111(172)88-31-19-43-148(88)113(174)72(119)50-92(122)154/h3,5-6,8-13,20-27,33-36,46,49,54-55,72-73,77-88,90,133-134,151-152H,2,4,7,14-19,28-32,37-45,47-48,50-53,56-60,119-120H2,1H3,(H2,121,153)(H2,122,154)(H2,123,155)(H2,124,156)(H2,125,160)(H,130,161)(H,135,162)(H,136,157)(H,138,166)(H,139,165)(H,140,169)(H,141,164)(H,142,168)(H,143,170)(H,144,171)(H,145,167)(H,146,172)(H,147,163)(H4,126,127,131)(H4,128,129,132)/t72-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,90?,118?/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)N[H])C(N)=O [H]NC(=O)CCC(NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)C(CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)N[H])C(N)=O JGDMXDLVGKMILB-ZCZMRULVSA-N . PDC_00297 PDIP-alk-PQ Investigative . 4155.104 . C193H318N50O47S2 1521.88 4152.347189 -7.1607 292 51 60 95 "InChI=1S/C193H318N50O47S2/c1-22-112(15)160-188(283)223-129(54-30-38-77-198)170(265)215-127(52-28-36-75-196)172(267)225-137(86-108(7)8)179(274)227-136(85-107(5)6)178(273)221-133(69-71-158(256)257)174(269)232-144(103-244)166(261)209-96-153(251)206-99-156(254)213-143(102-241-101-121(239-240-241)49-42-60-150(248)203-81-43-47-116(19)211-135-93-124(290-21)92-120-48-44-82-204-164(120)135)165(260)208-95-152(250)205-98-155(253)212-117(20)192(287)243-84-46-59-149(243)187(282)231-140(89-111(13)14)181(276)229-142(91-119-63-67-123(247)68-64-119)184(279)220-126(51-27-35-74-195)169(264)218-132(57-33-41-80-201)177(272)236-163(115(18)25-4)191(286)238-161(113(16)23-2)189(284)224-130(55-31-39-78-199)171(266)216-128(53-29-37-76-197)173(268)226-138(87-109(9)10)182(277)234-147(185(280)222-134(70-72-159(258)259)175(270)233-145(104-245)193(288)289)106-292-291-105-146(214-151(249)94-202)167(262)210-97-154(252)207-100-157(255)242-83-45-58-148(242)186(281)230-139(88-110(11)12)180(275)228-141(90-118-61-65-122(246)66-62-118)183(278)219-125(50-26-34-73-194)168(263)217-131(56-32-40-79-200)176(271)235-162(114(17)24-3)190(285)237-160/h44,48,61-68,82,92-93,101,107-117,125-134,136-149,160-163,211,244-247H,22-43,45-47,49-60,69-81,83-91,94-100,102-106,194-202H2,1-21H3,(H,203,248)(H,205,250)(H,206,251)(H,207,252)(H,208,260)(H,209,261)(H,210,262)(H,212,253)(H,213,254)(H,214,249)(H,215,265)(H,216,266)(H,217,263)(H,218,264)(H,219,278)(H,220,279)(H,221,273)(H,222,280)(H,223,283)(H,224,284)(H,225,267)(H,226,268)(H,227,274)(H,228,275)(H,229,276)(H,230,281)(H,231,282)(H,232,269)(H,233,270)(H,234,277)(H,235,271)(H,236,272)(H,237,285)(H,238,286)(H,256,257)(H,258,259)(H,288,289)/t112-,113-,114-,115-,116?,117-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,160-,161-,162-,163-/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CN[H])CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO[H])C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cn2cc(CCCC(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)nn2)NC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC1=O [H]NCCCCC1NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(NC(=O)CN[H])CSSCC(C(=O)NC(CCC(=O)O)C(=O)NC(CO[H])C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(Cn2cc(CCCC(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)nn2)NC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC1=O FPTFQVSHGAHCEO-MTAAAIEISA-N . PDC_00298 PDIP-DBCO-SS-PQ Investigative . 4527.575 . C211H334N52O50S4 1580.52 4524.407424 -3.415 317 52 65 101 "InChI=1S/C211H334N52O50S4/c1-22-123(15)175-205(304)242-142(59-34-42-84-216)187(286)234-140(57-32-40-82-214)189(288)244-150(97-119(7)8)196(295)246-149(96-118(5)6)195(294)240-146(74-76-173(277)278)191(290)251-157(114-264)183(282)228-107-167(271)225-110-170(274)232-156(113-263-181-137-54-28-29-63-161(137)262(112-132-51-26-27-53-136(132)180(181)258-259-263)171(275)78-90-221-164(268)79-94-314-315-95-93-313-211(311)223-89-46-50-127(19)230-148-104-135(312-21)103-131-52-47-88-222-179(131)148)182(281)227-106-166(270)224-109-169(273)231-128(20)209(308)261-92-49-65-163(261)204(303)250-153(100-122(13)14)198(297)248-155(102-130-68-72-134(267)73-69-130)201(300)239-139(56-31-39-81-213)186(285)237-145(62-37-45-87-219)194(293)255-178(126(18)25-4)208(307)257-176(124(16)23-2)206(305)243-143(60-35-43-85-217)188(287)235-141(58-33-41-83-215)190(289)245-151(98-120(9)10)199(298)253-160(202(301)241-147(75-77-174(279)280)192(291)252-158(115-265)210(309)310)117-317-316-116-159(233-165(269)105-220)184(283)229-108-168(272)226-111-172(276)260-91-48-64-162(260)203(302)249-152(99-121(11)12)197(296)247-154(101-129-66-70-133(266)71-67-129)200(299)238-138(55-30-38-80-212)185(284)236-144(61-36-44-86-218)193(292)254-177(125(17)24-3)207(306)256-175/h26-29,47,51-54,63,66-73,88,103-104,118-128,138-147,149-160,162-163,175-178,230,264-267H,22-25,30-46,48-50,55-62,64-65,74-87,89-102,105-117,212-220H2,1-21H3,(H,221,268)(H,223,311)(H,224,270)(H,225,271)(H,226,272)(H,227,281)(H,228,282)(H,229,283)(H,231,273)(H,232,274)(H,233,269)(H,234,286)(H,235,287)(H,236,284)(H,237,285)(H,238,299)(H,239,300)(H,240,294)(H,241,301)(H,242,304)(H,243,305)(H,244,288)(H,245,289)(H,246,295)(H,247,296)(H,248,297)(H,249,302)(H,250,303)(H,251,290)(H,252,291)(H,253,298)(H,254,292)(H,255,293)(H,256,306)(H,257,307)(H,277,278)(H,279,280)(H,309,310)/t123-,124-,125-,126-,127?,128-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,162-,163-,175-,176-,177-,178-/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CN[H])CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO[H])C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cn2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCSSCCOC(=O)NCCCC(C)Nc2cc(OC)cc4cccnc24)Cc2ccccc2-3)NC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC1=O [H]NCCCCC1NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(NC(=O)CN[H])CSSCC(C(=O)NC(CCC(=O)O)C(=O)NC(CO[H])C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(Cn2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCSSCCOC(=O)NCCCC(C)Nc2cc(OC)cc4cccnc24)Cc2ccccc2-3)NC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC1=O NKDCNFBGYJQNRV-XBQSVTPVSA-N . PDC_00299 PDIP-DBCO-triox-PQ Investigative . 4657.671 . C222H348N52O53S2 1608.21 4654.557576 -2.1891 329 52 66 100 "InChI=1S/C222H348N52O53S2/c1-22-128(15)184-214(315)253-151(59-34-42-86-227)196(297)245-149(57-32-40-84-225)198(299)255-159(97-124(7)8)205(306)257-158(96-123(5)6)204(305)251-155(74-76-182(288)289)200(301)262-166(119-275)192(293)239-112-176(282)236-115-179(285)243-165(118-274-190-146-54-28-29-63-170(146)273(117-139-51-26-27-53-145(139)189(190)269-270-274)180(286)79-92-232-173(279)78-80-221(325-222(327-326-221)140-102-136-101-137(104-140)105-141(222)103-136)81-95-324-220(322)234-91-46-50-132(19)241-157-109-144(323-21)108-138-52-47-90-233-188(138)157)191(292)238-111-175(281)235-114-178(284)242-133(20)218(319)272-94-49-65-172(272)213(314)261-162(100-127(13)14)207(308)259-164(107-135-68-72-143(278)73-69-135)210(311)250-148(56-31-39-83-224)195(296)248-154(62-37-45-89-230)203(304)266-187(131(18)25-4)217(318)268-185(129(16)23-2)215(316)254-152(60-35-43-87-228)197(298)246-150(58-33-41-85-226)199(300)256-160(98-125(9)10)208(309)264-169(211(312)252-156(75-77-183(290)291)201(302)263-167(120-276)219(320)321)122-329-328-121-168(244-174(280)110-231)193(294)240-113-177(283)237-116-181(287)271-93-48-64-171(271)212(313)260-161(99-126(11)12)206(307)258-163(106-134-66-70-142(277)71-67-134)209(310)249-147(55-30-38-82-223)194(295)247-153(61-36-44-88-229)202(303)265-186(130(17)24-3)216(317)267-184/h26-29,47,51-54,63,66-73,90,108-109,123-133,136-137,140-141,147-156,158-169,171-172,184-187,241,275-278H,22-25,30-46,48-50,55-62,64-65,74-89,91-107,110-122,223-231H2,1-21H3,(H,232,279)(H,234,322)(H,235,281)(H,236,282)(H,237,283)(H,238,292)(H,239,293)(H,240,294)(H,242,284)(H,243,285)(H,244,280)(H,245,297)(H,246,298)(H,247,295)(H,248,296)(H,249,310)(H,250,311)(H,251,305)(H,252,312)(H,253,315)(H,254,316)(H,255,299)(H,256,300)(H,257,306)(H,258,307)(H,259,308)(H,260,313)(H,261,314)(H,262,301)(H,263,302)(H,264,309)(H,265,303)(H,266,304)(H,267,317)(H,268,318)(H,288,289)(H,290,291)(H,320,321)/t128-,129-,130-,131-,132?,133-,136-,137+,140-,141+,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,171-,172-,184-,185-,186-,187-,221?,222?/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CN[H])CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO[H])C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cn2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCC2(CCOC(=O)NCCCC(C)Nc4cc(OC)cc5cccnc45)OOC4(O2)[C@H]2C[C@@H]5C[C@@H](C[C@H]4C5)C2)Cc2ccccc2-3)NC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC1=O [H]NCCCCC1NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(NC(=O)CN[H])CSSCC(C(=O)NC(CCC(=O)O)C(=O)NC(CO[H])C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(Cn2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCC2(CCOC(=O)NCCCC(C)Nc4cc(OC)cc5cccnc45)OOC4(O2)C2CC5CC(C2)CC4C5)Cc2ccccc2-3)NC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC1=O YTFSWHBDOXPVDP-LRISOYDASA-N . PDC_00300 PDIP-PEG1-PQ Investigative . 4171.103 . C193H318N50O48S2 1531.11 4168.342104 -7.5767 293 51 61 96 "InChI=1S/C193H318N50O48S2/c1-22-112(15)160-188(283)223-129(52-30-38-75-198)170(265)215-127(50-28-36-73-196)172(267)225-137(85-108(7)8)179(274)227-136(84-107(5)6)178(273)221-133(66-68-158(256)257)174(269)232-144(102-244)166(261)209-95-153(251)206-98-156(254)213-143(101-241-100-121(239-240-241)104-291-83-70-150(248)203-79-42-46-116(19)211-135-92-124(290-21)91-120-47-43-80-204-164(120)135)165(260)208-94-152(250)205-97-155(253)212-117(20)192(287)243-82-45-57-149(243)187(282)231-140(88-111(13)14)181(276)229-142(90-119-60-64-123(247)65-61-119)184(279)220-126(49-27-35-72-195)169(264)218-132(55-33-41-78-201)177(272)236-163(115(18)25-4)191(286)238-161(113(16)23-2)189(284)224-130(53-31-39-76-199)171(266)216-128(51-29-37-74-197)173(268)226-138(86-109(9)10)182(277)234-147(185(280)222-134(67-69-159(258)259)175(270)233-145(103-245)193(288)289)106-293-292-105-146(214-151(249)93-202)167(262)210-96-154(252)207-99-157(255)242-81-44-56-148(242)186(281)230-139(87-110(11)12)180(275)228-141(89-118-58-62-122(246)63-59-118)183(278)219-125(48-26-34-71-194)168(263)217-131(54-32-40-77-200)176(271)235-162(114(17)24-3)190(285)237-160/h43,47,58-65,80,91-92,100,107-117,125-134,136-149,160-163,211,244-247H,22-42,44-46,48-57,66-79,81-90,93-99,101-106,194-202H2,1-21H3,(H,203,248)(H,205,250)(H,206,251)(H,207,252)(H,208,260)(H,209,261)(H,210,262)(H,212,253)(H,213,254)(H,214,249)(H,215,265)(H,216,266)(H,217,263)(H,218,264)(H,219,278)(H,220,279)(H,221,273)(H,222,280)(H,223,283)(H,224,284)(H,225,267)(H,226,268)(H,227,274)(H,228,275)(H,229,276)(H,230,281)(H,231,282)(H,232,269)(H,233,270)(H,234,277)(H,235,271)(H,236,272)(H,237,285)(H,238,286)(H,256,257)(H,258,259)(H,288,289)/t112-,113-,114-,115-,116?,117-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,160-,161-,162-,163-/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CN[H])CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO[H])C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cn2cc(COCCC(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)nn2)NC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC1=O [H]NCCCCC1NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(NC(=O)CN[H])CSSCC(C(=O)NC(CCC(=O)O)C(=O)NC(CO[H])C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(Cn2cc(COCCC(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)nn2)NC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC1=O OCGYIGUCQCTPCD-MTAAAIEISA-N . PDC_00301 PDIP-PEG3-PQ Investigative . 4259.209 . C197H326N50O50S2 1549.57 4256.394533 -7.5435 299 51 63 102 "InChI=1S/C197H326N50O50S2/c1-22-116(15)164-192(287)227-133(52-30-38-75-202)174(269)219-131(50-28-36-73-200)176(271)229-141(89-112(7)8)183(278)231-140(88-111(5)6)182(277)225-137(66-68-162(260)261)178(273)236-148(106-248)170(265)213-99-157(255)210-102-160(258)217-147(105-245-104-125(243-244-245)108-297-87-86-296-85-84-295-83-70-154(252)207-79-42-46-120(19)215-139-96-128(294-21)95-124-47-43-80-208-168(124)139)169(264)212-98-156(254)209-101-159(257)216-121(20)196(291)247-82-45-57-153(247)191(286)235-144(92-115(13)14)185(280)233-146(94-123-60-64-127(251)65-61-123)188(283)224-130(49-27-35-72-199)173(268)222-136(55-33-41-78-205)181(276)240-167(119(18)25-4)195(290)242-165(117(16)23-2)193(288)228-134(53-31-39-76-203)175(270)220-132(51-29-37-74-201)177(272)230-142(90-113(9)10)186(281)238-151(189(284)226-138(67-69-163(262)263)179(274)237-149(107-249)197(292)293)110-299-298-109-150(218-155(253)97-206)171(266)214-100-158(256)211-103-161(259)246-81-44-56-152(246)190(285)234-143(91-114(11)12)184(279)232-145(93-122-58-62-126(250)63-59-122)187(282)223-129(48-26-34-71-198)172(267)221-135(54-32-40-77-204)180(275)239-166(118(17)24-3)194(289)241-164/h43,47,58-65,80,95-96,104,111-121,129-138,140-153,164-167,215,248-251H,22-42,44-46,48-57,66-79,81-94,97-103,105-110,198-206H2,1-21H3,(H,207,252)(H,209,254)(H,210,255)(H,211,256)(H,212,264)(H,213,265)(H,214,266)(H,216,257)(H,217,258)(H,218,253)(H,219,269)(H,220,270)(H,221,267)(H,222,268)(H,223,282)(H,224,283)(H,225,277)(H,226,284)(H,227,287)(H,228,288)(H,229,271)(H,230,272)(H,231,278)(H,232,279)(H,233,280)(H,234,285)(H,235,286)(H,236,273)(H,237,274)(H,238,281)(H,239,275)(H,240,276)(H,241,289)(H,242,290)(H,260,261)(H,262,263)(H,292,293)/t116-,117-,118-,119-,120?,121-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,164-,165-,166-,167-/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CN[H])CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO[H])C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cn2cc(COCCOCCOCCC(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)nn2)NC(=O)CNC(=O)CNC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCCCN[H])NC1=O [H]NCCCCC1NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(NC(=O)CN[H])CSSCC(C(=O)NC(CCC(=O)O)C(=O)NC(CO[H])C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(Cn2cc(COCCOCCOCCC(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)nn2)NC(=O)CNC(=O)CNC(=O)C(CO[H])NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C([H])(C(C)CC)NC(=O)C(CCCCN[H])NC1=O JMSLBLGVVVEJNW-CBGJTGSBSA-N . PDC_00302 PEN-221 Phase 2 . 1786.584 . C83H109ClN14O20S4 511.55 1784.651394 3.312 122 15 26 27 "InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82+,83+/m1/s1" COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCSSCC(NC(=O)C1CSSCC(NC(=O)C(N)Cc3ccccc3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(N)=O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2 JVPMJFUBODFGNB-UFDFPQQFSA-N . PDC_00303 Peptide 18-4-doxorubicin Investigative . 2145.423 . C105H137N19O28S 764.72 2143.960116 -0.04373 153 24 30 54 "InChI=1S/C105H137N19O28S/c1-8-9-21-66(98(143)117-69(34-36-81(130)131)97(142)114-51(4)93(138)113-52(5)94(139)121-72(40-55-27-31-60(126)32-28-55)101(146)118-68(33-35-79(107)128)100(145)115-67(23-16-37-111-105(109)110)99(144)123-73(39-54-17-11-10-12-18-54)102(147)120-71(92(108)137)38-50(2)3)116-103(148)74(42-59-46-112-65-22-14-13-19-61(59)65)122-96(141)64(106)49-153-78-45-80(129)124(104(78)149)47-56-25-29-57(30-26-56)95(140)119-70-44-82(151-53(6)87(70)132)152-77-43-58(75(127)48-125)41-63-84(77)91(136)86-85(89(63)134)88(133)62-20-15-24-76(150-7)83(62)90(86)135/h10-15,17-20,22,24,27-28,31-32,46,50-53,56-58,64,66-74,77-78,82,87,112,125-126,132,134,136H,8-9,16,21,23,25-26,29-30,33-45,47-49,106H2,1-7H3,(H2,107,128)(H2,108,137)(H,113,138)(H,114,142)(H,115,145)(H,116,148)(H,117,143)(H,118,146)(H,119,140)(H,120,147)(H,121,139)(H,122,141)(H,123,144)(H,130,131)(H4,109,110,111)/t51-,52-,53-,56?,57?,58?,64-,66+,67+,68-,69-,70-,71-,72-,73-,74-,77-,78?,82?,87+/m0/s1" CCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSC1CC(=O)N(CC2CCC(C(=O)N[C@H]3CC(O[C@H]4CC(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)CC2)C1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CSC1CC(=O)N(CC2CCC(C(=O)NC3CC(OC4CC(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)CC2)C1=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O MGOGAWLOXDXOSD-VYFLISMNSA-N . PDC_00304 Peptide-Dox hydrazone Investigative . 2151.431 . C103H139N21O28S 806.26 2149.981914 -1.19153 153 26 32 57 "InChI=1S/C103H139N21O28S/c1-8-9-24-64(95(142)116-67(34-36-79(130)131)94(141)113-51(4)91(138)112-52(5)92(139)119-69(41-55-29-31-57(126)32-30-55)98(145)117-66(33-35-76(106)127)97(144)114-65(26-19-37-110-102(108)109)96(143)121-70(40-54-20-12-10-13-21-54)99(146)118-68(90(107)137)39-50(2)3)115-100(147)71(42-56-47-111-63-25-16-15-22-58(56)63)120-93(140)62(105)49-153-74-44-78(129)124(101(74)148)38-17-11-14-28-77(128)123-122-75(48-125)103(149)45-60-82(73(46-103)152-80-43-61(104)85(132)53(6)151-80)89(136)84-83(87(60)134)86(133)59-23-18-27-72(150-7)81(59)88(84)135/h10,12-13,15-16,18,20-23,25,27,29-32,47,50-53,61-62,64-71,73-74,80,83-85,111,125-126,132,134,136,149H,8-9,11,14,17,19,24,26,28,33-46,48-49,104-105H2,1-7H3,(H2,106,127)(H2,107,137)(H,112,138)(H,113,141)(H,114,144)(H,115,147)(H,116,142)(H,117,145)(H,118,146)(H,119,139)(H,120,140)(H,121,143)(H,123,128)(H,130,131)(H4,108,109,110)/b122-75+/t51-,52-,53-,61-,62-,64+,65+,66-,67-,68-,69-,70-,71-,73?,74?,80-,83?,84?,85+,103-/m0/s1" CCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)[C@]2(O)CC3=C(O)C4C(=O)c5cccc(OC)c5C(=O)C4C(O)=C3C(O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)C2(O)CC3=C(O)C4C(=O)c5cccc(OC)c5C(=O)C4C(O)=C3C(OC3CC(N)C(O)C(C)O3)C2)C1=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O LSXUATXZQJGIRR-DSDVYQHLSA-N . PDC_00306 Peptide-drug conjugate 10 Investigative . 2812.159 . C119H183N41O35S2 1328.67 2810.324169 -12.8107 197 41 49 79 "InChI=1S/C119H183N41O35S2/c1-53-90(166)60(120)42-80(192-53)194-74-46-118(186,44-58-84(74)98(174)88-86(94(58)170)92(168)56-18-8-29-72(188-4)82(56)96(88)172)76(48-161)159-190-50-78(164)139-31-7-6-20-63(150-79(165)51-191-160-77(49-162)119(187)45-59-85(75(47-119)195-81-43-61(121)91(167)54(2)193-81)99(175)89-87(95(59)171)93(169)57-19-9-30-73(189-5)83(57)97(89)173)101(177)140-40-41-196-197-52-71(149-55(3)163)109(185)158-70(28-17-39-148-117(137)138)108(184)157-69(27-16-38-147-116(135)136)107(183)156-68(26-15-37-146-115(133)134)106(182)155-67(25-14-36-145-114(131)132)105(181)154-66(24-13-35-144-113(129)130)104(180)153-65(23-12-34-143-112(127)128)103(179)152-64(22-11-33-142-111(125)126)102(178)151-62(100(122)176)21-10-32-141-110(123)124/h8-9,18-19,29-30,53-54,60-71,74-75,80-81,90-91,161-162,166-167,170-171,174-175,186-187H,6-7,10-17,20-28,31-52,120-121H2,1-5H3,(H2,122,176)(H,139,164)(H,140,177)(H,149,163)(H,150,165)(H,151,178)(H,152,179)(H,153,180)(H,154,181)(H,155,182)(H,156,183)(H,157,184)(H,158,185)(H4,123,124,141)(H4,125,126,142)(H4,127,128,143)(H4,129,130,144)(H4,131,132,145)(H4,133,134,146)(H4,135,136,147)(H4,137,138,148)/b159-76+,160-77+/t53-,54-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,74-,75-,80-,81-,90+,91+,118-,119-/m1/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCNC(=O)[C@H](CCCCNC(=O)CO/N=C(\CO)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CO/N=C(\CO)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(C)=O)C(N)=O [H]NC(N)=NCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCNC(=O)C(CCCCNC(=O)CON=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)CON=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(C)=O)C(N)=O LFPYIZNWCIXONO-JVRDNVEXSA-N . PDC_00307 pHA-AHX-VAP-DOX Investigative . 1830.991 . C83H115N17O28S 726.43 1829.781817 -4.5313 129 22 31 48 "InChI=1S/C83H115N17O28S/c1-38(2)65(77(119)92-47(17-14-27-89-82(86)87)74(116)96-66(40(4)103)78(120)93-48(31-56(85)105)75(117)94-49(35-101)81(123)124)95-72(114)39(3)90-76(118)51-18-15-29-99(51)79(121)50(91-57(106)20-9-7-11-26-88-73(115)42-22-24-43(104)25-23-42)37-129-54-32-59(108)100(80(54)122)28-12-8-10-21-58(107)98-97-55(36-102)83(125)33-45-62(53(34-83)128-60-30-46(84)67(109)41(5)127-60)71(113)64-63(69(45)111)68(110)44-16-13-19-52(126-6)61(44)70(64)112/h13,16,19,22-25,38-41,46-51,53-54,60,65-67,101-104,109,111,113,125H,7-12,14-15,17-18,20-21,26-37,84H2,1-6H3,(H2,85,105)(H,88,115)(H,90,118)(H,91,106)(H,92,119)(H,93,120)(H,94,117)(H,95,114)(H,96,116)(H,98,107)(H,123,124)(H4,86,87,89)/b97-55+/t39-,40+,41-,46-,47-,48-,49-,50?,51+,53-,54?,60+,65+,66-,67+,83-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)C(CSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)NC(=O)CCCCCNC(=O)c1ccc(O)cc1)C(C)C)[C@@H](C)O[H])C(=O)N[C@@H](CO[H])C(=O)O [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)NC(=O)CCCCCNC(=O)c1ccc(O)cc1)C(C)C)C(C)O[H])C(=O)NC(CO[H])C(=O)O RMYUROQEIMCNSY-WSAKQFJUSA-N . PDC_00308 pHA-AOHX-VAP-DOX Investigative . 1832.963 . C82H113N17O29S 735.66 1831.761082 -5.685 129 22 32 48 "InChI=1S/C82H113N17O29S/c1-37(2)64(76(118)91-46(14-11-23-88-81(85)86)73(115)95-65(39(4)102)77(119)92-47(30-55(84)104)74(116)93-48(34-100)80(122)123)94-71(113)38(3)89-75(117)50-15-12-26-98(50)78(120)49(90-56(105)22-27-126-28-24-87-72(114)41-18-20-42(103)21-19-41)36-129-53-31-58(107)99(79(53)121)25-9-7-8-17-57(106)97-96-54(35-101)82(124)32-44-61(52(33-82)128-59-29-45(83)66(108)40(5)127-59)70(112)63-62(68(44)110)67(109)43-13-10-16-51(125-6)60(43)69(63)111/h10,13,16,18-21,37-40,45-50,52-53,59,64-66,100-103,108,110,112,124H,7-9,11-12,14-15,17,22-36,83H2,1-6H3,(H2,84,104)(H,87,114)(H,89,117)(H,90,105)(H,91,118)(H,92,119)(H,93,116)(H,94,113)(H,95,115)(H,97,106)(H,122,123)(H4,85,86,88)/b96-54+/t38-,39+,40-,45-,46-,47-,48-,49?,50+,52-,53?,59+,64+,65-,66+,82-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)C(CSC1CC(=O)N(CCCCCC(=O)N/N=C(\CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)NC(=O)CCOCCNC(=O)c1ccc(O)cc1)C(C)C)[C@@H](C)O[H])C(=O)N[C@@H](CO[H])C(=O)O [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)NC(=O)CCOCCNC(=O)c1ccc(O)cc1)C(C)C)C(C)O[H])C(=O)NC(CO[H])C(=O)O GHHNOZPNPHJVOH-SZUSANTDSA-N . PDC_00309 pHLIP-M-DOX Investigative . 4959.568 . C233H334N48O70S 1864.8 4956.377207 -9.3618 352 60 67 146 "InChI=1S/C233H334N48O70S/c1-30-115(20)187(276-224(340)164-51-40-73-279(164)229(345)161(89-169(236)289)272-205(321)142(65-68-168(235)288)253-204(320)141(67-70-176(297)298)250-172(292)102-243-171(291)98-234)226(342)270-153(86-126-57-63-132(287)64-58-126)216(332)266-155(87-129-99-241-137-47-36-34-44-133(129)137)208(324)248-116(21)196(312)251-139(49-39-72-240-232(238)239)203(319)264-152(85-125-55-61-131(286)62-56-125)207(323)247-118(23)198(314)257-159(92-179(303)304)219(335)267-156(88-130-100-242-138-48-37-35-45-134(130)138)217(333)262-148(80-110(10)11)213(329)265-154(84-124-42-32-31-33-43-124)222(338)277-189(121(26)284)228(344)278-190(122(27)285)231(347)280-74-41-50-163(280)223(339)269-150(82-112(14)15)215(331)261-147(79-109(8)9)212(328)259-146(78-108(6)7)211(327)260-149(81-111(12)13)214(330)268-160(93-180(305)306)220(336)258-144(76-106(2)3)206(322)246-117(22)197(313)255-145(77-107(4)5)210(326)263-151(83-113(16)17)221(337)275-186(114(18)19)225(341)271-157(90-177(299)300)209(325)249-119(24)199(315)256-158(91-178(301)302)218(334)252-140(66-69-175(295)296)201(317)245-103-173(293)274-188(120(25)283)227(343)273-162(202(318)244-101-170(237)290)105-352-167-95-174(294)281(230(167)346)104-127-53-59-128(60-54-127)200(316)254-143-94-181(350-123(28)191(143)307)351-166-97-233(348,71-75-282)96-136-183(166)195(311)185-184(193(136)309)192(308)135-46-38-52-165(349-29)182(135)194(185)310/h31-38,42-48,52,55-58,61-64,99-100,106-123,127-128,139-164,166-167,181,186-191,241-242,282-287,307,309,311,348H,30,39-41,49-51,53-54,59-60,65-98,101-105,234H2,1-29H3,(H2,235,288)(H2,236,289)(H2,237,290)(H,243,291)(H,244,318)(H,245,317)(H,246,322)(H,247,323)(H,248,324)(H,249,325)(H,250,292)(H,251,312)(H,252,334)(H,253,320)(H,254,316)(H,255,313)(H,256,315)(H,257,314)(H,258,336)(H,259,328)(H,260,327)(H,261,331)(H,262,333)(H,263,326)(H,264,319)(H,265,329)(H,266,332)(H,267,335)(H,268,330)(H,269,339)(H,270,342)(H,271,341)(H,272,321)(H,273,343)(H,274,293)(H,275,337)(H,276,340)(H,277,338)(H,278,344)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H4,238,239,240)/t115-,116-,117-,118-,119-,120+,121+,122+,123-,127?,128?,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,166-,167?,181-,186-,187-,188-,189-,190-,191+,233-/m0/s1" [H]NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](CSC1CC(=O)N(CC2CCC(C(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(CCO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)CC2)C1=O)C(=O)NCC(N)=O)[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)O[H])[C@@H](C)CC [H]NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N[H])C(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NC([H])(C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC([H])(C(=O)NC(CSC1CC(=O)N(CC2CCC(C(=O)NC3CC(OC4CC(O)(CCO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)CC2)C1=O)C(=O)NCC(N)=O)C(C)O[H])C(C)C)C(C)O[H])C(C)O[H])C(C)CC JGXCXKGJZIVQRQ-HNLUBNFDSA-N . PDC_00310 pHLIP-PAMAM-DOX Investigative . 12525.194 . C562H960*N181O136S3 4727.44 12517.29303 -58.3348 882 152 198 499 . *[C@H]1[C@@H](NC(=O)CCSSCCC(=O)NCCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCNC(=O)CCCN=[N+]=[N-])CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CC(=O)NCCN)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCNC(=O)CCCN=[N+]=[N-])CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCNC(=O)CCCn2nnc3c2-c2ccccc2CN(C(=O)CCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4cn([H])c5ccccc45)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccc(O[H])cc4)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](C)NC(=O)[C@H](Cc4cn([H])c5ccccc45)NC(=O)[C@H](Cc4ccc(O[H])cc4)NC(=O)[C@@]([H])(NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN[H])[C@@H](C)CC)[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])C(=O)NCC(N)=O)C2=O)c2ccccc2-3)CC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN)C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H]1C *C1C(NC(=O)CCSSCCC(=O)NCCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCNC(=O)CCCN=[N+]=[N-])CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CC(=O)NCCN)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCNC(=O)CCCN=[N+]=[N-])CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCNC(=O)CCCn2nnc3c2-c2ccccc2CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCC(NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C4CCCN4C(=O)C([H])(NC(=O)C([H])(NC(=O)C(Cc4ccccc4)NC(=O)C(CC(C)C)NC(=O)C(Cc4cn([H])c5ccccc45)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc4ccc(O[H])cc4)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(C)NC(=O)C(Cc4cn([H])c5ccccc45)NC(=O)C(Cc4ccc(O[H])cc4)NC(=O)C([H])(NC(=O)C4CCCN4C(=O)C(CC(=O)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CN[H])C(C)CC)C(C)O[H])C(C)O[H])C(C)C)C(C)O[H])C(=O)NCC(N)=O)C2=O)c2ccccc2-3)CC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN)CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC1C . . PDC_00311 pHLIP-SS-DOX Investigative . 4798.385 . C223H319N45O69S2 1809.6 4795.227766 -8.2068 339 59 66 144 "InChI=1S/C223H319N45O69S2/c1-31-109(20)178(264-215(327)157-52-41-70-267(157)220(332)154(86-162(226)277)260-196(308)134(62-65-161(225)276)242-195(307)135(64-67-166(282)283)239-187(299)110(21)224)217(329)258-146(83-121-56-60-125(274)61-57-121)207(319)254-148(84-122-94-230-130-48-37-35-45-126(122)130)199(311)236-111(22)188(300)240-132(50-40-69-229-222(227)228)194(306)252-145(82-120-54-58-124(273)59-55-120)198(310)235-113(24)190(302)245-152(89-169(288)289)210(322)255-149(85-123-95-231-131-49-38-36-46-127(123)131)208(320)250-141(77-104(10)11)204(316)253-147(81-119-43-33-32-34-44-119)213(325)265-180(116(27)271)219(331)266-181(117(28)272)221(333)268-71-42-51-156(268)214(326)257-143(79-106(14)15)206(318)249-140(76-103(8)9)203(315)247-139(75-102(6)7)202(314)248-142(78-105(12)13)205(317)256-153(90-170(290)291)211(323)246-137(73-100(2)3)197(309)234-112(23)189(301)243-138(74-101(4)5)201(313)251-144(80-107(16)17)212(324)263-177(108(18)19)216(328)259-150(87-167(284)285)200(312)237-114(25)191(303)244-151(88-168(286)287)209(321)241-133(63-66-165(280)281)192(304)232-96-164(279)262-179(115(26)270)218(330)261-155(193(305)233-97-171(292)293)99-339-338-72-68-163(278)238-136-91-172(336-118(29)182(136)294)337-159-93-223(334,160(275)98-269)92-129-174(159)186(298)176-175(184(129)296)183(295)128-47-39-53-158(335-30)173(128)185(176)297/h32-39,43-49,53-61,94-95,100-118,132-157,159,172,177-182,230-231,269-274,294,296,298,334H,31,40-42,50-52,62-93,96-99,224H2,1-30H3,(H2,225,276)(H2,226,277)(H,232,304)(H,233,305)(H,234,309)(H,235,310)(H,236,311)(H,237,312)(H,238,278)(H,239,299)(H,240,300)(H,241,321)(H,242,307)(H,243,301)(H,244,303)(H,245,302)(H,246,323)(H,247,315)(H,248,314)(H,249,318)(H,250,320)(H,251,313)(H,252,306)(H,253,316)(H,254,319)(H,255,322)(H,256,317)(H,257,326)(H,258,329)(H,259,328)(H,260,308)(H,261,330)(H,262,279)(H,263,324)(H,264,327)(H,265,325)(H,266,331)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H4,227,228,229)/t109-,110-,111-,112-,113-,114-,115+,116+,117+,118-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,159-,172-,177-,178-,179-,180-,181-,182+,223-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](CSSCCC(=O)N[C@H]1C[C@H](O[C@@]2([H])C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)C(=O)NCC(=O)O)[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)O[H])[C@@H](C)CC [H]NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)C(C)N[H])C(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NC([H])(C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC([H])(C(=O)NC(CSSCCC(=O)NC1CC(OC2([H])CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)NCC(=O)O)C(C)O[H])C(C)C)C(C)O[H])C(C)O[H])C(C)CC TXJAJSZFWNUKTK-MOKRWYADSA-N . PDC_00312 pHLIP-S-S-DOX Investigative . 4840.426 . C224H321N47O69S2 1844.49 4837.249564 -10.0784 342 60 67 146 "InChI=1S/C224H321N47O69S2/c1-30-110(20)180(267-216(330)157-51-40-69-270(157)221(335)154(85-162(227)280)263-197(311)135(61-64-161(226)279)245-196(310)134(63-66-169(288)289)241-166(284)97-234-165(283)93-225)218(332)261-146(82-121-55-59-125(277)60-56-121)208(322)257-148(83-122-94-232-130-47-36-34-44-126(122)130)200(314)239-111(21)189(303)243-132(49-39-68-231-223(229)230)195(309)255-145(81-120-53-57-124(276)58-54-120)199(313)238-113(23)191(305)248-152(88-172(294)295)211(325)258-149(84-123-95-233-131-48-37-35-45-127(123)131)209(323)253-141(76-105(10)11)205(319)256-147(80-119-42-32-31-33-43-119)214(328)268-182(116(26)274)220(334)269-183(117(27)275)222(336)271-70-41-50-156(271)215(329)260-143(78-107(14)15)207(321)252-140(75-104(8)9)204(318)250-139(74-103(6)7)203(317)251-142(77-106(12)13)206(320)259-153(89-173(296)297)212(326)249-137(72-101(2)3)198(312)237-112(22)190(304)246-138(73-102(4)5)202(316)254-144(79-108(16)17)213(327)266-179(109(18)19)217(331)262-150(86-170(290)291)201(315)240-114(24)192(306)247-151(87-171(292)293)210(324)244-133(62-65-168(286)287)193(307)236-98-167(285)265-181(115(25)273)219(333)264-155(194(308)235-96-163(228)281)100-342-341-71-67-164(282)242-136-90-174(339-118(28)184(136)298)340-159-92-224(337,160(278)99-272)91-129-176(159)188(302)178-177(186(129)300)185(299)128-46-38-52-158(338-29)175(128)187(178)301/h31-38,42-48,52-60,94-95,101-118,132-157,159,174,179-184,232-233,272-277,298,300,302,337H,30,39-41,49-51,61-93,96-100,225H2,1-29H3,(H2,226,279)(H2,227,280)(H2,228,281)(H,234,283)(H,235,308)(H,236,307)(H,237,312)(H,238,313)(H,239,314)(H,240,315)(H,241,284)(H,242,282)(H,243,303)(H,244,324)(H,245,310)(H,246,304)(H,247,306)(H,248,305)(H,249,326)(H,250,318)(H,251,317)(H,252,321)(H,253,323)(H,254,316)(H,255,309)(H,256,319)(H,257,322)(H,258,325)(H,259,320)(H,260,329)(H,261,332)(H,262,331)(H,263,311)(H,264,333)(H,265,285)(H,266,327)(H,267,330)(H,268,328)(H,269,334)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H4,229,230,231)/t110-,111-,112-,113-,114-,115+,116+,117+,118-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,159-,174-,179-,180-,181-,182-,183-,184+,224-/m0/s1" [H]NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](CSSCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)C(=O)NCC(N)=O)[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])[C@@H](C)O[H])[C@@H](C)CC [H]NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N[H])C(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NC([H])(C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC([H])(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC([H])(C(=O)NC(CSSCCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)NCC(N)=O)C(C)O[H])C(C)C)C(C)O[H])C(C)O[H])C(C)CC ZPPHKNPGYSGWJW-ODSUTYIKSA-N . PDC_00313 PNS-SS-DOX Investigative . 1448.643 . C66H89N13O20S2 554.8 1447.578824 -1.81803 101 19 26 43 "InChI=1S/C66H89N13O20S2/c1-33-55(84)41(24-50(98-33)99-46-26-66(96,47(82)30-81)25-37-52(46)59(88)54-53(57(37)86)56(85)36-14-10-17-45(97-2)51(36)58(54)87)74-48(70)18-11-21-100-101-31-44(65(94)95)79-63(92)42(23-35-27-71-32-73-35)78-64(93)43(29-80)75-49(83)28-72-61(90)39(15-6-8-19-67)77-62(91)40(16-7-9-20-68)76-60(89)38(69)22-34-12-4-3-5-13-34/h3-5,10,12-14,17,27,32-33,38-44,46,50,55,80-81,84,86,88,96H,6-9,11,15-16,18-26,28-31,67-69H2,1-2H3,(H2,70,74)(H,71,73)(H,72,90)(H,75,83)(H,76,89)(H,77,91)(H,78,93)(H,79,92)(H,94,95)/t33-,38-,39-,40-,41-,42-,43-,44-,46-,50-,55+,66-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc1ccccc1)N[H])C(=O)NCC(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CSSCCCC(=N)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)C(=O)O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(Cc1ccccc1)N[H])C(=O)NCC(=O)NC(CO[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CSSCCCC(=N)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)O SKIYORHXBYROHT-WPYADIOBSA-N . PDC_00314 PP-P1 Investigative . 1763.125 . C89H127N21O17 643.31 1761.971882 2.04001 127 22 20 51 "InChI=1S/C89H127N21O17/c1-14-53-47(9)61-39-62-49(11)55(67(99-62)42-68-56(27-33-76(116)117)50(12)64(100-68)41-66-54(15-2)48(10)63(98-66)40-65(53)97-61)26-32-75(115)109-77(46(7)8)87(126)104-60(29-31-74(92)114)82(121)102-59(28-30-73(91)113)83(122)106-70(37-45(5)6)85(124)110-78(51(13)112)88(127)103-57(24-19-20-34-90)80(119)101-58(25-21-35-96-89(94)95)81(120)107-71(38-52-22-17-16-18-23-52)84(123)108-72(43-111)86(125)105-69(79(93)118)36-44(3)4/h14-18,22-23,39-42,44-46,51,57-60,69-72,77-78,97,100,111-112H,1-2,19-21,24-38,43,90H2,3-13H3,(H2,91,113)(H2,92,114)(H2,93,118)(H,101,119)(H,102,121)(H,103,127)(H,104,126)(H,105,125)(H,106,122)(H,107,120)(H,108,123)(H,109,115)(H,110,124)(H,116,117)(H4,94,95,96)/b61-39-,62-39-,63-40-,64-41-,65-40-,66-41-,67-42-,68-42-/t51-,57+,58+,59+,60+,69+,70+,71+,72+,77+,78+/m1/s1" [H][C@@](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(C=C)=C4C)c(C=C)c3C)C(C)C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O [H]C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(C=C)=C4C)c(C=C)c3C)C(C)C)(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(C)C)C(N)=O)C(C)O VCNOLZGJZIGHNX-AXBPUPQSSA-N . PDC_00315 PP-P2 Investigative . 1891.3 . C95H139N23O18 698.43 1890.066845 1.65381 136 24 22 57 "InChI=1S/C95H139N23O18/c1-14-57-51(9)66-43-67-54(12)60(30-36-81(124)125)73(107-67)46-72-59(53(11)69(108-72)45-71-58(15-2)52(10)68(106-71)44-70(57)105-66)29-35-80(123)103-38-22-20-26-61(84(100)126)109-89(131)74(40-48(3)4)115-92(134)77(47-119)117-90(132)76(42-56-24-17-16-18-25-56)116-86(128)63(28-23-39-104-95(101)102)110-85(127)62(27-19-21-37-96)113-94(136)83(55(13)120)118-91(133)75(41-49(5)6)114-88(130)64(31-33-78(97)121)111-87(129)65(32-34-79(98)122)112-93(135)82(99)50(7)8/h14-18,24-25,43-46,48-50,55,61-65,74-77,82-83,105,108,119-120H,1-2,19-23,26-42,47,96,99H2,3-13H3,(H2,97,121)(H2,98,122)(H2,100,126)(H,103,123)(H,109,131)(H,110,127)(H,111,129)(H,112,135)(H,113,136)(H,114,130)(H,115,134)(H,116,128)(H,117,132)(H,118,133)(H,124,125)(H4,101,102,104)/b66-43-,67-43-,68-44-,69-45-,70-44-,71-45-,72-46-,73-46-/t55-,61+,62+,63+,64+,65+,74+,75+,76+,77+,82+,83+/m1/s1" [H][C@@](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(CCC(=O)O)=C5C)c(C)c4C=C)C(C)=C3C=C)C(N)=O)[C@@H](C)O [H]C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)C(C)C)(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(CCC(=O)O)=C5C)c(C)c4C=C)C(C)=C3C=C)C(N)=O)C(C)O PLYYXVPPXCNSTH-CJERWXEXSA-N . PDC_00316 PP-P5 Investigative . 1356.458 . C67H81N13O18 519.83 1355.582253 1.24624 98 17 17 35 "InChI=1S/C67H81N13O18/c1-8-38-31(3)45-25-46-33(5)40(51(73-46)28-52-41(15-21-58(87)88)34(6)48(74-52)27-50-39(9-2)32(4)47(72-50)26-49(38)71-45)14-20-56(85)75-54(30-81)63(94)70-29-57(86)80-61(35(7)82)67(98)78-42(16-19-55(68)84)64(95)76-43(17-22-59(89)90)65(96)77-44(18-23-60(91)92)66(97)79-53(62(69)93)24-36-10-12-37(83)13-11-36/h8-13,25-28,35,42-44,53-54,61,71,74,81-83H,1-2,14-24,29-30H2,3-7H3,(H2,68,84)(H2,69,93)(H,70,94)(H,75,85)(H,76,95)(H,77,96)(H,78,98)(H,79,97)(H,80,86)(H,87,88)(H,89,90)(H,91,92)/b45-25-,46-25-,47-26-,48-27-,49-26-,50-27-,51-28-,52-28-/t35-,42+,43+,44+,53+,54+,61+/m1/s1" [H][C@@](NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(C=C)=C4C)c(C=C)c3C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O [H]C(NC(=O)CNC(=O)C(CO)NC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(C=C)=C4C)c(C=C)c3C)(C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O XSXYHTGTNILGKC-GGMFQXHTSA-N . PDC_00317 PP-P6 Investigative . 1484.633 . C73H93N15O19 574.95 1483.677216 0.86004 107 19 19 41 "InChI=1S/C73H93N15O19/c1-8-42-35(3)51-29-52-37(5)44(57(81-52)32-58-45(18-24-63(95)96)38(6)54(82-58)31-56-43(9-2)36(4)53(80-56)30-55(42)79-51)17-23-61(93)77-27-11-10-12-47(67(76)101)83-72(106)59(28-40-13-15-41(91)16-14-40)87-71(105)50(21-26-65(99)100)85-70(104)49(20-25-64(97)98)84-69(103)48(19-22-60(75)92)86-73(107)66(39(7)90)88-62(94)33-78-68(102)46(74)34-89/h8-9,13-16,29-32,39,46-50,59,66,79,82,89-91H,1-2,10-12,17-28,33-34,74H2,3-7H3,(H2,75,92)(H2,76,101)(H,77,93)(H,78,102)(H,83,106)(H,84,103)(H,85,104)(H,86,107)(H,87,105)(H,88,94)(H,95,96)(H,97,98)(H,99,100)/b51-29-,52-29-,53-30-,54-31-,55-30-,56-31-,57-32-,58-32-/t39-,46+,47+,48+,49+,50+,59+,66+/m1/s1" [H][C@@](NC(=O)CNC(=O)[C@@H](N)CO)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(C=C)=C4C)c(C=C)c3C)C(N)=O)[C@@H](C)O [H]C(NC(=O)CNC(=O)C(N)CO)(C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(C=C)=C4C)c(C=C)c3C)C(N)=O)C(C)O DZBRUPRCAMLINU-YWJGMHOFSA-N . PDC_00318 PSMA-TG prodrug Investigative . 1409.541 . C66H100N6O27 529.98 1408.663642 2.3454 99 13 23 46 "InChI=1S/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b36-9-/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+/m0/s1" [H][C@@]12C(=C(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)CCCCCCC)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C[C@]2(C)OC(C)=O [H]C12C(=C(C)C(OC(=O)C(C)=CC)C1OC(=O)CCCCCCC)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCCCCCCCCCCNC(=O)CC(N)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CC2(C)OC(C)=O UPYNTAIBQVNPIH-ODMLWHIESA-N . PDC_00319 PTX-SM-TAR Investigative . 3340.875 . C153H231N45O38S 1387.13 3338.724739 -9.7057 237 39 48 99 "InChI=1S/C153H231N45O38S/c1-79(2)71-103(137(223)197-69-34-53-105(197)138(224)196-68-33-52-104(196)135(221)191-101(140(226)227)51-32-66-179-149(170)171)193-134(220)102(72-88-76-180-91-42-21-20-41-89(88)91)192-136(222)115(82(5)199)194-122(208)81(4)181-125(211)94(45-26-60-173-143(158)159)185-129(215)96(47-28-62-175-145(162)163)187-131(217)98(49-30-64-177-147(166)167)189-133(219)100(54-55-110(157)203)190-132(218)99(50-31-65-178-148(168)169)188-130(216)97(48-29-63-176-146(164)165)186-127(213)93(44-23-25-59-155)183-126(212)92(43-22-24-58-154)184-128(214)95(46-27-61-174-144(160)161)182-124(210)90(156)77-237-107-73-112(205)198(139(107)225)70-67-172-111(204)56-57-113(206)234-118(116(85-35-14-11-15-36-85)195-123(209)86-37-16-12-17-38-86)142(229)233-106-75-153(230)121(235-141(228)87-39-18-13-19-40-87)119-151(10,108(202)74-109-152(119,78-231-109)236-84(7)201)120(207)117(232-83(6)200)114(80(106)3)150(153,8)9/h11-21,35-42,76,79,81-82,90,92-109,115-119,121,180,199,202,230H,22-34,43-75,77-78,154-156H2,1-10H3,(H2,157,203)(H,172,204)(H,181,211)(H,182,210)(H,183,212)(H,184,214)(H,185,215)(H,186,213)(H,187,217)(H,188,216)(H,189,219)(H,190,218)(H,191,221)(H,192,222)(H,193,220)(H,194,208)(H,195,209)(H,226,227)(H4,158,159,173)(H4,160,161,174)(H4,162,163,175)(H4,164,165,176)(H4,166,167,177)(H4,168,169,178)(H4,170,171,179)/t81-,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107?,108+,109-,115-,116+,117-,118-,119+,121+,151-,152+,153-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSC1CC(=O)N(CCNC(=O)CCC(=O)O[C@H](C(=O)O[C@@H]2C[C@]3(O)[C@H](OC(=O)c4ccccc4)[C@H]4[C@@]5(OC(C)=O)CO[C@H]5C[C@@H](O)[C@]4(C)C(=O)[C@@H](OC(C)=O)C(=C2C)C3(C)C)[C@H](NC(=O)c2ccccc2)c2ccccc2)C1=O)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](C)C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)[C@@H](C)O[H] [H]NCCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSC1CC(=O)N(CCNC(=O)CCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)C1=O)N[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C)C(=O)NC([H])(C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)O[H] OGJMOTIEKFABRQ-ZCSQCDTRSA-N . PDC_00320 PVGLIG-paclitaxel Investigative . 1390.592 . C73H95N7O20 384.89 1389.663188 3.4736 100 9 21 27 "InChI=1S/C73H95N7O20/c1-13-40(6)56(79-65(89)48(32-38(2)3)77-52(84)35-75-66(90)55(39(4)5)78-64(88)47-30-23-31-74-47)67(91)76-36-53(85)98-59(57(44-24-17-14-18-25-44)80-63(87)45-26-19-15-20-27-45)69(93)97-49-34-73(94)62(99-68(92)46-28-21-16-22-29-46)60-71(12,50(83)33-51-72(60,37-95-51)100-43(9)82)61(86)58(96-42(8)81)54(41(49)7)70(73,10)11/h14-22,24-29,38-40,47-51,55-60,62,74,83,94H,13,23,30-37H2,1-12H3,(H,75,90)(H,76,91)(H,77,84)(H,78,88)(H,79,89)(H,80,87)/t40-,47-,48-,49-,50-,51+,55-,56-,57-,58+,59+,60-,62-,71+,72-,73+/m0/s1" [H]N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)NCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@@H](C)CC)C(C)C [H]N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(C)CC)C(C)C JJXJUDGJKNTDFC-WRGHTBJISA-N . PDC_00321 QR-KLU Investigative . 3526.942 . C146H273N49O31Se4 1408.91 3528.795298 -15.1654 230 49 46 151 "InChI=1S/C146H273N49O31Se4/c1-84(2)73-105(134(217)193-114(82-229)142(225)183-99(45-19-30-66-155)130(213)188-108(76-87(7)8)137(220)194-113(81-228)141(224)182-96(42-16-27-63-152)125(208)176-97(43-17-28-64-153)128(211)186-107(75-86(5)6)136(219)195-115(83-230)143(226)184-98(44-18-29-65-154)129(212)187-106(74-85(3)4)135(218)192-112(80-227)140(223)172-91(118(160)201)37-11-22-58-147)185-121(204)92(38-12-23-59-148)171-117(200)51-10-9-33-69-167-120(203)110(78-196)190-132(215)101(47-21-32-68-157)180-138(221)109(77-88-52-54-89(198)55-53-88)189-131(214)104(50-36-72-170-146(165)166)181-139(222)111(79-197)191-133(216)100(46-20-31-67-156)177-123(206)94(40-14-25-61-150)174-127(210)103(49-35-71-169-145(163)164)179-124(207)95(41-15-26-62-151)175-126(209)102(48-34-70-168-144(161)162)178-122(205)93(39-13-24-60-149)173-119(202)90(158)56-57-116(159)199/h52-55,84-87,90-115,196-198,227-230H,9-51,56-83,147-158H2,1-8H3,(H2,159,199)(H2,160,201)(H,167,203)(H,171,200)(H,172,223)(H,173,202)(H,174,210)(H,175,209)(H,176,208)(H,177,206)(H,178,205)(H,179,207)(H,180,221)(H,181,222)(H,182,224)(H,183,225)(H,184,226)(H,185,204)(H,186,211)(H,187,212)(H,188,213)(H,189,214)(H,190,215)(H,191,216)(H,192,218)(H,193,217)(H,194,220)(H,195,219)(H4,161,162,168)(H4,163,164,169)(H4,165,166,170)/t90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C[Se][H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](C[Se][H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](C[Se][H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](C[Se][H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN[H])NC(=O)CCCCCNC(=O)[C@H](CO[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC(=O)N[H])N[H])C(N)=O [H]NCCCCC(NC(=O)C(C[Se][H])NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(C[Se][H])NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(C[Se][H])NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)C(C[Se][H])NC(=O)C(CC(C)C)NC(=O)C(CCCCN[H])NC(=O)CCCCCNC(=O)C(CO[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCC(=O)N[H])N[H])C(N)=O JCSCXRPSVQLDDL-OSMJOSRVSA-N . PDC_00322 RGD-GFLG-DOX Investigative . 1815.935 . C85H106N16O27S 675.74 1814.713403 -3.57313 129 21 29 29 "InChI=1S/C85H106N16O27S/c1-39(2)26-50(78(118)93-35-59(106)95-49-30-63(127-40(3)70(49)111)128-55-32-85(124,56(103)38-102)31-46-65(55)74(115)68-67(72(46)113)71(112)45-18-12-21-54(125-4)64(45)73(68)114)100-80(120)51(27-41-14-7-6-8-15-41)96-58(105)34-90-57(104)22-25-129-75-66-44-17-11-16-43-42(33-91-69(43)44)28-53(83(123)126-5)98-61(108)37-94-79(119)52(29-62(109)110)97-60(107)36-92-77(117)48(20-13-23-89-84(87)88)99-76(116)47(86)19-9-10-24-101(81(66)121)82(75)122/h6-8,11-12,14-18,21,33,39-40,47-53,55,63,66,70,75,91,102,111,113,115,124H,9-10,13,19-20,22-32,34-38,86H2,1-5H3,(H,90,104)(H,92,117)(H,93,118)(H,94,119)(H,95,106)(H,96,105)(H,97,107)(H,98,108)(H,99,116)(H,100,120)(H,109,110)(H4,87,88,89)/t40-,47?,48+,49-,50-,51+,52+,53+,55-,63-,66?,70+,75?,85-/m1/s1" COC(=O)[C@@H]1Cc2c[nH]c3c(cccc23)C2C(=O)N(CCCCC(N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1)C(=O)C2SCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H]1C[C@@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O COC(=O)C1Cc2c[nH]c3c(cccc23)C2C(=O)N(CCCCC(N)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)N1)C(=O)C2SCCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O QQPGKHJPNHAHPM-YQBOHZNTSA-N . PDC_00323 rL-A9-DOX Investigative . 1868.992 . C86H113N15O30S 731.25 1867.749848 -4.3268 132 22 30 45 "InChI=1S/C86H113N15O30S/c1-34(2)66(81(122)92-37(6)75(116)100-68(38(7)103)83(124)96-51(24-58(89)106)80(121)99-67(35(3)4)82(123)97-52(25-60(108)109)79(120)93-48(85(126)127)21-22-57(88)105)98-74(115)36(5)91-78(119)50(23-42-30-90-47-15-11-10-13-43(42)47)95-77(118)46(87)33-132-55-27-59(107)101(84(55)125)31-40-17-19-41(20-18-40)76(117)94-49-26-61(130-39(8)69(49)110)131-54-29-86(128,56(104)32-102)28-45-63(54)73(114)65-64(71(45)112)70(111)44-14-12-16-53(129-9)62(44)72(65)113/h10-16,30,34-41,46,48-52,54-55,61,66-69,90,102-103,110,112,114,128H,17-29,31-33,87H2,1-9H3,(H2,88,105)(H2,89,106)(H,91,119)(H,92,122)(H,93,120)(H,94,117)(H,95,118)(H,96,124)(H,97,123)(H,98,115)(H,99,121)(H,100,116)(H,108,109)(H,126,127)/t36-,37-,38+,39-,40?,41?,46-,48-,49-,50-,51-,52-,54?,55?,61-,66-,67-,68-,69+,86+/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CSC1CC(=O)N(CC2CCC(C(=O)N[C@H]3C[C@H](OC4C[C@@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)CC2)C1=O)N[H])C(C)C)[C@@H](C)O[H])C(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CSC1CC(=O)N(CC2CCC(C(=O)NC3CC(OC4CC(O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)CC2)C1=O)N[H])C(C)C)C(C)O[H])C(C)C)C(=O)O ICBNGQORUCKKAZ-JSIINEEESA-N . PDC_00324 RR-BA Investigative . 732.028 . C38H69N9O5 251.56 731.5421663 2.02554 52 11 7 17 "InChI=1S/C38H69N9O5/c1-5-43-33(51)28(8-6-18-44-35(39)40)47-34(52)29(9-7-19-45-36(41)42)46-31(50)13-10-22(2)25-11-12-26-32-27(15-17-38(25,26)4)37(3)16-14-24(48)20-23(37)21-30(32)49/h22-30,32,48-49H,5-21H2,1-4H3,(H,43,51)(H,46,50)(H,47,52)(H4,39,40,44)(H4,41,42,45)/t22-,23?,24+,25-,26+,27+,28+,29-,30+,32+,37+,38-/m1/s1" [H][C@]12CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC)CC[C@@]3([H])[C@]1([H])[C@@H](O)CC1C[C@@H](O)CC[C@@]12C [H]C12CCC3(C)C(C(C)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NCC)CCC3([H])C1([H])C(O)CC1CC(O)CCC12C QLMOTLQSOIQZIH-NCZTZOOESA-N . PDC_00326 sC18(dau-Aoa-Lys8) Investigative . 2595.1 . C119H196N36O29 1138.04 2593.496894 -7.4297 184 36 39 90 "InChI=1S/C119H196N36O29/c1-10-63(6)94(114(179)150-74(34-16-21-46-122)103(168)149-80(42-43-88(158)159)109(174)141-71(100(127)165)32-14-19-44-120)154-110(175)75(35-17-22-47-123)146-113(178)83(57-86(126)156)153-108(173)79(40-28-52-140-118(134)135)148-112(177)82(55-66-29-12-11-13-30-66)152-106(171)73(36-18-23-48-136-87(157)60-182-155-65(8)119(180)58-68-91(85(59-119)184-89-56-69(124)95(160)64(7)183-89)99(164)93-92(97(68)162)96(161)67-31-24-41-84(181-9)90(67)98(93)163)144-105(170)77(38-26-50-138-116(130)131)147-111(176)81(54-62(4)5)151-107(172)78(39-27-51-139-117(132)133)145-102(167)72(33-15-20-45-121)143-104(169)76(37-25-49-137-115(128)129)142-101(166)70(125)53-61(2)3/h11-13,24,29-31,41,61-64,69-83,85,89,94-95,160,162,164,180H,10,14-23,25-28,32-40,42-60,120-125H2,1-9H3,(H2,126,156)(H2,127,165)(H,136,157)(H,141,174)(H,142,166)(H,143,169)(H,144,170)(H,145,167)(H,146,178)(H,147,176)(H,148,177)(H,149,168)(H,150,179)(H,151,172)(H,152,171)(H,153,173)(H,154,175)(H,158,159)(H4,128,129,137)(H4,130,131,138)(H4,132,133,139)(H4,134,135,140)/b155-65+/t63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,85-,89?,94-,95+,119-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN[H])NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)CON=C(C)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(N)CC(C)C)C(C)CC)C(N)=O ZGVNILXMSQIQGI-JTANAPNGSA-N . PDC_00327 SG3299 Investigative . 3763.335 . C171H269N41O52S 1388.53 3760.938599 -6.9815 265 37 56 128 "InChI=1S/C171H269N41O52S/c1-89(2)70-115(201-161(242)140(94(11)12)205-152(233)113(41-43-130(175)215)197-155(236)117(72-91(5)6)199-157(238)119(80-137(222)223)192-135(220)84-186-148(229)109(33-29-47-183-169(178)179)195-154(235)116(71-90(3)4)198-156(237)118(79-132(177)217)200-158(239)121-35-31-50-208(121)167(248)141(95(13)14)206-146(227)101(20)187-147(228)108(173)77-131(176)216)153(234)188-99(18)144(225)194-112(40-42-129(174)214)149(230)196-110(32-25-26-46-172)150(231)204-139(93(9)10)160(241)190-100(19)145(226)193-111(34-30-48-184-170(180)181)151(232)207-142(102(21)213)162(243)202-120(168(249)250)88-265-128-82-136(221)209(166(128)247)51-44-133(218)182-49-55-255-57-59-257-61-63-259-65-67-261-69-68-260-66-64-258-62-60-256-58-56-254-54-45-134(219)203-138(92(7)8)159(240)189-98(17)143(224)191-104-38-36-103(37-39-104)87-264-171(251)212-122-81-127(125(253-23)76-107(122)164(245)211-86-97(16)74-123(211)165(212)246)263-53-28-24-27-52-262-126-78-114-106(75-124(126)252-22)163(244)210-85-96(15)73-105(210)83-185-114/h36-39,75-76,78,81,83,85-86,89-95,98-102,105,108-113,115-121,123,128,138-142,165,213,246H,24-35,40-74,77,79-80,82,84,87-88,172-173H2,1-23H3,(H2,174,214)(H2,175,215)(H2,176,216)(H2,177,217)(H,182,218)(H,186,229)(H,187,228)(H,188,234)(H,189,240)(H,190,241)(H,191,224)(H,192,220)(H,193,226)(H,194,225)(H,195,235)(H,196,230)(H,197,236)(H,198,237)(H,199,238)(H,200,239)(H,201,242)(H,202,243)(H,203,219)(H,204,231)(H,205,233)(H,206,227)(H,207,232)(H,222,223)(H,249,250)(H4,178,179,183)(H4,180,181,184)/t98-,99+,100+,101+,102-,105-,108+,109+,110+,111+,112+,113+,115+,116+,117+,118+,119+,120+,121+,123-,128?,138+,139+,140+,141+,142+,165-/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N[H])N[H])C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)Nc2ccc(COC(=O)N3c4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(C)C[C@]5([H])C=N6)c(OC)cc4C(=O)N4C=C(C)C[C@]4([H])[C@H]3O)cc2)C(C)C)C1=O)C(=O)O)[C@@H](C)O[H])C(C)C [H]NCCCCC(NC(=O)C(CCC(=O)N[H])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC(=O)C(CC(=O)N[H])N[H])C(C)C)C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)NC(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)NC(C)C(=O)Nc2ccc(COC(=O)N3c4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(C)CC5([H])C=N6)c(OC)cc4C(=O)N4C=C(C)CC4([H])C3O)cc2)C(C)C)C1=O)C(=O)O)C(C)O[H])C(C)C UZSOFCSFBXHVGB-TVRMXAKNSA-N . PDC_00329 SG3511 Investigative . 3664.202 . C166H260N40O51S 1359.43 3661.870185 -7.1223 258 36 55 125 "InChI=1S/C166H260N40O51S/c1-87(2)68-112(187-132(214)82-181-154(233)138(99(19)207)201-148(227)110(39-41-127(170)209)191-152(231)115(78-134(216)217)195-145(224)108(32-28-46-179-165(175)176)190-151(230)114(70-89(5)6)193-141(220)96(16)182-143(222)105(168)75-128(171)210)150(229)189-106(30-23-24-44-167)146(225)196-116(77-129(172)211)160(239)202-48-29-33-118(202)153(232)200-137(92(11)12)156(235)192-109(38-40-126(169)208)147(226)194-113(69-88(3)4)149(228)184-97(17)140(219)188-107(31-27-45-178-164(173)174)144(223)183-98(18)142(221)199-136(91(9)10)157(236)197-117(163(242)243)86-258-125-80-133(215)203(162(125)241)49-42-130(212)177-47-53-248-55-57-250-59-61-252-63-65-254-67-66-253-64-62-251-60-58-249-56-54-247-52-43-131(213)198-135(90(7)8)155(234)185-95(15)139(218)186-101-36-34-100(35-37-101)85-257-166(244)206-119-79-124(122(246-21)74-104(119)159(238)205-84-94(14)72-120(205)161(206)240)256-51-26-22-25-50-255-123-76-111-103(73-121(123)245-20)158(237)204-83-93(13)71-102(204)81-180-111/h34-37,73-74,76,79,81,83-84,87-92,95-99,102,105-110,112-118,120,125,135-138,161,207,240H,22-33,38-72,75,77-78,80,82,85-86,167-168H2,1-21H3,(H2,169,208)(H2,170,209)(H2,171,210)(H2,172,211)(H,177,212)(H,181,233)(H,182,222)(H,183,223)(H,184,228)(H,185,234)(H,186,218)(H,187,214)(H,188,219)(H,189,229)(H,190,230)(H,191,231)(H,192,235)(H,193,220)(H,194,226)(H,195,224)(H,196,225)(H,197,236)(H,198,213)(H,199,221)(H,200,232)(H,201,227)(H,216,217)(H,242,243)(H4,173,174,178)(H4,175,176,179)/t95-,96+,97+,98+,99-,102-,105+,106+,107+,108+,109+,110+,112+,113+,114+,115+,116+,117+,118+,120-,125?,135-,136+,137+,138+,161-/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N[H])N[H])[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)Nc2ccc(COC(=O)N3c4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(C)C[C@]5([H])C=N6)c(OC)cc4C(=O)N4C=C(C)C[C@]4([H])[C@H]3O)cc2)C(C)C)C1=O)C(=O)O)C(C)C)C(C)C [H]NCCCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C([H])(NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)N[H])N[H])C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C)C(=O)NC(C(=O)NC(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)NC(C)C(=O)Nc2ccc(COC(=O)N3c4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(C)CC5([H])C=N6)c(OC)cc4C(=O)N4C=C(C)CC4([H])C3O)cc2)C(C)C)C1=O)C(=O)O)C(C)C)C(C)C RMUAOWACWBNPIF-CUHAGTDASA-N . PDC_00331 SMAC-P1 CPT conjugates 1 Investigative . 3598.144 . C170H234N44O40S2 1336.66 3595.70704 -6.255 256 40 49 109 "InChI=1S/C170H234N44O40S2/c1-11-91(7)139(211-159(242)128-51-34-66-213(128)164(247)137(90(5)6)210-141(224)93(9)173)161(244)191-94(10)142(225)196-112(46-27-30-61-183-160(243)138-92(8)58-64-182-138)147(230)197-110(45-25-28-59-171)143(226)188-83-135(222)193-117(70-95-35-15-13-16-36-95)150(233)201-116(69-89(3)4)144(227)189-84-136(223)194-126(88-256-255-68-67-252-169(251)254-170(12-2)106-76-129-140-101(73-98-39-19-22-42-107(98)195-140)85-214(129)162(245)105(106)87-253-166(170)250)157(240)208-124(79-133(177)220)163(246)212-65-33-50-127(212)158(241)207-123(78-132(176)219)155(238)204-120(74-99-80-186-108-43-23-20-40-103(99)108)145(228)190-82-134(221)192-111(48-31-62-184-167(178)179)146(229)209-125(86-215)156(239)205-121(75-100-81-187-109-44-24-21-41-104(100)109)153(236)203-119(72-97-52-54-102(216)55-53-97)152(235)206-122(77-131(175)218)154(237)199-114(56-57-130(174)217)149(232)198-113(49-32-63-185-168(180)181)148(231)202-118(71-96-37-17-14-18-38-96)151(234)200-115(165(248)249)47-26-29-60-172/h13-24,35-44,52-55,64,73,76,80-81,89-94,110-128,137-139,186-187,215-216H,11-12,25-34,45-51,56-63,65-72,74-75,77-79,82-88,171-173H2,1-10H3,(H2,174,217)(H2,175,218)(H2,176,219)(H2,177,220)(H,183,243)(H,188,226)(H,189,227)(H,190,228)(H,191,244)(H,192,221)(H,193,222)(H,194,223)(H,196,225)(H,197,230)(H,198,232)(H,199,237)(H,200,234)(H,201,233)(H,202,231)(H,203,236)(H,204,238)(H,205,239)(H,206,235)(H,207,241)(H,208,240)(H,209,229)(H,210,224)(H,211,242)(H,248,249)(H4,178,179,184)(H4,180,181,185)/t91-,92+,93-,94-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,137-,138+,139-,170?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])NC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(=O)O VRPXSLOJTCVNSE-YKJDFEDDSA-N . PDC_00332 SMAC-P1 CPT conjugates 2 Investigative . 3581.161 . C170H235N45O38S2 1333.22 3578.72811 -7.0742 255 40 48 109 "InChI=1S/C170H235N45O38S2/c1-11-91(7)140(212-161(245)128-51-34-67-214(128)166(250)138(90(5)6)211-143(227)93(9)173)163(247)192-94(10)144(228)198-113(47-27-30-62-184-162(246)139-92(8)58-65-183-139)149(233)199-111(46-26-29-61-172)145(229)189-83-135(223)194-117(70-95-35-15-13-16-36-95)152(236)202-116(69-89(3)4)146(230)190-84-136(224)195-126(88-255-254-68-59-137(225)253-170(12-2)106-76-129-141-101(73-98-39-19-22-42-107(98)196-141)85-215(129)164(248)105(106)87-252-167(170)251)159(243)209-124(79-133(177)221)165(249)213-66-33-50-127(213)160(244)208-123(78-132(176)220)157(241)205-120(74-99-80-187-108-43-23-20-40-103(99)108)147(231)191-82-134(222)193-112(48-31-63-185-168(179)180)148(232)210-125(86-216)158(242)206-121(75-100-81-188-109-44-24-21-41-104(100)109)155(239)204-119(72-97-52-54-102(217)55-53-97)154(238)207-122(77-131(175)219)156(240)201-115(56-57-130(174)218)151(235)200-114(49-32-64-186-169(181)182)150(234)203-118(71-96-37-17-14-18-38-96)153(237)197-110(142(178)226)45-25-28-60-171/h13-24,35-44,52-55,65,73,76,80-81,89-94,110-128,138-140,187-188,216-217H,11-12,25-34,45-51,56-64,66-72,74-75,77-79,82-88,171-173H2,1-10H3,(H2,174,218)(H2,175,219)(H2,176,220)(H2,177,221)(H2,178,226)(H,184,246)(H,189,229)(H,190,230)(H,191,231)(H,192,247)(H,193,222)(H,194,223)(H,195,224)(H,197,237)(H,198,228)(H,199,233)(H,200,235)(H,201,240)(H,202,236)(H,203,234)(H,204,239)(H,205,241)(H,206,242)(H,207,238)(H,208,244)(H,209,243)(H,210,232)(H,211,227)(H,212,245)(H4,179,180,185)(H4,181,182,186)/t91-,92+,93-,94-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,138-,139+,140-,170?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])NC(=O)C(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(N)=O AKDSOHUNQAHRMQ-KVVVWQOESA-N . PDC_00333 SMAC-P1 CPT conjugates 3 Investigative . 3688.248 . C177H244N46O40S 1370.6 3685.819368 -7.4246 264 40 49 112 "InChI=1S/C177H244N46O40S/c1-11-95(7)146(219-167(254)132-54-37-71-221(132)173(260)144(94(5)6)218-149(236)97(9)180)169(256)199-98(10)150(237)205-117(50-29-32-65-191-168(255)145-96(8)62-68-190-145)155(242)206-115(49-28-31-64-179)151(238)196-87-140(231)201-121(73-99-38-16-13-17-39-99)158(245)209-120(72-93(3)4)152(239)197-88-141(232)202-130(92-264-134-83-142(233)222(172(134)259)69-33-15-20-55-143(234)263-177(12-2)110-79-133-147-105(76-102-42-21-24-45-111(102)203-147)89-223(133)170(257)109(110)91-262-174(177)261)165(252)216-128(82-138(184)229)171(258)220-70-36-53-131(220)166(253)215-127(81-137(183)228)163(250)212-124(77-103-84-194-112-46-25-22-43-107(103)112)153(240)198-86-139(230)200-116(51-34-66-192-175(186)187)154(241)217-129(90-224)164(251)213-125(78-104-85-195-113-47-26-23-44-108(104)113)161(248)211-123(75-101-56-58-106(225)59-57-101)160(247)214-126(80-136(182)227)162(249)208-119(60-61-135(181)226)157(244)207-118(52-35-67-193-176(188)189)156(243)210-122(74-100-40-18-14-19-41-100)159(246)204-114(148(185)235)48-27-30-63-178/h13-14,16-19,21-26,38-47,56-59,68,76,79,84-85,93-98,114-132,134,144-146,194-195,224-225H,11-12,15,20,27-37,48-55,60-67,69-75,77-78,80-83,86-92,178-180H2,1-10H3,(H2,181,226)(H2,182,227)(H2,183,228)(H2,184,229)(H2,185,235)(H,191,255)(H,196,238)(H,197,239)(H,198,240)(H,199,256)(H,200,230)(H,201,231)(H,202,232)(H,204,246)(H,205,237)(H,206,242)(H,207,244)(H,208,249)(H,209,245)(H,210,243)(H,211,248)(H,212,250)(H,213,251)(H,214,247)(H,215,253)(H,216,252)(H,217,241)(H,218,236)(H,219,254)(H4,186,187,192)(H4,188,189,193)/t95-,96+,97-,98-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,134?,144-,145+,146-,177?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])NC(=O)C(CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(N)=O BPEYSPQIHARQJZ-NUZIGWKKSA-N . PDC_00334 SMAC-P1 CPT conjugates 4 Investigative . 3597.16 . C170H235N45O39S2 1342.45 3594.723025 -6.8543 256 40 49 109 "InChI=1S/C170H235N45O39S2/c1-11-91(7)139(212-160(244)128-51-34-66-214(128)165(249)137(90(5)6)211-142(226)93(9)173)162(246)192-94(10)143(227)198-112(47-27-30-61-184-161(245)138-92(8)58-64-183-138)148(232)199-113(46-26-29-60-172)150(234)210-126(88-256-255-68-67-252-169(251)254-170(12-2)106-76-129-140-101(73-98-39-19-22-42-107(98)196-140)85-215(129)163(247)105(106)87-253-166(170)250)146(230)191-83-135(223)194-117(70-95-35-15-13-16-36-95)152(236)202-116(69-89(3)4)144(228)189-84-136(224)195-124(79-133(177)221)164(248)213-65-33-50-127(213)159(243)208-123(78-132(176)220)157(241)205-120(74-99-80-187-108-43-23-20-40-103(99)108)145(229)190-82-134(222)193-111(48-31-62-185-167(179)180)147(231)209-125(86-216)158(242)206-121(75-100-81-188-109-44-24-21-41-104(100)109)155(239)204-119(72-97-52-54-102(217)55-53-97)154(238)207-122(77-131(175)219)156(240)201-115(56-57-130(174)218)151(235)200-114(49-32-63-186-168(181)182)149(233)203-118(71-96-37-17-14-18-38-96)153(237)197-110(141(178)225)45-25-28-59-171/h13-24,35-44,52-55,64,73,76,80-81,89-94,110-128,137-139,187-188,216-217H,11-12,25-34,45-51,56-63,65-72,74-75,77-79,82-88,171-173H2,1-10H3,(H2,174,218)(H2,175,219)(H2,176,220)(H2,177,221)(H2,178,225)(H,184,245)(H,189,228)(H,190,229)(H,191,230)(H,192,246)(H,193,222)(H,194,223)(H,195,224)(H,197,237)(H,198,227)(H,199,232)(H,200,235)(H,201,240)(H,202,236)(H,203,233)(H,204,239)(H,205,241)(H,206,242)(H,207,238)(H,208,243)(H,209,231)(H,210,234)(H,211,226)(H,212,244)(H4,179,180,185)(H4,181,182,186)/t91-,92+,93-,94-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,137-,138+,139-,170?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)C(CCCCN[H])NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(N)=O LOQNUYJPLFYBNB-YKJDFEDDSA-N . PDC_00335 SMAC-P1 CPT conjugates 5 Investigative . 3581.161 . C170H235N45O38S2 1333.22 3578.72811 -7.0742 255 40 48 109 "InChI=1S/C170H235N45O38S2/c1-11-91(7)140(212-161(245)128-51-34-67-214(128)166(250)138(90(5)6)211-143(227)93(9)173)163(247)192-94(10)144(228)198-112(47-27-30-62-184-162(246)139-92(8)58-65-183-139)149(233)199-113(46-26-29-61-172)151(235)210-126(88-255-254-68-59-137(225)253-170(12-2)106-76-129-141-101(73-98-39-19-22-42-107(98)196-141)85-215(129)164(248)105(106)87-252-167(170)251)147(231)191-83-135(223)194-117(70-95-35-15-13-16-36-95)153(237)202-116(69-89(3)4)145(229)189-84-136(224)195-124(79-133(177)221)165(249)213-66-33-50-127(213)160(244)208-123(78-132(176)220)158(242)205-120(74-99-80-187-108-43-23-20-40-103(99)108)146(230)190-82-134(222)193-111(48-31-63-185-168(179)180)148(232)209-125(86-216)159(243)206-121(75-100-81-188-109-44-24-21-41-104(100)109)156(240)204-119(72-97-52-54-102(217)55-53-97)155(239)207-122(77-131(175)219)157(241)201-115(56-57-130(174)218)152(236)200-114(49-32-64-186-169(181)182)150(234)203-118(71-96-37-17-14-18-38-96)154(238)197-110(142(178)226)45-25-28-60-171/h13-24,35-44,52-55,65,73,76,80-81,89-94,110-128,138-140,187-188,216-217H,11-12,25-34,45-51,56-64,66-72,74-75,77-79,82-88,171-173H2,1-10H3,(H2,174,218)(H2,175,219)(H2,176,220)(H2,177,221)(H2,178,226)(H,184,246)(H,189,229)(H,190,230)(H,191,231)(H,192,247)(H,193,222)(H,194,223)(H,195,224)(H,197,238)(H,198,228)(H,199,233)(H,200,236)(H,201,241)(H,202,237)(H,203,234)(H,204,240)(H,205,242)(H,206,243)(H,207,239)(H,208,244)(H,209,232)(H,210,235)(H,211,227)(H,212,245)(H4,179,180,185)(H4,181,182,186)/t91-,92+,93-,94-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,138-,139+,140-,170?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)C(CCCCN[H])NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(N)=O GDERKAVDAQOJCQ-KVVVWQOESA-N . PDC_00336 SMAC-P1 CPT conjugates 6 Investigative . 3688.248 . C177H244N46O40S 1370.6 3685.819368 -7.4246 264 40 49 112 "InChI=1S/C177H244N46O40S/c1-11-95(7)146(219-167(254)132-54-37-71-221(132)173(260)144(94(5)6)218-149(236)97(9)180)169(256)199-98(10)150(237)205-116(50-29-32-65-191-168(255)145-96(8)62-68-190-145)155(242)206-117(49-28-31-64-179)157(244)217-130(92-264-134-83-142(233)222(172(134)259)69-33-15-20-55-143(234)263-177(12-2)110-79-133-147-105(76-102-42-21-24-45-111(102)203-147)89-223(133)170(257)109(110)91-262-174(177)261)153(240)198-87-140(231)201-121(73-99-38-16-13-17-39-99)159(246)209-120(72-93(3)4)151(238)196-88-141(232)202-128(82-138(184)229)171(258)220-70-36-53-131(220)166(253)215-127(81-137(183)228)164(251)212-124(77-103-84-194-112-46-25-22-43-107(103)112)152(239)197-86-139(230)200-115(51-34-66-192-175(186)187)154(241)216-129(90-224)165(252)213-125(78-104-85-195-113-47-26-23-44-108(104)113)162(249)211-123(75-101-56-58-106(225)59-57-101)161(248)214-126(80-136(182)227)163(250)208-119(60-61-135(181)226)158(245)207-118(52-35-67-193-176(188)189)156(243)210-122(74-100-40-18-14-19-41-100)160(247)204-114(148(185)235)48-27-30-63-178/h13-14,16-19,21-26,38-47,56-59,68,76,79,84-85,93-98,114-132,134,144-146,194-195,224-225H,11-12,15,20,27-37,48-55,60-67,69-75,77-78,80-83,86-92,178-180H2,1-10H3,(H2,181,226)(H2,182,227)(H2,183,228)(H2,184,229)(H2,185,235)(H,191,255)(H,196,238)(H,197,239)(H,198,240)(H,199,256)(H,200,230)(H,201,231)(H,202,232)(H,204,247)(H,205,237)(H,206,242)(H,207,245)(H,208,250)(H,209,246)(H,210,243)(H,211,249)(H,212,251)(H,213,252)(H,214,248)(H,215,253)(H,216,241)(H,217,244)(H,218,236)(H,219,254)(H4,186,187,192)(H4,188,189,193)/t95-,96+,97-,98-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,134?,144-,145+,146-,177?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CNC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N[H])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CO[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)N[H])NC(=O)C1CCCN1C(=O)C(CC(=O)N[H])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)NC(=O)C(CCCCN[H])NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(N)=O TVYLNSVDJFPWCB-NUZIGWKKSA-N . PDC_00337 SMAC-P1 CPT conjugates 7 Investigative . 3597.16 . C170H235N45O39S2 1342.45 3594.723025 -6.8543 256 40 49 108 "InChI=1S/C170H235N45O39S2/c1-11-91(7)139(212-160(244)128-51-34-66-214(128)165(249)137(90(5)6)211-142(226)93(9)172)162(246)193-94(10)143(227)199-114(47-27-30-61-185-161(245)138-92(8)58-64-183-138)149(233)200-112(46-25-28-59-171)145(229)190-83-135(223)195-118(70-95-35-15-13-16-36-95)152(236)203-117(69-89(3)4)146(230)191-84-136(224)196-125(79-133(177)221)164(248)213-65-33-50-127(213)159(243)209-124(78-132(176)220)157(241)206-121(74-99-80-188-109-43-23-20-40-103(99)109)147(231)192-82-134(222)194-113(48-31-62-186-167(179)180)148(232)210-126(86-216)158(242)207-122(75-100-81-189-110-44-24-21-41-104(100)110)155(239)205-120(72-97-52-54-102(217)55-53-97)154(238)208-123(77-131(175)219)156(240)202-116(56-57-130(174)218)151(235)201-115(49-32-63-187-168(181)182)150(234)204-119(71-96-37-17-14-18-38-96)153(237)198-111(141(178)225)45-26-29-60-184-144(228)107(173)88-256-255-68-67-252-169(251)254-170(12-2)106-76-129-140-101(73-98-39-19-22-42-108(98)197-140)85-215(129)163(247)105(106)87-253-166(170)250/h13-24,35-44,52-55,64,73,76,80-81,89-94,107,111-128,137-139,188-189,216-217H,11-12,25-34,45-51,56-63,65-72,74-75,77-79,82-88,171-173H2,1-10H3,(H2,174,218)(H2,175,219)(H2,176,220)(H2,177,221)(H2,178,225)(H,184,228)(H,185,245)(H,190,229)(H,191,230)(H,192,231)(H,193,246)(H,194,222)(H,195,223)(H,196,224)(H,198,237)(H,199,227)(H,200,233)(H,201,235)(H,202,240)(H,203,236)(H,204,234)(H,205,239)(H,206,241)(H,207,242)(H,208,238)(H,209,243)(H,210,232)(H,211,226)(H,212,244)(H4,179,180,186)(H4,181,182,187)/t91-,92+,93-,94-,107-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,137-,138+,139-,170?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O [H]NCCCCC(NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(=O)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)C(N)CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O YCHILEPOEGPMTI-VQDDYCDVSA-N . PDC_00338 SMAC-P1 CPT conjugates 8 Investigative . 3581.161 . C170H235N45O38S2 1333.22 3578.72811 -7.0742 255 40 48 108 "InChI=1S/C170H235N45O38S2/c1-11-91(7)140(212-161(245)128-51-34-67-214(128)166(250)138(90(5)6)211-143(227)93(9)172)163(247)193-94(10)144(228)199-114(47-27-30-62-185-162(246)139-92(8)58-65-183-139)150(234)200-112(46-25-28-60-171)146(230)190-83-135(223)195-118(70-95-35-15-13-16-36-95)153(237)203-117(69-89(3)4)147(231)191-84-136(224)196-125(79-133(177)221)165(249)213-66-33-50-127(213)160(244)209-124(78-132(176)220)158(242)206-121(74-99-80-188-109-43-23-20-40-103(99)109)148(232)192-82-134(222)194-113(48-31-63-186-168(179)180)149(233)210-126(86-216)159(243)207-122(75-100-81-189-110-44-24-21-41-104(100)110)156(240)205-120(72-97-52-54-102(217)55-53-97)155(239)208-123(77-131(175)219)157(241)202-116(56-57-130(174)218)152(236)201-115(49-32-64-187-169(181)182)151(235)204-119(71-96-37-17-14-18-38-96)154(238)198-111(142(178)226)45-26-29-61-184-145(229)107(173)88-255-254-68-59-137(225)253-170(12-2)106-76-129-141-101(73-98-39-19-22-42-108(98)197-141)85-215(129)164(248)105(106)87-252-167(170)251/h13-24,35-44,52-55,65,73,76,80-81,89-94,107,111-128,138-140,188-189,216-217H,11-12,25-34,45-51,56-64,66-72,74-75,77-79,82-88,171-173H2,1-10H3,(H2,174,218)(H2,175,219)(H2,176,220)(H2,177,221)(H2,178,226)(H,184,229)(H,185,246)(H,190,230)(H,191,231)(H,192,232)(H,193,247)(H,194,222)(H,195,223)(H,196,224)(H,198,238)(H,199,228)(H,200,234)(H,201,236)(H,202,241)(H,203,237)(H,204,235)(H,205,240)(H,206,242)(H,207,243)(H,208,239)(H,209,244)(H,210,233)(H,211,227)(H,212,245)(H4,179,180,186)(H4,181,182,187)/t91-,92+,93-,94-,107-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,138-,139+,140-,170?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O [H]NCCCCC(NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(=O)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)C(N)CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O YOHDXFGFVQAXLX-VDTZOKIISA-N . PDC_00339 SMAC-P1 CPT conjugates 9 Investigative . 3688.248 . C177H244N46O40S 1370.6 3685.819368 -7.4246 264 40 49 111 "InChI=1S/C177H244N46O40S/c1-11-95(7)146(219-167(254)132-54-37-71-221(132)173(260)144(94(5)6)218-149(236)97(9)179)169(256)200-98(10)150(237)206-118(50-29-32-65-192-168(255)145-96(8)62-68-190-145)156(243)207-116(49-27-30-63-178)152(239)197-87-140(231)202-122(73-99-38-16-13-17-39-99)159(246)210-121(72-93(3)4)153(240)198-88-141(232)203-129(82-138(184)229)171(258)220-70-36-53-131(220)166(253)216-128(81-137(183)228)164(251)213-125(77-103-84-195-113-46-25-22-43-107(103)113)154(241)199-86-139(230)201-117(51-34-66-193-175(186)187)155(242)217-130(90-224)165(252)214-126(78-104-85-196-114-47-26-23-44-108(104)114)162(249)212-124(75-101-56-58-106(225)59-57-101)161(248)215-127(80-136(182)227)163(250)209-120(60-61-135(181)226)158(245)208-119(52-35-67-194-176(188)189)157(244)211-123(74-100-40-18-14-19-41-100)160(247)205-115(148(185)235)48-28-31-64-191-151(238)111(180)92-264-134-83-142(233)222(172(134)259)69-33-15-20-55-143(234)263-177(12-2)110-79-133-147-105(76-102-42-21-24-45-112(102)204-147)89-223(133)170(257)109(110)91-262-174(177)261/h13-14,16-19,21-26,38-47,56-59,68,76,79,84-85,93-98,111,115-132,134,144-146,195-196,224-225H,11-12,15,20,27-37,48-55,60-67,69-75,77-78,80-83,86-92,178-180H2,1-10H3,(H2,181,226)(H2,182,227)(H2,183,228)(H2,184,229)(H2,185,235)(H,191,238)(H,192,255)(H,197,239)(H,198,240)(H,199,241)(H,200,256)(H,201,230)(H,202,231)(H,203,232)(H,205,247)(H,206,237)(H,207,243)(H,208,245)(H,209,250)(H,210,246)(H,211,244)(H,212,249)(H,213,251)(H,214,252)(H,215,248)(H,216,253)(H,217,242)(H,218,236)(H,219,254)(H4,186,187,193)(H4,188,189,194)/t95-,96+,97-,98-,111-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,134?,144-,145+,146-,177?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)NCC(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(N)=O [H]NCCCCC(NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(=O)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)C(N)CSC1CC(=O)N(CCCCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C1=O)C(N)=O YKJLXMZYEKMDRX-RPONRHIMSA-N . PDC_00340 SN38-HKD Investigative . 1795.027 . C80H115N17O26S2 651.12 1793.764059 -2.2067 125 17 30 60 "InChI=1S/C80H115N17O26S2/c1-8-48-49-34-47(15-16-53(49)90-69-50(48)39-97-60(69)35-52-51(77(97)113)40-122-79(116)80(52,117)9-2)123-66(105)14-12-32-124-125-41-59(88-45(7)98)71(107)86-38-64(102)95-67(43(3)4)76(112)96-68(44(5)6)75(111)93-56(18-20-62(83)100)73(109)92-55(17-19-61(82)99)70(106)85-23-25-119-27-29-121-31-30-120-28-26-118-24-21-63(101)89-57(33-46-37-84-42-87-46)74(110)91-54(13-10-11-22-81)72(108)94-58(78(114)115)36-65(103)104/h15-16,34-35,37,42-44,54-59,67-68,117H,8-14,17-33,36,38-41,81H2,1-7H3,(H2,82,99)(H2,83,100)(H,84,87)(H,85,106)(H,86,107)(H,88,98)(H,89,101)(H,91,110)(H,92,109)(H,93,111)(H,94,108)(H,95,102)(H,96,112)(H,103,104)(H,114,115)/t54-,55-,56-,57-,58-,59-,67-,68-,80-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSSCCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O [H]NCCCCC(NC(=O)C(Cc1cn([H])cn1)NC(=O)CCOCCOCCOCCOCCNC(=O)C(CCC(=O)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CSSCCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(C)C)C(C)C)C(=O)NC(CC(=O)O)C(=O)O NGWXLFFZAJRSHF-DAVIGKFRSA-N . PDC_00341 SN38-HKD/RGDR Investigative . 2071.28 . C88H131N23O31S2 849.82 2069.882276 -7.0024 144 23 34 69 "InChI=1S/C88H131N23O31S2/c1-8-49-50-35-48(16-17-54(50)105-74-51(49)42-111-62(74)36-53-52(83(111)132)43-141-85(135)88(53,136)9-2)142-71(123)15-12-34-143-144-44-61(101-47(7)112)78(127)100-41-68(118)109-72(45(3)4)82(131)110-73(46(5)6)81(130)107-57(19-21-64(90)114)79(128)106-56(18-20-63(89)113)75(124)95-25-27-138-29-31-140-33-32-139-30-28-137-26-22-65(115)103-59(37-69(119)120)77(126)99-39-66(116)102-55(13-10-23-96-86(91)92)76(125)98-40-67(117)104-60(38-70(121)122)80(129)108-58(84(133)134)14-11-24-97-87(93)94/h16-17,35-36,45-46,55-61,72-73,136H,8-15,18-34,37-44H2,1-7H3,(H2,89,113)(H2,90,114)(H,95,124)(H,98,125)(H,99,126)(H,100,127)(H,101,112)(H,102,116)(H,103,115)(H,104,117)(H,106,128)(H,107,130)(H,108,129)(H,109,118)(H,110,131)(H,119,120)(H,121,122)(H,133,134)(H4,91,92,96)(H4,93,94,97)/t55-,56-,57-,58-,59-,60-,61-,72-,73-,88-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSSCCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(C)C)C(C)C)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)O [H]NC(=O)CCC(NC(=O)C(CCC(=O)N[H])NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CSSCCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(C)C)C(C)C)C(=O)NCCOCCOCCOCCOCCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[H])C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N[H])C(=O)O YLRLSNGBWGKMJA-RGARCABHSA-N . PDC_00342 STRAP-1-MTX Investigative . 1343.629 . C62H94N20O12S 531.41 1342.708079 -0.93133 95 18 20 45 "InChI=1S/C62H94N20O12S/c1-6-35(4)48(58(90)76-44(30-36-15-8-7-9-16-36)56(88)78-46(33-95)57(89)77-45(60(93)94)29-34(2)3)79-55(87)41(18-11-13-27-64)73-54(86)42(19-14-28-69-61(66)67)74-53(85)40(17-10-12-26-63)72-47(83)25-24-43(59(91)92)75-52(84)37-20-22-39(23-21-37)82(5)32-38-31-70-51-49(71-38)50(65)80-62(68)81-51/h7-9,15-16,20-23,31,34-35,40-46,48,95H,6,10-14,17-19,24-30,32-33,63-64H2,1-5H3,(H,72,83)(H,73,86)(H,74,85)(H,75,84)(H,76,90)(H,77,89)(H,78,88)(H,79,87)(H,91,92)(H,93,94)(H4,66,67,69)(H4,65,68,70,80,81)/t35-,40-,41-,42+,43-,44-,45-,46+,48+/m0/s1" [H]NCCCC[C@H](NC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)N[C@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@]([H])(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CS[H])C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC [H]NCCCCC(NC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(Cc1ccccc1)C(=O)NC(CS[H])C(=O)NC(CC(C)C)C(=O)O)C(C)CC UCASUSFHEUPHAW-RSTXMLCRSA-N . PDC_00343 STRAP-2-MTX Investigative . 1343.629 . C62H94N20O12S 531.41 1342.708079 -0.93133 95 18 20 45 "InChI=1S/C62H94N20O12S/c1-6-35(4)48(58(90)76-44(30-36-15-8-7-9-16-36)56(88)78-46(33-95)57(89)77-45(60(93)94)29-34(2)3)79-55(87)41(18-11-13-27-64)73-54(86)42(19-14-28-69-61(66)67)74-53(85)40(17-10-12-26-63)72-47(83)25-24-43(59(91)92)75-52(84)37-20-22-39(23-21-37)82(5)32-38-31-70-51-49(71-38)50(65)80-62(68)81-51/h7-9,15-16,20-23,31,34-35,40-46,48,95H,6,10-14,17-19,24-30,32-33,63-64H2,1-5H3,(H,72,83)(H,73,86)(H,74,85)(H,75,84)(H,76,90)(H,77,89)(H,78,88)(H,79,87)(H,91,92)(H,93,94)(H4,66,67,69)(H4,65,68,70,80,81)/t35-,40+,41+,42-,43-,44+,45+,46-,48-/m0/s1" [H]NCCCC[C@@H](NC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CS[H])C(=O)N[C@H](CC(C)C)C(=O)O)[C@@H](C)CC [H]NCCCCC(NC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(Cc1ccccc1)C(=O)NC(CS[H])C(=O)NC(CC(C)C)C(=O)O)C(C)CC UCASUSFHEUPHAW-YONHPUEDSA-N . PDC_00344 STRAP-3-MTX Investigative . 1343.629 . C62H94N20O12S 531.41 1342.708079 -0.93133 95 18 20 45 "InChI=1S/C62H94N20O12S/c1-6-35(4)48(58(90)78-46(33-95)57(89)77-45(60(93)94)29-34(2)3)79-56(88)44(30-36-15-8-7-9-16-36)76-55(87)41(18-11-13-27-64)73-54(86)42(19-14-28-69-61(66)67)74-53(85)40(17-10-12-26-63)72-47(83)25-24-43(59(91)92)75-52(84)37-20-22-39(23-21-37)82(5)32-38-31-70-51-49(71-38)50(65)80-62(68)81-51/h7-9,15-16,20-23,31,34-35,40-46,48,95H,6,10-14,17-19,24-30,32-33,63-64H2,1-5H3,(H,72,83)(H,73,86)(H,74,85)(H,75,84)(H,76,87)(H,77,89)(H,78,90)(H,79,88)(H,91,92)(H,93,94)(H4,66,67,69)(H4,65,68,70,80,81)/t35-,40-,41-,42+,43-,44+,45-,46+,48-/m0/s1" [H]NCCCC[C@H](NC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)N[C@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@H](CS[H])C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC [H]NCCCCC(NC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CS[H])C(=O)NC(CC(C)C)C(=O)O)C(C)CC XMENNIGOKMWVPB-BGSUUHSXSA-N . PDC_00345 STRAP-4-MTX Investigative . 1343.629 . C62H94N20O12S 531.41 1342.708079 -0.93133 95 18 20 45 "InChI=1S/C62H94N20O12S/c1-6-35(4)48(58(90)78-46(33-95)57(89)77-45(60(93)94)29-34(2)3)79-56(88)44(30-36-15-8-7-9-16-36)76-55(87)41(18-11-13-27-64)73-54(86)42(19-14-28-69-61(66)67)74-53(85)40(17-10-12-26-63)72-47(83)25-24-43(59(91)92)75-52(84)37-20-22-39(23-21-37)82(5)32-38-31-70-51-49(71-38)50(65)80-62(68)81-51/h7-9,15-16,20-23,31,34-35,40-46,48,95H,6,10-14,17-19,24-30,32-33,63-64H2,1-5H3,(H,72,83)(H,73,86)(H,74,85)(H,75,84)(H,76,87)(H,77,89)(H,78,90)(H,79,88)(H,91,92)(H,93,94)(H4,66,67,69)(H4,65,68,70,80,81)/t35-,40+,41+,42-,43-,44-,45+,46-,48+/m0/s1" [H]NCCCC[C@@H](NC(=O)CC[C@]([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@H](CCCCN[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])(C(=O)N[C@@H](CS[H])C(=O)N[C@H](CC(C)C)C(=O)O)[C@@H](C)CC [H]NCCCCC(NC(=O)CCC([H])(NC(=O)c1ccc(N(C)Cc2cnc3nc(=N)[nH]c(N)c3n2)cc1)C(=O)O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CS[H])C(=O)NC(CC(C)C)C(=O)O)C(C)CC XMENNIGOKMWVPB-ARDIGOKFSA-N . PDC_00346 T7-SN-38 Investigative . 2451.815 . C124H163N25O28 720.32 2450.20994 6.014 177 16 37 73 "InChI=1S/C124H163N25O28/c1-9-77(6)108(117(161)139-98(61-80-34-38-86(150)39-35-80)119(163)145-46-22-28-101(145)116(160)138-97(26-21-44-131-122(126)127)115(159)140-99(120(164)165)63-84-66-128-74-132-84)141-113(157)78(7)134-114(158)95(125)62-85-69-144(75-133-85)105(153)42-48-169-51-54-172-57-58-173-56-53-171-50-47-149-111-89-24-15-14-23-82(89)68-146(100-27-17-16-25-90(100)110(111)142-143-149)106(154)31-19-18-29-103(151)130-45-49-170-52-55-174-59-60-175-73-104(152)129-43-20-12-13-30-107(155)148(67-76(4)5)123(167)135-79(8)112(156)136-83-36-32-81(33-37-83)71-176-87-40-41-96-91(64-87)88(10-2)92-70-147-102(109(92)137-96)65-94-93(118(147)162)72-177-121(166)124(94,168)11-3/h14-17,23-25,27,32-41,64-66,69,74-79,95,97-99,101,108,150,168H,9-13,18-22,26,28-31,42-63,67-68,70-73,125H2,1-8H3,(H,128,132)(H,129,152)(H,130,151)(H,134,158)(H,135,167)(H,136,156)(H,138,160)(H,139,161)(H,140,159)(H,141,157)(H,164,165)(H4,126,127,131)/t77-,78-,79+,95-,97-,98-,99-,101-,108-,124-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](Cc1cn(C(=O)CCOCCOCCOCCOCCn2nnc3c2-c2ccccc2CN(C(=O)CCCCC(=O)NCCOCCOCCOCC(=O)NCCCCCC(=O)N(CC(C)C)C(=O)N[C@H](C)C(=O)Nc2ccc(COc4ccc5nc6c(c(CC)c5c4)Cn4c-6cc5c(c4=O)COC(=O)[C@]5(O)CC)cc2)c2ccccc2-3)cn1)N[H])[C@@H](C)CC)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)O [H]NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(C)NC(=O)C(Cc1cn(C(=O)CCOCCOCCOCCOCCn2nnc3c2-c2ccccc2CN(C(=O)CCCCC(=O)NCCOCCOCCOCC(=O)NCCCCCC(=O)N(CC(C)C)C(=O)NC(C)C(=O)Nc2ccc(COc4ccc5nc6c(c(CC)c5c4)Cn4c-6cc5c(c4=O)COC(=O)C5(O)CC)cc2)c2ccccc2-3)cn1)N[H])C(C)CC)C(=O)NC(Cc1cn([H])cn1)C(=O)O NODLJXISIPDFCJ-PKWGGUOGSA-N . PDC_00347 "Tesaglitazar-[F⁷, P³⁴]-NPY" Investigative . 5021.655 . C234H336N56O66S 1922.91 5018.437791 -12.2173 357 60 66 160 "InChI=1S/C234H336N56O66S/c1-20-126(12)190(222(342)278-167(111-181(236)299)209(329)270-161(101-125(10)11)212(332)284-191(127(13)21-2)223(343)285-192(132(18)293)224(344)266-157(48-34-91-250-234(243)244)228(348)289-95-38-52-178(289)218(338)264-153(47-33-90-249-233(241)242)199(319)280-172(230(350)351)108-140-62-76-147(298)77-63-140)283-213(333)165(106-139-60-74-146(297)75-61-139)273-208(328)166(110-142-115-245-121-254-142)274-198(318)152(46-32-89-248-232(239)240)263-204(324)160(100-124(8)9)267-195(315)129(15)256-214(334)173(119-291)281-207(327)164(105-138-58-72-145(296)73-59-138)272-206(326)163(104-137-56-70-144(295)71-57-137)271-197(317)151(45-31-88-247-231(237)238)261-193(313)128(14)255-202(322)159(99-123(6)7)269-210(330)169(113-188(309)310)276-201(321)155(83-85-186(305)306)262-194(314)130(16)257-217(337)176-50-36-92-286(176)225(345)131(17)258-203(323)168(112-187(307)308)275-200(320)154(82-84-185(303)304)259-183(301)117-252-216(336)175-49-35-94-288(175)229(349)171(107-135-42-27-24-28-43-135)279-211(331)170(114-189(311)312)277-219(339)179-53-39-96-290(179)227(347)156(265-215(335)174(120-292)282-220(340)177-51-37-93-287(177)226(346)150(235)102-136-54-68-143(294)69-55-136)44-29-30-87-246-182(300)116-251-196(316)158(98-122(4)5)268-205(325)162(103-134-40-25-23-26-41-134)260-184(302)118-253-221(341)180(354-22-3)109-141-66-78-148(79-67-141)355-97-86-133-64-80-149(81-65-133)356-357(19,352)353/h23-28,40-43,54-81,115,121-132,150-180,190-192,291-298H,20-22,29-39,44-53,82-114,116-120,235H2,1-19H3,(H2,236,299)(H,245,254)(H,246,300)(H,251,316)(H,252,336)(H,253,341)(H,255,322)(H,256,334)(H,257,337)(H,258,323)(H,259,301)(H,260,302)(H,261,313)(H,262,314)(H,263,324)(H,264,338)(H,265,335)(H,266,344)(H,267,315)(H,268,325)(H,269,330)(H,270,329)(H,271,317)(H,272,326)(H,273,328)(H,274,318)(H,275,320)(H,276,321)(H,277,339)(H,278,342)(H,279,331)(H,280,319)(H,281,327)(H,282,340)(H,283,333)(H,284,332)(H,285,343)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,350,351)(H4,237,238,247)(H4,239,240,248)(H4,241,242,249)(H4,243,244,250)/t126-,127-,128-,129-,130-,131-,132+,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,190-,191-,192-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)OCC)NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)OCC)NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC RIHLDIMMNAMJMM-IPKJDAFNSA-N . PDC_00348 TFα-peptide-duocarmycin conjugate Investigative . 2529.296 . C126H159ClN30O25 846.11 2527.178118 0.9013 182 29 27 66 "InChI=1S/C126H159ClN30O25/c1-9-68(6)105(154-116(173)91(50-72-26-14-11-15-27-72)146-111(168)86(32-20-44-133-125(129)130)142-102(163)61-137-109(166)94(140-70(8)160)54-79-60-132-65-138-79)121(178)150-95(48-66(2)3)123(180)155-46-22-34-98(155)118(175)149-93(53-76-59-136-85-31-19-17-29-82(76)85)115(172)148-92(52-75-58-135-84-30-18-16-28-81(75)84)114(171)147-89(51-73-36-42-80(161)43-37-73)112(169)139-69(7)108(165)145-90(49-71-24-12-10-13-25-71)113(170)152-97(64-159)124(181)156-47-23-35-99(156)119(176)151-96(63-158)117(174)153-104(67(4)5)120(177)144-87(33-21-45-134-126(131)182)110(167)141-78-40-38-74(39-41-78)122(179)157-62-77(57-127)103-83-55-88(107(128)164)143-106(83)101(162)56-100(103)157/h10-19,24-31,36-43,55-56,58-60,65-69,77,86-87,89-99,104-105,135-136,143,158-159,161-162H,9,20-23,32-35,44-54,57,61-64H2,1-8H3,(H2,128,164)(H,132,138)(H,137,166)(H,139,169)(H,140,160)(H,141,167)(H,142,163)(H,144,177)(H,145,165)(H,146,168)(H,147,171)(H,148,172)(H,149,175)(H,150,178)(H,151,176)(H,152,170)(H,153,174)(H,154,173)(H4,129,130,133)(H3,131,134,182)/t68-,69-,77?,86-,87-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104+,105-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N2CC(CCl)c3c2cc(O)c2[nH]c(C(N)=O)cc32)cc1)C(C)C)[C@@H](C)CC [H]NC(N)=NCCCC(NC(=O)CNC(=O)C(Cc1cn([H])cn1)NC(C)=O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C(=O)N2CC(CCl)c3c2cc(O)c2[nH]c(C(N)=O)cc32)cc1)C(C)C)C(C)CC JXYIUAWFJGZZGV-YGDWUWCJSA-N . PDC_00349 TH1902 Phase 3 . 3704.092 . C179H248N28O57 1321.12 3701.736813 -2.0581 264 37 57 95 "InChI=1S/C179H248N28O57/c1-25-26-58-106(151(233)199-112(77-99-48-32-27-33-49-99)155(237)195-108(153(235)202-115(86-208)157(239)196-111(67-70-128(221)222)154(236)203-116(87-209)158(240)201-114(161(243)244)78-100-63-65-105(213)66-64-100)60-43-45-74-186-125(218)69-72-130(224)258-140(136(102-52-36-29-37-53-102)207-169(250)264-171(16,17)18)165(248)256-118-83-179(252)146(260-163(246)104-56-40-31-41-57-104)142-175(24,144(228)138(226)132(93(118)7)173(179,21)22)120(215)81-122-177(142,89-254-122)262-98(12)212)194-156(238)113(79-123(180)216)200-152(234)110(62-47-76-188-167(183)184)198-160(242)134(91(4)5)205-127(220)85-190-147(229)94(8)191-149(231)107(193-148(230)95(9)192-150(232)109(61-46-75-187-166(181)182)197-159(241)133(90(2)3)204-126(219)84-189-96(10)210)59-42-44-73-185-124(217)68-71-129(223)257-139(135(101-50-34-28-35-51-101)206-168(249)263-170(13,14)15)164(247)255-117-82-178(251)145(259-162(245)103-54-38-30-39-55-103)141-174(23,143(227)137(225)131(92(117)6)172(178,19)20)119(214)80-121-176(141,88-253-121)261-97(11)211/h27-41,48-57,63-66,90-91,94-95,106-122,133-142,145-146,208-209,213-215,225-226,251-252H,25-26,42-47,58-62,67-89H2,1-24H3,(H2,180,216)(H,185,217)(H,186,218)(H,189,210)(H,190,229)(H,191,231)(H,192,232)(H,193,230)(H,194,238)(H,195,237)(H,196,239)(H,197,241)(H,198,242)(H,199,233)(H,200,234)(H,201,240)(H,202,235)(H,203,236)(H,204,219)(H,205,220)(H,206,249)(H,207,250)(H,221,222)(H,243,244)(H4,181,182,187)(H4,183,184,188)/t94-,95-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119?,120?,121?,122?,133-,134-,135-,136-,137+,138+,139?,140?,141?,142?,145-,146-,174+,175+,176-,177-,178?,179?/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)OC(C(=O)O[C@H]1CC2(O)[C@@H](OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)OC(C(=O)O[C@H]1CC2(O)[C@@H](OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)C(C)C [H]NC(N)=NCCCC(NC(=O)C(NC(=O)CNC(C)=O)C(C)C)C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)NC(C)C(=O)NCC(=O)NC(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(N)=O)C(=O)NC(CCCC)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)NC(CO[H])C(=O)NC(CCC(=O)O)C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)C CSHRXBRKECRGNB-USFAKOPUSA-N . PDC_00350 TM5 Investigative . 2082.62 . C100H168N28O20 786.91 2081.29897 -1.0693 148 24 28 83 "InChI=1S/C100H168N28O20/c1-10-13-14-15-19-32-68(129)43-39-65-40-45-79(80(55-65)147-9)148-59-67-57-128(127-126-67)58-78(123-86(133)66-41-42-66)95(142)119-73(37-28-51-110-99(106)107)90(137)117-74(38-29-52-111-100(108)109)91(138)121-76(54-64-30-17-16-18-31-64)94(141)118-71(35-22-26-49-103)89(136)115-70(34-21-25-48-102)88(135)116-72(36-23-27-50-104)93(140)125-84(62(7)12-3)97(144)120-75(44-46-81(105)130)92(139)114-69(33-20-24-47-101)87(134)113-63(8)85(132)112-56-82(131)124-83(61(6)11-2)96(143)122-77(98(145)146)53-60(4)5/h16-18,30-31,40,45,55,57,60-63,66,69-78,83-84H,10-15,19-29,32-39,41-44,46-54,56,58-59,101-104H2,1-9H3,(H2,105,130)(H,112,132)(H,113,134)(H,114,139)(H,115,136)(H,116,135)(H,117,137)(H,118,141)(H,119,142)(H,120,144)(H,121,138)(H,122,143)(H,123,133)(H,124,131)(H,125,140)(H,145,146)(H4,106,107,110)(H4,108,109,111)/t61-,62-,63-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78?,83-,84-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)C(Cn1cc(COc2ccc(CCC(=O)CCCCCCC)cc2OC)nn1)NC(=O)C1CC1)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC [H]NCCCCC(NC(=O)C(CCC(=O)N[H])NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cn1cc(COc2ccc(CCC(=O)CCCCCCC)cc2OC)nn1)NC(=O)C1CC1)C(C)CC)C(=O)NC(C)C(=O)NCC(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)O)C(C)CC BHMYRPBWQFNAJL-SIZVHJPYSA-N . PDC_00351 TPP-DOX-AP2H Investigative . 2040.225 . C101H129N19O25P+ 668.11 2038.913914 0.4958 146 22 28 52 "InChI=1S/C101H128N19O25P/c1-11-54(6)85(98(139)113-67(37-58-43-102-50-107-58)93(134)105-46-77(126)111-68(38-59-44-103-51-108-59)94(135)112-69(39-60-45-104-52-109-60)95(136)117-87(56(8)13-3)100(141)118-86(55(7)12-2)99(140)114-70(48-121)96(137)116-84(53(4)5)97(138)106-47-78(127)128)115-75(124)34-35-76(125)120-119-73(49-122)101(142)41-65-81(92(133)83-82(90(65)131)89(130)64-31-23-32-71(143-10)80(64)91(83)132)72(42-101)145-79-40-66(88(129)57(9)144-79)110-74(123)33-24-36-146(61-25-17-14-18-26-61,62-27-19-15-20-28-62)63-29-21-16-22-30-63/h14-23,25-32,43-45,50-57,66-70,72,79,84-88,121-122,129,142H,11-13,24,33-42,46-49H2,1-10H3,(H17-,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,120,123,124,125,126,127,128,130,131,132,133,134,135,136,137,138,139,140,141)/p+1/b119-73-/t54-,55-,56-,57-,66?,67-,68-,69-,70-,72+,79?,84-,85-,86-,87-,88?,101-/m0/s1" [H]OC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@]([H])(NC(=O)CCC(=O)N/N=C(/CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@]([H])(OC2CC(NC(=O)CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)C(O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C [H]OCC(NC(=O)C([H])(NC(=O)C([H])(NC(=O)C(Cc1cn([H])cn1)NC(=O)C(Cc1cn([H])cn1)NC(=O)CNC(=O)C(Cc1cn([H])cn1)NC(=O)C([H])(NC(=O)CCC(=O)NN=C(CO)C1(O)Cc2c(O)c3c(c(O)c2C([H])(OC2CC(NC(=O)CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(C)CC)C(C)CC)C(C)CC)C(=O)NC(C(=O)NCC(=O)O)C(C)C NZGMRVKNCDNSAF-GZZJSRFTSA-O . PDC_00352 Tubugi-1-NPY Investigative . 5315.205 . C246H367N61O65S3 1978.94 5311.644964 -9.6816 375 62 71 170 "InChI=1S/C246H367N61O65S3/c1-24-28-88-260-192(320)122-307(241(369)200(134(15)27-4)299-227(356)181-57-36-38-96-301(181)23)187(131(11)12)119-188(372-141(22)311)235-296-180(126-373-235)225(354)273-149(107-142-48-31-29-32-49-142)106-135(16)202(331)262-95-102-374-375-125-157(248)206(335)261-94-87-190(318)259-89-37-35-52-163(279-224(353)179(124-309)295-231(360)184-60-45-98-303(184)237(365)156(247)108-144-63-73-151(312)74-64-144)238(366)306-101-47-62-186(306)230(359)290-175(118-197(329)330)220(349)292-176(112-143-50-33-30-34-51-143)240(368)304-99-43-58-182(304)226(355)267-121-191(319)274-161(83-85-193(321)322)210(339)288-173(116-195(325)326)213(342)272-139(20)236(364)302-97-44-59-183(302)228(357)271-138(19)204(333)276-162(84-86-194(323)324)211(340)289-174(117-196(327)328)219(348)282-165(103-128(5)6)212(341)269-136(17)203(332)275-158(53-39-90-263-243(250)251)207(336)284-168(109-145-65-75-152(313)76-66-145)215(344)285-169(110-146-67-77-153(314)78-68-146)216(345)294-178(123-308)223(352)270-137(18)205(334)281-166(104-129(7)8)214(343)277-159(54-40-91-264-244(252)253)208(337)287-171(114-150-120-258-127-268-150)217(346)286-170(111-147-69-79-154(315)80-70-147)222(351)297-198(132(13)25-2)232(361)291-172(115-189(249)317)218(347)283-167(105-130(9)10)221(350)298-199(133(14)26-3)233(362)300-201(140(21)310)234(363)280-164(56-42-93-266-246(256)257)239(367)305-100-46-61-185(305)229(358)278-160(55-41-92-265-245(254)255)209(338)293-177(242(370)371)113-148-71-81-155(316)82-72-148/h29-34,48-51,63-82,120,126-140,149,156-179,181-188,198-201,308-310,312-316H,24-28,35-47,52-62,83-119,121-125,247-248H2,1-23H3,(H2,249,317)(H,258,268)(H,259,318)(H,260,320)(H,261,335)(H,262,331)(H,267,355)(H,269,341)(H,270,352)(H,271,357)(H,272,342)(H,273,354)(H,274,319)(H,275,332)(H,276,333)(H,277,343)(H,278,358)(H,279,353)(H,280,363)(H,281,334)(H,282,348)(H,283,347)(H,284,336)(H,285,344)(H,286,346)(H,287,337)(H,288,339)(H,289,340)(H,290,359)(H,291,361)(H,292,349)(H,293,338)(H,294,345)(H,295,360)(H,297,351)(H,298,350)(H,299,356)(H,300,362)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,370,371)(H4,250,251,263)(H4,252,253,264)(H4,254,255,265)(H4,256,257,266)/t132-,133-,134+,135-,136-,137-,138-,139-,140+,149+,156-,157?,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,181+,182-,183-,184-,185-,186-,187+,188+,198-,199-,200-,201-/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CCNC(=O)C(N)CSSCCNC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(CC(=O)NCCCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@H](C)CC)OC(C)=O)n1)NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC [H]NC(=O)CC(NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)CCNC(=O)C(N)CSSCCNC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc(C(CC(C(C)C)N(CC(=O)NCCCC)C(=O)C(NC(=O)C2CCCCN2C)C(C)CC)OC(C)=O)n1)NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC IDZXRIYYOQMFQA-PTHKDUIJSA-N . PDC_00353 Cyclic NGR peptidedaunomycin conjugates 2 Investigative . 1789.971 . C78H108N20O25S2 719.24 1788.723591 -6.7885 125 22 30 38 "InChI=1S/C78H108N20O25S2/c1-36(2)22-46(71(113)89-31-57(104)92-44(70(81)112)17-10-11-20-84-54(101)28-86-55(102)29-88-73(115)49-34-124-125-35-50(91-39(5)99)76(118)96-48(25-53(80)100)72(114)90-32-58(105)93-45(74(116)97-49)18-13-21-85-77(82)83)95-75(117)47(23-40-14-8-7-9-15-40)94-56(103)30-87-59(106)33-121-98-38(4)78(119)26-42-62(52(27-78)123-60-24-43(79)65(107)37(3)122-60)69(111)64-63(67(42)109)66(108)41-16-12-19-51(120-6)61(41)68(64)110/h7-9,12,14-16,19,36-37,43-50,52,60,65,107,109,111,119H,10-11,13,17-18,20-35,79H2,1-6H3,(H2,80,100)(H2,81,112)(H,84,101)(H,86,102)(H,87,106)(H,88,115)(H,89,113)(H,90,114)(H,91,99)(H,92,104)(H,93,105)(H,94,103)(H,95,117)(H,96,118)(H,97,116)(H4,82,83,85)/b98-38+/t37-,43-,44-,45-,46-,47-,48-,49-,50-,52-,60?,65+,78-/m0/s1" [H]NC(=O)C[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(N)=O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC1=O [H]NC(=O)CC1NC(=O)C(NC(C)=O)CSSCC(C(=O)NCC(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(N)=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC1=O BCIORVDJEDHXTL-BERDNJNLSA-N . PDC_00354 Cyclic NGR peptidedaunomycin conjugates 3 Investigative . 1815 . C81H115N21O25S 745.26 1813.809369 -7.3276 128 23 30 42 "InChI=1S/C81H115N21O25S/c1-39(2)25-49(99-79(122)50(26-42-15-7-6-8-16-42)98-58(106)33-91-61(109)36-125-102-41(4)81(123)29-44-65(54(30-81)127-63-27-45(83)68(111)40(3)126-63)72(115)67-66(70(44)113)69(112)43-17-13-21-53(124-5)64(43)71(67)114)74(117)93-34-59(107)95-46(73(85)116)18-10-12-23-88-56(104)31-90-57(105)32-92-76(119)52-37-128-38-62(110)97-47(19-9-11-22-82)77(120)100-51(28-55(84)103)75(118)94-35-60(108)96-48(78(121)101-52)20-14-24-89-80(86)87/h6-8,13,15-17,21,39-40,45-52,54,63,68,111,113,115,123H,9-12,14,18-20,22-38,82-83H2,1-5H3,(H2,84,103)(H2,85,116)(H,88,104)(H,90,105)(H,91,109)(H,92,119)(H,93,117)(H,94,118)(H,95,107)(H,96,108)(H,97,110)(H,98,106)(H,99,122)(H,100,120)(H,101,121)(H4,86,87,89)/b102-41+/t40-,45-,46-,47-,48-,49-,50-,51-,52-,54-,63?,68+,81-/m0/s1" [H]NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(N)=O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](CC(=O)N[H])NC1=O [H]NCCCCC1NC(=O)CSCC(C(=O)NCC(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(N)=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(CC(=O)N[H])NC1=O SDESUWHJAVAMAW-IWFLMMGDSA-N . PDC_00355 Cyclic NGR peptidedaunomycin conjugates 4 Investigative . 1572.721 . C71H97N17O22S 631.94 1571.671479 -5.1738 111 19 26 31 "InChI=1S/C71H97N17O22S/c1-33(2)21-42(65(101)80-27-49(90)77-19-10-9-16-40-67(103)86-44(24-48(73)89)66(102)81-29-51(92)82-41(17-12-20-78-70(75)76)68(104)87-45(64(74)100)31-111-32-53(94)83-40)85-69(105)43(22-36-13-7-6-8-14-36)84-50(91)28-79-52(93)30-108-88-35(4)71(106)25-38-56(47(26-71)110-54-23-39(72)59(95)34(3)109-54)63(99)58-57(61(38)97)60(96)37-15-11-18-46(107-5)55(37)62(58)98/h6-8,11,13-15,18,33-34,39-45,47,54,59,95,97,99,106H,9-10,12,16-17,19-32,72H2,1-5H3,(H2,73,89)(H2,74,100)(H,77,90)(H,79,93)(H,80,101)(H,81,102)(H,82,92)(H,83,94)(H,84,91)(H,85,105)(H,86,103)(H,87,104)(H4,75,76,78)/b88-35+/t34-,39-,40-,41-,42-,43-,44-,45-,47-,54?,59+,71-/m0/s1" [H]NC(=O)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC1=O [H]NC(=O)CC1NC(=O)C(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)NC(=O)CSCC(C(N)=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC1=O YZYOWIJBGCTNOW-KWKURUSTSA-N . PDC_00356 Cyclic NGR peptidedaunomycin conjugates 5 Investigative . 1782.933 . C81H115N21O25 745.26 1781.837298 -7.2806 127 23 29 38 "InChI=1S/C81H115N21O25/c1-39(2)27-50(101-79(122)51(28-42-15-7-6-8-16-42)98-59(107)35-92-62(110)38-125-102-41(4)81(123)31-44-65(54(32-81)127-63-29-46(83)68(111)40(3)126-63)72(115)67-66(70(44)113)69(112)43-17-13-21-53(124-5)64(43)71(67)114)76(119)94-36-60(108)96-47(73(85)116)19-10-12-25-89-57(105)33-91-58(106)34-93-75(118)49-22-23-56(104)88-24-11-9-18-45(82)74(117)100-52(30-55(84)103)77(120)95-37-61(109)97-48(78(121)99-49)20-14-26-90-80(86)87/h6-8,13,15-17,21,39-40,45-52,54,63,68,111,113,115,123H,9-12,14,18-20,22-38,82-83H2,1-5H3,(H2,84,103)(H2,85,116)(H,88,104)(H,89,105)(H,91,106)(H,92,110)(H,93,118)(H,94,119)(H,95,120)(H,96,108)(H,97,109)(H,98,107)(H,99,121)(H,100,117)(H,101,122)(H4,86,87,90)/b102-41+/t40-,45-,46-,47-,48-,49-,50-,51-,52-,54-,63?,68+,81-/m0/s1" [H]NC(=O)C[C@@H]1NC(=O)[C@@H](N[H])CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CO/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(N)=O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC1=O [H]NC(=O)CC1NC(=O)C(N[H])CCCCNC(=O)CCC(C(=O)NCC(=O)NCC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C(N)=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC1=O DSUGYMQGMQRZQY-IWFLMMGDSA-N . PDC_00357 Cyclic NGR peptidedaunomycin conjugates 6 Investigative . 1540.654 . C71H97N17O22 631.94 1539.699408 -5.1268 110 19 25 27 "InChI=1S/C71H97N17O22/c1-33(2)23-43(65(101)80-30-51(92)82-41-16-9-10-21-77-49(90)20-19-40(64(74)100)85-67(103)42(17-12-22-78-70(75)76)83-52(93)31-81-66(102)45(26-48(73)89)87-68(41)104)86-69(105)44(24-36-13-7-6-8-14-36)84-50(91)29-79-53(94)32-108-88-35(4)71(106)27-38-56(47(28-71)110-54-25-39(72)59(95)34(3)109-54)63(99)58-57(61(38)97)60(96)37-15-11-18-46(107-5)55(37)62(58)98/h6-8,11,13-15,18,33-34,39-45,47,54,59,95,97,99,106H,9-10,12,16-17,19-32,72H2,1-5H3,(H2,73,89)(H2,74,100)(H,77,90)(H,79,94)(H,80,101)(H,81,102)(H,82,92)(H,83,93)(H,84,91)(H,85,103)(H,86,105)(H,87,104)(H4,75,76,78)/b88-35+/t34-,39-,40-,41-,42-,43-,44-,45-,47-,54?,59+,71-/m0/s1" [H]NC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CO/N=C(\C)[C@@]2(O)Cc3c(O)c4c(c(O)c3[C@H](OC3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)CCCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC1=O [H]NC(=O)CC1NC(=O)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CON=C(C)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)CCCCNC(=O)CCC(C(N)=O)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC1=O ULLKKNSGGXNPHO-KWKURUSTSA-N . PDC_00358 GLP-1-MK-801 Preclinical . 4461.961 . C203H291N47O63S2 1700.77 4459.045325 -15.292 315 56 63 144 "InChI=1S/C203H291N47O63S2/c1-18-105(10)164(195(304)219-108(13)169(278)227-137(82-116-86-209-124-48-30-27-44-119(116)124)181(290)229-133(78-102(4)5)182(291)242-162(103(6)7)193(302)226-125(49-31-33-69-204)171(280)212-88-152(261)210-92-156(265)246-71-35-51-146(246)191(300)236-141(95-253)188(297)234-139(93-251)173(282)214-89-153(262)216-109(14)198(307)248-73-37-53-148(248)200(309)249-74-38-54-149(249)199(308)247-72-36-52-147(247)192(301)237-142(96-254)190(299)240-145(201(310)311)99-315-314-76-75-313-202(312)250-150-83-115-43-25-28-46-121(115)203(250,17)122-47-29-26-45-120(122)150)244-183(292)135(79-112-39-21-19-22-40-112)230-178(287)131(63-68-160(272)273)223-175(284)126(50-32-34-70-205)221-168(277)107(12)217-167(276)106(11)218-174(283)128(59-64-151(207)260)222-176(285)129(61-66-158(268)269)224-177(286)130(62-67-159(270)271)225-179(288)132(77-101(2)3)228-180(289)134(81-114-55-57-118(259)58-56-114)231-186(295)140(94-252)235-189(298)144(98-256)238-194(303)163(104(8)9)243-185(294)138(85-161(274)275)232-187(296)143(97-255)239-197(306)166(111(16)258)245-184(293)136(80-113-41-23-20-24-42-113)233-196(305)165(110(15)257)241-155(264)91-213-172(281)127(60-65-157(266)267)220-154(263)90-211-170(279)123(206)84-117-87-208-100-215-117/h19-30,39-48,55-58,86-87,100-111,123,125-150,162-166,209,251-259H,18,31-38,49-54,59-85,88-99,204-206H2,1-17H3,(H2,207,260)(H,208,215)(H,210,261)(H,211,279)(H,212,280)(H,213,281)(H,214,282)(H,216,262)(H,217,276)(H,218,283)(H,219,304)(H,220,263)(H,221,277)(H,222,285)(H,223,284)(H,224,286)(H,225,288)(H,226,302)(H,227,278)(H,228,289)(H,229,290)(H,230,287)(H,231,295)(H,232,296)(H,233,305)(H,234,297)(H,235,298)(H,236,300)(H,237,301)(H,238,303)(H,239,306)(H,240,299)(H,241,264)(H,242,291)(H,243,294)(H,244,292)(H,245,293)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,310,311)/t105-,106-,107-,108-,109-,110+,111+,123-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150?,162-,163-,164-,165-,166-,203?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](CO[H])NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO[H])NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cn([H])cn1)N[H])[C@@H](C)O[H])[C@@H](C)O[H])C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN[H])C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CSSCCOC(=O)N1C2Cc3ccccc3C1(C)c1ccccc12)C(=O)O)C(C)C)[C@@H](C)CC [H]NCCCCC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N[H])NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(CO[H])NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CO[H])NC(=O)C([H])(NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(Cc1cn([H])cn1)N[H])C(C)O[H])C(C)O[H])C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(C)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCCCN[H])C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CSSCCOC(=O)N1C2Cc3ccccc3C1(C)c1ccccc12)C(=O)O)C(C)C)C(C)CC DILZQNUTOIIAJY-VPHAGXHTSA-N . PDC_00359 TH1904 Preclinical . 3259.524 . C153H212N28O51 1284.36 3257.485624 -6.5223 232 39 53 91 "InChI=1S/C153H212N28O51/c1-17-18-34-86(137(211)175-92(51-77-30-20-19-21-31-77)141(215)171-88(139(213)178-95(66-182)143(217)172-91(45-46-108(193)194)140(214)179-96(67-183)144(218)177-94(147(221)222)52-78-41-43-79(185)44-42-78)36-23-25-48-162-105(190)61-151(13,14)63-110(196)228-69-102(187)153(224)57-83-116(100(59-153)232-112-54-85(155)124(198)75(9)230-112)132(206)120-118(128(83)202)126(200)81-33-27-40-98(226-16)114(81)130(120)204)170-142(216)93(55-103(156)188)176-138(212)90(38-29-50-164-149(159)160)174-146(220)122(71(4)5)181-107(192)65-166-133(207)72(6)167-135(209)87(169-134(208)73(7)168-136(210)89(37-28-49-163-148(157)158)173-145(219)121(70(2)3)180-106(191)64-165-76(10)184)35-22-24-47-161-104(189)60-150(11,12)62-109(195)227-68-101(186)152(223)56-82-115(99(58-152)231-111-53-84(154)123(197)74(8)229-111)131(205)119-117(127(82)201)125(199)80-32-26-39-97(225-15)113(80)129(119)203/h19-21,26-27,30-33,39-44,70-75,84-96,99-100,111-112,121-124,182-183,185,197-198,201-202,205-206,223-224H,17-18,22-25,28-29,34-38,45-69,154-155H2,1-16H3,(H2,156,188)(H,161,189)(H,162,190)(H,165,184)(H,166,207)(H,167,209)(H,168,210)(H,169,208)(H,170,216)(H,171,215)(H,172,217)(H,173,219)(H,174,220)(H,175,211)(H,176,212)(H,177,218)(H,178,213)(H,179,214)(H,180,191)(H,181,192)(H,193,194)(H,221,222)(H4,157,158,163)(H4,159,160,164)/t72-,73-,74-,75-,84-,85-,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-,111-,112-,121-,122-,123+,124+,152-,153-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC(C)(C)CC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CC(C)(C)CC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)C(C)C [H]NC(N)=NCCCC(NC(=O)C(NC(=O)CNC(C)=O)C(C)C)C(=O)NC(C)C(=O)NC(CCCCNC(=O)CC(C)(C)CC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(C)C(=O)NCC(=O)NC(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(N)=O)C(=O)NC(CCCC)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CC(C)(C)CC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(CO[H])C(=O)NC(CCC(=O)O)C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)C WBQCWGFCNYOZHU-PULLCNBYSA-N . PDC_00360 BT1718 Phase 2 . 3497.424 . C158H216ClN31O47S5 1080.78 3494.375696 -3.4137 242 25 48 57 "InChI=1S/C158H216ClN31O47S5/c1-84-32-31-37-114(234-25)158(232)67-113(235-155(231)178-158)86(3)137-157(11,237-137)115(66-121(197)190(23)111-62-94(54-84)63-112(233-24)134(111)159)236-154(230)90(7)189(22)120(196)51-53-241-242-85(2)38-47-117(193)162-52-50-119(195)180(13)69-123(199)182(15)71-125(201)184(17)73-127(203)186(19)75-129(205)188(21)77-130(206)187(20)76-128(204)185(18)74-126(202)183(16)72-124(200)181(14)70-122(198)179(12)68-118(194)163-87(4)139(214)174-109-82-239-79-96-55-95-56-97(57-96)80-240-83-110(175-141(216)89(6)164-144(219)105(61-93-39-42-98-35-29-30-36-99(98)58-93)169-142(217)101(45-48-131(207)208)166-146(221)106(64-116(160)192)168-140(215)88(5)165-149(109)224)150(225)167-102(46-49-132(209)210)143(218)172-107(65-133(211)212)147(222)170-103(59-91-33-27-26-28-34-91)145(220)171-104(60-92-40-43-100(191)44-41-92)148(223)176-135(153(228)229)151(226)177-136(156(8,9)10)152(227)173-108(138(161)213)81-238-78-95/h26-37,39-44,55-58,62-63,85-90,101-110,113-115,135-137,191,232H,38,45-54,59-61,64-83H2,1-25H3,(H2,160,192)(H2,161,213)(H,162,193)(H,163,194)(H,164,219)(H,165,224)(H,166,221)(H,167,225)(H,168,215)(H,169,217)(H,170,222)(H,171,220)(H,172,218)(H,173,227)(H,174,214)(H,175,216)(H,176,223)(H,177,226)(H,178,231)(H,207,208)(H,209,210)(H,211,212)(H,228,229)/b37-31-,84-32+/t85?,86-,87+,88-,89-,90+,101+,102+,103+,104+,105+,106+,107+,108-,109-,110-,113?,114-,115-,135?,136-,137?,157+,158+/m1/s1" COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC(C)CCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@H]1CSCc3cc4cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc3ccc5ccccc5c3)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(=O)N[C@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSC4)[C@@]1(C)OC1[C@@H](C)C1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)C2 COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCSSC(C)CCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)NC(C)C(=O)NC1CSCc3cc4cc(c3)CSCC(NC(=O)C(C)NC(=O)C(Cc3ccc5ccccc5c3)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC1=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(=O)NC(C(C)(C)C)C(=O)NC(C(N)=O)CSC4)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2 VRLPUMLRILZTLS-VLMAHKKSSA-N . PDC_00361 CBX-12 Phase 2 . 3923.509 . C187H262FN39O49S2 1360.15 3920.863406 -0.52178 278 43 50 113 "InChI=1S/C187H262FN39O49S2/c1-25-95(17)152(179(267)216-127(69-94(15)16)166(254)206-124(66-91(9)10)164(252)212-133(79-145(236)237)173(261)209-121(63-88(3)4)161(249)205-123(65-90(7)8)163(251)211-129(72-105-82-196-115-43-32-30-41-109(105)115)170(258)220-138(158(246)198-84-148(242)243)87-278-277-62-61-275-186(273)221-117-54-53-108-97(19)114(188)75-120-149(108)150(117)111-85-227-100(22)112-86-276-184(272)187(274,26-2)113(112)74-141(227)155(111)200-120)222-181(269)154(102(24)229)223-175(263)135(81-147(240)241)217-180(268)153(101(23)228)224-177(265)140-48-38-60-226(140)182(270)136(71-103-39-28-27-29-40-103)218-167(255)126(68-93(13)14)207-162(250)122(64-89(5)6)210-174(262)134(80-146(238)239)213-165(253)125(67-92(11)12)208-168(256)128(70-104-49-51-107(230)52-50-104)204-157(245)99(21)199-159(247)119(46-36-57-195-185(191)192)202-169(257)130(73-106-83-197-116-44-33-31-42-110(106)116)215-176(264)139-47-37-59-225(139)183(271)137(76-142(190)231)219-160(248)118(45-34-35-56-194-178(266)151-96(18)55-58-193-151)201-171(259)132(78-144(234)235)214-172(260)131(77-143(232)233)203-156(244)98(20)189/h27-33,39-44,49-52,58,74-75,82-83,88-96,98-99,101-102,117-119,121-140,151-154,196-197,228-230,274H,22,25-26,34-38,45-48,53-57,59-73,76-81,84-87,189H2,1-21,23-24H3,(H2,190,231)(H,194,266)(H,198,246)(H,199,247)(H,201,259)(H,202,257)(H,203,244)(H,204,245)(H,205,249)(H,206,254)(H,207,250)(H,208,256)(H,209,261)(H,210,262)(H,211,251)(H,212,252)(H,213,253)(H,214,260)(H,215,264)(H,216,267)(H,217,268)(H,218,255)(H,219,248)(H,220,258)(H,221,273)(H,222,269)(H,223,263)(H,224,265)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,191,192,195)/t95-,96+,98-,99-,101+,102+,117+,118-,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,151+,152-,153-,154-,187+/m0/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CSSCCOC(=O)N[C@@H]1CCc2c(C)c(F)cc3nc4c(c1c23)CN1C(=C)C2=C(C=C41)[C@](O)(CC)C(=O)OC2)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)O[H])[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCCNC(=O)C1N=CCC1C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)N[H])C(=O)N1CCCC1C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC([H])(C(=O)NC(CC(=O)O)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CSSCCOC(=O)NC1CCc2c(C)c(F)cc3nc4c(c1c23)CN1C(=C)C2=C(C=C41)C(O)(CC)C(=O)OC2)C(=O)NCC(=O)O)C(C)CC)C(C)O[H])C(C)O[H] BCJFEACLXKDRPF-VZYCATLTSA-N . PDC_00362 SBI1301 Preclinical . 3851.26 . C176H257N37O58S 1511.35 3848.80189 -10.7905 272 45 59 122 "InChI=1S/C176H257N37O58S/c1-87(2)65-108(191-128(223)78-186-127(222)77-188-147(239)105(54-57-131(227)228)195-166(258)138(93(12)217)210-158(250)114(73-134(233)234)201-156(248)112(71-126(181)221)200-160(252)117(80-214)206-161(253)118(81-215)205-154(246)110(67-89(5)6)197-148(240)102(47-30-33-59-177)190-129(224)79-187-146(238)101(180)53-56-130(225)226)152(244)208-120(83-272-84-135(235)269-141(139(97-41-24-19-25-42-97)211-145(237)98-43-26-20-27-44-98)171(264)268-123-75-176(265)144(270-170(263)99-45-28-21-29-46-99)142-174(17,124(220)74-125-175(142,85-266-125)271-95(14)219)143(236)140(267-94(13)218)136(92(123)11)173(176,15)16)162(254)193-103(48-31-34-60-178)149(241)194-106(55-58-132(229)230)150(242)199-111(69-96-39-22-18-23-40-96)155(247)198-109(66-88(3)4)153(245)204-116(70-100-76-184-86-189-100)168(260)213-64-38-52-122(213)164(256)207-119(82-216)159(251)192-104(49-32-35-61-179)151(243)209-137(91(9)10)165(257)202-113(72-133(231)232)157(249)203-115(68-90(7)8)167(259)212-63-37-51-121(212)163(255)196-107(169(261)262)50-36-62-185-172(182)183/h18-29,39-46,76,86-91,93,101-125,137-142,144,214-217,220,265H,30-38,47-75,77-85,177-180H2,1-17H3,(H2,181,221)(H,184,189)(H,186,222)(H,187,238)(H,188,239)(H,190,224)(H,191,223)(H,192,251)(H,193,254)(H,194,241)(H,195,258)(H,196,255)(H,197,240)(H,198,247)(H,199,242)(H,200,252)(H,201,248)(H,202,257)(H,203,249)(H,204,245)(H,205,246)(H,206,253)(H,207,256)(H,208,244)(H,209,243)(H,210,250)(H,211,237)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,261,262)(H4,182,183,185)/t93-,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,137+,138+,139+,140-,141-,142+,144+,174-,175+,176-/m1/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)C(C)C)[C@@H](C)O[H] [H]NCCCCC(NC(=O)CNC(=O)C(CCC(=O)O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)NC(CC(=O)N[H])C(=O)NC(CC(=O)O)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CSCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)NC(CCCCN[H])C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cn([H])cn1)C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CCCCN[H])C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)C)C(C)O[H] WJAHLZAAUBLXOK-SQAATWLQSA-N . PDC_00363 Dazdotuftide Phase 3 . 1006.069 . C43H68N13O13P 414.22 1005.479716 -1.543 70 11 17 29 "InChI=1S/C43H68N13O13P/c1-26(57)37(45)40(62)52-31(9-5-6-18-44)41(63)55-20-8-11-34(55)39(61)51-30(10-7-19-48-43(46)47)38(60)49-25-36(59)50-33(42(64)65)24-27-12-17-35(58)32(23-27)54-53-28-13-15-29(16-14-28)69-70(66,67)68-22-21-56(2,3)4/h12-17,23,26,30-31,33-34,37,57H,5-11,18-22,24-25,44-45H2,1-4H3,(H10-,46,47,48,49,50,51,52,53,58,59,60,61,62,64,65,66,67)/t26-,30+,31+,33+,34+,37+/m1/s1" C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)c(N=Nc2ccc(OP(=O)([O-])OCC[N+](C)(C)C)cc2)c1)C(=O)O CC(O)C(N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(Cc1ccc(O)c(N=Nc2ccc(OP(=O)([O-])OCC[N+](C)(C)C)cc2)c1)C(=O)O VXUMKMXYKWBBDK-JERYHNGXSA-N . PDC_00364 [¹⁷⁷Lu]Lu-DPI-4452 Phase 1/2 . 2280.313758 . C92H129LuN22O29S3 774.5 2278.789552 -10.8955 147 19 34 35 "InChI=1S/C92H132N22O29S3.Lu/c1-53(2)36-64-87(136)107-81(54(3)116)91(140)103-66(40-58-42-96-61-15-5-4-14-60(58)61)85(134)104-68(48-115)88(137)105-69(82(94)131)51-144-49-56-11-6-12-57(37-56)50-145-52-70(106-83(132)62(18-20-72(93)117)98-74(119)43-108-31-33-113(34-32-108)75(120)44-109-23-25-110(45-78(125)126)27-29-112(47-80(129)130)30-28-111(26-24-109)46-79(127)128)89(138)99-63(19-21-76(121)122)92(141)114-22-8-16-71(114)90(139)102-67(41-77(123)124)86(135)101-65(84(133)100-64)39-55-10-7-13-59(38-55)97-73(118)17-9-35-146(95,142)143;/h4-7,10-15,37-38,42,53-54,62-71,81,96,115-116H,8-9,16-36,39-41,43-52H2,1-3H3,(H2,93,117)(H2,94,131)(H,97,118)(H,98,119)(H,99,138)(H,100,133)(H,101,135)(H,102,139)(H,103,140)(H,104,134)(H,105,137)(H,106,132)(H,107,136)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H2,95,142,143);/q;+3/p-3/t54-,62+,63+,64+,65+,66+,67?,68+,69-,70+,71-,81-;/m1./s1/i;1+2" CC(C)C[C@@H]1NC(=O)[C@H](Cc2cccc(NC(=O)CCCS(N)(=O)=O)c2)NC(=O)C(CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN2CCN(C(=O)CN3CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC3)CC2)CSCc2cccc(c2)CSC[C@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)O)NC1=O.[177Lu+3] CC(C)CC1NC(=O)C(Cc2cccc(NC(=O)CCCS(N)(=O)=O)c2)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CN2CCN(C(=O)CN3CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC3)CC2)CSCc2cccc(c2)CSCC(C(N)=O)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)O)NC1=O.[Lu+3] IJLKNKHBMLTYQY-KMMFPOOVSA-K . PDC_00365 Debio-0328 Phase 1 . 2171.29798 . C92H129GaN22O29S3 774.5 2169.773774 -11.2763 147 19 34 35 "InChI=1S/C92H132N22O29S3.Ga/c1-53(2)36-64-87(136)107-81(54(3)116)91(140)103-66(40-58-42-96-61-15-5-4-14-60(58)61)85(134)104-68(48-115)88(137)105-69(82(94)131)51-144-49-56-11-6-12-57(37-56)50-145-52-70(106-83(132)62(18-20-72(93)117)98-74(119)43-108-31-33-113(34-32-108)75(120)44-109-23-25-110(45-78(125)126)27-29-112(47-80(129)130)30-28-111(26-24-109)46-79(127)128)89(138)99-63(19-21-76(121)122)92(141)114-22-8-16-71(114)90(139)102-67(41-77(123)124)86(135)101-65(84(133)100-64)39-55-10-7-13-59(38-55)97-73(118)17-9-35-146(95,142)143;/h4-7,10-15,37-38,42,53-54,62-71,81,96,115-116H,8-9,16-36,39-41,43-52H2,1-3H3,(H2,93,117)(H2,94,131)(H,97,118)(H,98,119)(H,99,138)(H,100,133)(H,101,135)(H,102,139)(H,103,140)(H,104,134)(H,105,137)(H,106,132)(H,107,136)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H2,95,142,143);/q;+3/p-3/t54-,62+,63+,64+,65+,66+,67?,68+,69-,70+,71-,81-;/m1./s1/i;1-2" CC(C)C[C@@H]1NC(=O)[C@H](Cc2cccc(NC(=O)CCCS(N)(=O)=O)c2)NC(=O)C(CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN2CCN(C(=O)CN3CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC3)CC2)CSCc2cccc(c2)CSC[C@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)O)NC1=O.[68Ga+3] CC(C)CC1NC(=O)C(Cc2cccc(NC(=O)CCCS(N)(=O)=O)c2)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CN2CCN(C(=O)CN3CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC3)CC2)CSCc2cccc(c2)CSCC(C(N)=O)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)O)NC1=O.[Ga+3] QNUWIIZUERYHKO-CFMDYFQGSA-K . PDC_00366 CBP-1008 Phase 2/3 . 3409.026 . C162H243N39O40S 1189.9 3406.790025 0.3812 242 34 46 106 "InChI=1S/C162H243N39O40S/c1-21-92(14)132(119(239-19)77-123(205)198-69-37-48-116(198)134(240-20)93(15)136(212)175-94(16)133(211)97-42-27-23-28-43-97)196(17)156(232)129(90(10)11)193-152(228)131(91(12)13)197(18)162(238)241-83-96-52-56-100(57-53-96)177-138(214)105(46-35-67-171-161(168)237)182-149(225)127(88(6)7)191-121(203)51-29-24-34-68-201-124(206)78-120(155(201)231)242-84-115(178-122(204)62-60-108(158(235)236)183-137(213)98-54-58-99(59-55-98)172-80-102-81-173-135-130(176-102)151(227)195-160(167)194-135)146(222)180-103(44-30-32-64-163)139(215)181-106(61-63-125(207)208)140(216)186-110(74-95-40-25-22-26-41-95)143(219)185-109(72-86(2)3)142(218)189-113(75-101-79-169-85-174-101)154(230)200-71-39-50-118(200)148(224)190-114(82-202)145(221)179-104(45-31-33-65-164)141(217)192-128(89(8)9)150(226)187-111(76-126(209)210)144(220)188-112(73-87(4)5)153(229)199-70-38-49-117(199)147(223)184-107(157(233)234)47-36-66-170-159(165)166/h22-23,25-28,40-43,52-59,79,81,85-94,103-120,127-129,131-134,172,202,211H,21,24,29-39,44-51,60-78,80,82-84,163-164H2,1-20H3,(H,169,174)(H,175,212)(H,177,214)(H,178,204)(H,179,221)(H,180,222)(H,181,215)(H,182,225)(H,183,213)(H,184,223)(H,185,219)(H,186,216)(H,187,226)(H,188,220)(H,189,218)(H,190,224)(H,191,203)(H,192,217)(H,193,228)(H,207,208)(H,209,210)(H,233,234)(H,235,236)(H4,165,166,170)(H3,168,171,237)(H3,167,173,194,195,227)/t92-,93+,94+,103-,104-,105+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120?,127?,128-,129-,131-,132-,133+,134+/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O)C(C)C [H]NCCCCC(NC(=O)C(CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N3CCCC3C(OC)C(C)C(=O)NC(C)C(O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cn([H])cn1)C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CCCCN[H])C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)O)C(C)C YGUQMOLGQZUHPI-IYIBSOQKSA-N . PDC_00367 CBP-1018 Phase 1 . 2839.227 . C132H192N30O38S 1035.3 2837.373453 1.4537 201 30 39 89 "InChI=1S/C132H192N30O38S/c1-15-73(8)108(94(198-13)63-99(166)161-59-29-36-93(161)110(199-14)74(9)113(176)143-75(10)109(174)79-30-18-16-19-31-79)159(11)124(187)105(71(4)5)156-122(185)107(72(6)7)160(12)132(197)200-68-78-42-46-82(47-43-78)145-115(178)86(35-28-57-138-129(136)194)149-120(183)104(70(2)3)155-97(164)37-20-17-27-58-162-100(167)64-95(123(162)186)201-69-92(119(182)147-84(111(134)175)32-22-25-55-137-96(163)52-50-88(126(190)191)150-114(177)80-44-48-81(49-45-80)140-66-83-67-141-112-106(144-83)121(184)158-128(135)157-112)152-116(179)85(33-21-24-54-133)148-118(181)91(62-103(172)173)151-117(180)90(61-102(170)171)146-98(165)60-76-38-40-77(41-39-76)65-142-130(195)139-56-26-23-34-87(125(188)189)153-131(196)154-89(127(192)193)51-53-101(168)169/h16,18-19,30-31,38-49,67,70-75,84-95,104-105,107-110,140,174H,15,17,20-29,32-37,50-66,68-69,133H2,1-14H3,(H2,134,175)(H,137,163)(H,143,176)(H,145,178)(H,146,165)(H,147,182)(H,148,181)(H,149,183)(H,150,177)(H,151,180)(H,152,179)(H,155,164)(H,156,185)(H,168,169)(H,170,171)(H,172,173)(H,188,189)(H,190,191)(H,192,193)(H3,136,138,194)(H2,139,142,195)(H2,153,154,196)(H3,135,141,157,158,184)/t73-,74+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95?,104-,105-,107-,108-,109+,110+/m0/s1" [H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5[nH]c(N)nc(=O)c5n4)cc3)C(=O)O)C(N)=O)C2=O)C(C)C)cc1)C(C)C [H]C(C(C)CC)(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(SCC(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)Cc3ccc(CNC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc3)C(=O)NC(CCCCNC(=O)CCC(NC(=O)c3ccc(NCc4cnc5[nH]c(N)nc(=O)c5n4)cc3)C(=O)O)C(N)=O)C2=O)C(C)C)cc1)C(C)C AIUTZMZRGHJDBD-KMSGGSMTSA-N . PDC_00368 BGC-0222 Phase 1 . 25689.619 . C1157H2120N68O544 6320.76 25674.03165 -130.0044 1769 48 564 1000 . [H]NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCCOCCOCCOCCOCCOCCOCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]2NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(=O)NCC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)(COCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]2NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(=O)NCC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)COCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]2NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(=O)NCC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)C(=O)NCC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC1=O [H]NCCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)NCCOCCOCCOCCOCCOCCOCC(=O)NC(CCCCNC(=O)COCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)CC2NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc3ccccc3)NC2=O)C(=O)NCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)(COCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)CC2NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc3ccccc3)NC2=O)C(=O)NCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)COCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCCOCOCCOCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)CC2NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc3ccccc3)NC2=O)C(=O)NCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)C(=O)NCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc2c3CC)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC1=O . . PDC_00369 Bevonescein Phase 3 . 2310.506 . C112H144N22O32 862.64 2309.0317 -2.8922 166 28 32 61 "InChI=1S/C112H144N22O32/c1-56(2)92(107(160)123-74(18-10-12-42-114)97(150)121-73(17-9-11-41-113)98(151)129-82(55-136)104(157)128-81(54-135)96(149)119-53-89(143)118-52-88(116)142)131-108(161)93(57(3)4)130-103(156)79(46-60-23-28-64(138)29-24-60)125-101(154)78(45-59-21-26-63(137)27-22-59)126-105(158)83-19-13-43-133(83)109(162)77(37-40-91(146)147)124-99(152)76(36-39-90(144)145)122-102(155)80(48-62-51-117-72-16-8-7-15-67(62)72)127-106(159)84-20-14-44-134(84)110(163)94(58(5)6)132-100(153)75(35-38-87(115)141)120-95(148)61-25-32-69-68(47-61)111(164)166-112(69)70-33-30-65(139)49-85(70)165-86-50-66(140)31-34-71(86)112/h7-8,15-16,21-34,47,49-51,56-58,73-84,92-94,117,135-140H,9-14,17-20,35-46,48,52-55,113-114H2,1-6H3,(H2,115,141)(H2,116,142)(H,118,143)(H,119,149)(H,120,148)(H,121,150)(H,122,155)(H,123,160)(H,124,152)(H,125,154)(H,126,158)(H,127,159)(H,128,157)(H,129,151)(H,130,156)(H,131,161)(H,132,153)(H,144,145)(H,146,147)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-,94-/m0/s1" CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(N)=O)C(C)C CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(N)=O)NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NCC(N)=O)C(C)C QOJOBKQIRSTJPM-VAIPJCBFSA-N . PDC_00370 18F vipivotide traxetan Phase 3 . 1085.120938 . C49H69AlFN9O16 370.85 1084.468704 -6.4242 76 9 16 27 "InChI=1S/C49H71N9O16.Al.FH/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);;1H/q;+3;/p-3/t32?,35?,37-,38-,39-;;/m0../s1/i;;1-1" O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)O)CC1.[18F-].[Al+3] O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NCC2CCC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)O)CC1.[Al+3].[F-] YUDWUGWQFLDGCP-VKUPVLCCSA-K . PDC_00371 Copper dotatate Cu-64 Approved . 1497.561764 . C65H88CuN14O19S2 503.12 1496.508923 -6.0465 101 15 24 26 "InChI=1S/C65H90N14O19S2.Cu/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+2/p-2/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+0" C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.[64Cu+2] CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(=O)O.[Cu+2] IJRLLVFQGCCPPI-NVGRTJHCSA-L . PDC_00372 RWRWRWRW - Doxorubicin conjugate Investigative . 2026.253 . C100H124N26O21 808.79 2024.943435 -0.8034 147 26 26 50 "InChI=1S/C100H124N26O21/c1-49-83(130)60(101)41-78(146-49)147-74-43-100(143,42-59-80(74)87(134)82-81(85(59)132)84(131)58-21-11-30-73(144-2)79(58)86(82)133)75(127)48-145-77(129)32-12-31-76(128)119-65(26-13-33-111-96(103)104)89(136)124-70(38-51-45-116-62-23-8-4-18-55(51)62)93(140)121-67(28-15-35-113-98(107)108)91(138)126-72(40-53-47-118-64-25-10-6-20-57(53)64)95(142)122-68(29-16-36-114-99(109)110)92(139)125-71(39-52-46-117-63-24-9-5-19-56(52)63)94(141)120-66(27-14-34-112-97(105)106)90(137)123-69(88(102)135)37-50-44-115-61-22-7-3-17-54(50)61/h3-11,17-25,30,44-47,49,60,65-72,74,78,83,115-118,130,132,134,143H,12-16,26-29,31-43,48,101H2,1-2H3,(H2,102,135)(H,119,128)(H,120,141)(H,121,140)(H,122,142)(H,123,137)(H,124,136)(H,125,139)(H,126,138)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t49-,60-,65-,66-,67-,68-,69-,70-,71-,72-,74-,78-,83+,100-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O)CC3OC1CC(N)C(O)C(C)O1 BAAHWYPUCXORMD-VREYHHINSA-N . PDC_00373 WRWRWRWRWK - Doxorubicin conjugate Investigative . 2394.69 . C120H148N30O24 887.89 2393.128276 1.04998 174 34 29 44 "InChI=1S/C120H148N30O24/c1-61-101(155)74(121)52-96(173-61)174-91-54-120(170,53-73-98(91)105(159)100-99(103(73)157)102(156)72-26-15-37-90(171-2)97(72)104(100)158)92(151)60-172-95(154)39-16-38-93(152)131-46-40-94(153)130-41-14-13-32-80-106(160)146-86(48-63-56-137-76-28-9-4-22-68(63)76)112(166)142-82(34-18-43-133-117(124)125)108(162)148-88(50-65-58-139-78-30-11-6-24-70(65)78)114(168)144-84(36-20-45-135-119(128)129)110(164)150-89(51-66-59-140-79-31-12-7-25-71(66)79)115(169)145-83(35-19-44-134-118(126)127)109(163)149-87(49-64-57-138-77-29-10-5-23-69(64)77)113(167)143-81(33-17-42-132-116(122)123)107(161)147-85(111(165)141-80)47-62-55-136-75-27-8-3-21-67(62)75/h3-12,15,21-31,37,55-59,61,74,80-89,91,96,101,136-140,155,157,159,170H,13-14,16-20,32-36,38-54,60,121H2,1-2H3,(H,130,153)(H,131,152)(H,141,165)(H,142,166)(H,143,167)(H,144,168)(H,145,169)(H,146,160)(H,147,161)(H,148,162)(H,149,163)(H,150,164)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)/t61-,74-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,91-,96-,101+,120-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)NCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCCC(=O)NCCC(=O)NCCCCC1NC(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2c[nH]c4ccccc24)NC1=O)CC3OC1CC(N)C(O)C(C)O1 IDCWXFANIDKKMT-ROWWJEAZSA-N . PDC_00374 GFLG - Doxorubicin conjugate Investigative . 1069.087 . C53H60N6O18 362.93 1068.396409 -1.0353 77 10 18 21 "InChI=1S/C53H60N6O18/c1-25(2)17-31(58-52(73)32(18-27-9-6-5-7-10-27)57-37(63)22-54-36(62)15-16-59-39(65)13-14-40(59)66)51(72)55-23-38(64)56-30-19-41(76-26(3)46(30)67)77-34-21-53(74,35(61)24-60)20-29-43(34)50(71)45-44(48(29)69)47(68)28-11-8-12-33(75-4)42(28)49(45)70/h5-14,25-26,30-32,34,41,46,60,67,69,71,74H,15-24H2,1-4H3,(H,54,62)(H,55,72)(H,56,64)(H,57,63)(H,58,73)/t26-,30-,31-,32-,34-,41-,46+,53-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CCN2C(=O)C=CC2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CCN2C(=O)C=CC2=O)C(O)C(C)O1 RKVWVNPXOPYDSN-FADAVDLKSA-N . PDC_00375 CGRKKRRQRRRPPQ - Doxorubicin conjugate Investigative . 2932.333 . C128H199N43O35S 1320.46 2930.483446 -15.0528 207 39 44 88 "InChI=1S/C128H199N43O35S/c1-63(2)52-80(107(188)153-60-94(180)157-79-54-96(205-64(3)101(79)182)206-86-57-128(203,88(174)61-172)56-68-98(86)105(186)100-99(103(68)184)102(183)67-24-13-35-85(204-5)97(67)104(100)185)168-117(198)81(53-66-22-7-6-8-23-66)158-92(178)58-152-91(177)40-51-171-95(181)55-87(121(171)202)207-62-82(155-65(4)173)108(189)154-59-93(179)156-70(27-14-43-146-122(134)135)109(190)160-71(25-9-11-41-129)110(191)161-72(26-10-12-42-130)111(192)162-73(28-15-44-147-123(136)137)112(193)163-75(30-17-46-149-125(140)141)114(195)166-77(37-39-90(132)176)116(197)165-74(29-16-45-148-124(138)139)113(194)164-76(31-18-47-150-126(142)143)115(196)167-78(32-19-48-151-127(144)145)119(200)170-50-21-34-84(170)120(201)169-49-20-33-83(169)118(199)159-69(106(133)187)36-38-89(131)175/h6-8,13,22-24,35,63-64,69-84,86-87,96,101,172,182,184,186,203H,9-12,14-21,25-34,36-62,129-130H2,1-5H3,(H2,131,175)(H2,132,176)(H2,133,187)(H,152,177)(H,153,188)(H,154,189)(H,155,173)(H,156,179)(H,157,180)(H,158,178)(H,159,199)(H,160,190)(H,161,191)(H,162,192)(H,163,193)(H,164,194)(H,165,197)(H,166,195)(H,167,196)(H,168,198)(H4,134,135,146)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)/t64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,84-,86-,87?,96-,101+,128-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CCN2C(=O)CC(SC[C@@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(N)=O)C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CCN2C(=O)CC(SCC(NC(C)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CCC(N)=O)C(N)=O)C2=O)C(O)C(C)O1 NQFYJZWFBNOHQP-SGQBORPBSA-N . PDC_00376 CGRKKRRQRRPPQ - Doxorubicin conjugate Investigative . 2557.892 . C109H173N39O31S 1204.06 2556.288041 -14.5436 180 35 40 76 "InChI=1S/C109H173N39O31S/c1-52-84(157)66(45-79(178-52)179-71-48-109(176,73(151)50-149)47-55-81(71)88(161)83-82(86(55)159)85(158)54-17-8-28-70(177-3)80(54)87(83)160)136-76(154)33-44-148-78(156)46-72(102(148)175)180-51-67(134-53(2)150)90(163)133-49-77(155)135-57(20-9-36-127-103(115)116)91(164)138-58(18-4-6-34-110)92(165)139-59(19-5-7-35-111)93(166)140-60(21-10-37-128-104(117)118)94(167)141-62(23-12-39-130-106(121)122)96(169)144-64(30-32-75(113)153)98(171)143-61(22-11-38-129-105(119)120)95(168)142-63(24-13-40-131-107(123)124)97(170)145-65(25-14-41-132-108(125)126)100(173)147-43-16-27-69(147)101(174)146-42-15-26-68(146)99(172)137-56(89(114)162)29-31-74(112)152/h8,17,28,52,56-69,71-72,79,84,149,157,159,161,176H,4-7,9-16,18-27,29-51,110-111H2,1-3H3,(H2,112,152)(H2,113,153)(H2,114,162)(H,133,163)(H,134,150)(H,135,155)(H,136,154)(H,137,172)(H,138,164)(H,139,165)(H,140,166)(H,141,167)(H,142,168)(H,143,171)(H,144,169)(H,145,170)(H4,115,116,127)(H4,117,118,128)(H4,119,120,129)(H4,121,122,130)(H4,123,124,131)(H4,125,126,132)/t52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,71-,72?,79-,84+,109-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCN2C(=O)CC(SC[C@@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(N)=O)C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CCN2C(=O)CC(SCC(NC(C)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CCC(N)=O)C(N)=O)C2=O)C(O)C(C)O1 AJEGHFKFPCWDEP-NGYYYUAVSA-N . PDC_00377 AKKRRQRRRAKKRRQRRR - Natamycin conjugate Investigative . 3138.743 . C133H241N55O33 1564.05 3136.887085 -17.4344 221 61 47 101 "InChI=1S/C133H241N55O33/c1-70-30-10-8-6-5-7-9-11-31-75(67-95-99(121(214)215)92(190)69-133(216,221-95)68-74(189)66-94-93(220-94)48-51-98(193)217-70)219-122-102(195)100(101(194)73(4)218-122)188-120(213)89(45-29-65-170-132(159)160)185-115(208)84(40-24-60-165-127(149)150)180-114(207)86(42-26-62-167-129(153)154)184-119(212)91(47-50-97(140)192)187-117(210)88(44-28-64-169-131(157)158)182-112(205)83(39-23-59-164-126(147)148)178-109(202)79(35-15-19-55-137)175-107(200)77(33-13-17-53-135)173-104(197)72(3)171-105(198)80(36-20-56-161-123(141)142)176-110(203)81(37-21-57-162-124(143)144)179-113(206)85(41-25-61-166-128(151)152)183-118(211)90(46-49-96(139)191)186-116(209)87(43-27-63-168-130(155)156)181-111(204)82(38-22-58-163-125(145)146)177-108(201)78(34-14-18-54-136)174-106(199)76(32-12-16-52-134)172-103(196)71(2)138/h5-11,31,48,51,70-95,99-102,122,189-190,194-195,216H,12-30,32-47,49-50,52-69,134-138H2,1-4H3,(H2,139,191)(H2,140,192)(H,171,198)(H,172,196)(H,173,197)(H,174,199)(H,175,200)(H,176,203)(H,177,201)(H,178,202)(H,179,206)(H,180,207)(H,181,204)(H,182,205)(H,183,211)(H,184,212)(H,185,208)(H,186,209)(H,187,210)(H,188,213)(H,214,215)(H4,141,142,161)(H4,143,144,162)(H4,145,146,163)(H4,147,148,164)(H4,149,150,165)(H4,151,152,166)(H4,153,154,167)(H4,155,156,168)(H4,157,158,169)(H4,159,160,170)/b6-5+,9-7+,10-8+,31-11+,51-48+/t70-,71-,72-,73-,74+,75+,76-,77+,78-,79-,80-,81+,82-,83+,84+,85-,86-,87+,88-,89+,90+,91+,92+,93-,94-,95+,99-,100+,101-,102+,122+,133-/m1/s1" C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O XCVMKMJPJOMMMY-OLQVVJBOSA-N . PDC_00378 CRRRRRRRRGGGPKKKKKK - Doxorubicin conjugate Investigative . 3102.642 . C132H225N51O34S 1496.18 3100.716574 -17.8489 218 47 49 104 "InChI=1S/C132H225N51O34S/c1-68-102(191)86(59-97(216-68)217-89-62-132(214,91(185)66-184)61-70-99(89)106(195)101-100(104(70)193)103(192)69-25-15-41-88(215-2)98(69)105(101)194)167-92(186)42-58-183-95(189)60-90(122(183)211)218-67-71(139)107(196)168-78(33-17-50-157-125(142)143)113(202)174-80(35-19-52-159-127(146)147)115(204)176-82(37-21-54-161-129(150)151)117(206)178-84(39-23-56-163-131(154)155)119(208)179-83(38-22-55-162-130(152)153)118(207)177-81(36-20-53-160-128(148)149)116(205)175-79(34-18-51-158-126(144)145)114(203)169-72(32-16-49-156-124(140)141)108(197)166-64-94(188)164-63-93(187)165-65-96(190)182-57-24-40-87(182)121(210)180-77(30-7-13-47-137)112(201)172-75(28-5-11-45-135)110(199)170-73(26-3-9-43-133)109(198)171-74(27-4-10-44-134)111(200)173-76(29-6-12-46-136)120(209)181-85(123(212)213)31-8-14-48-138/h15,25,41,68,71-87,89-90,97,102,184,191,193,195,214H,3-14,16-24,26-40,42-67,133-139H2,1-2H3,(H,164,188)(H,165,187)(H,166,197)(H,167,186)(H,168,196)(H,169,203)(H,170,199)(H,171,198)(H,172,201)(H,173,200)(H,174,202)(H,175,205)(H,176,204)(H,177,207)(H,178,206)(H,179,208)(H,180,210)(H,181,209)(H,212,213)(H4,140,141,156)(H4,142,143,157)(H4,144,145,158)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)/t68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,89-,90?,97-,102+,132-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCN2C(=O)CC(SC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CCN2C(=O)CC(SCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)C2=O)C(O)C(C)O1 YIWBEARCRSBMTC-YMPIMWEOSA-N . PDC_00379 HAIYPRHGGCGMPKKKPTPIQLNP - Doxorubicin conjugate Investigative . 3391.933 . C155H232N40O42S2 1282.97 3389.668923 -8.9335 239 38 52 94 "InChI=1S/C155H232N40O42S2/c1-12-79(5)124(185-132(211)81(7)173-133(212)91(160)62-85-69-165-76-171-85)146(225)184-100(61-84-42-44-87(198)45-43-84)149(228)192-56-26-36-104(192)142(221)178-94(34-24-52-167-154(163)164)138(217)182-99(63-86-70-166-77-172-86)134(213)169-71-115(202)168-72-116(203)175-102(75-239-110-66-118(205)195(151(110)230)53-22-14-15-41-114(201)189-188-111(74-196)155(234)67-89-121(109(68-155)237-119-64-90(159)127(206)83(9)236-119)131(210)123-122(129(89)208)128(207)88-30-23-40-108(235-10)120(88)130(123)209)135(214)170-73-117(204)174-97(48-59-238-11)148(227)190-54-25-35-103(190)141(220)177-93(32-17-20-50-157)136(215)176-92(31-16-19-49-156)137(216)180-96(33-18-21-51-158)147(226)191-55-27-37-105(191)144(223)187-126(82(8)197)152(231)193-57-28-38-106(193)143(222)186-125(80(6)13-2)145(224)179-95(46-47-112(161)199)139(218)181-98(60-78(3)4)140(219)183-101(65-113(162)200)150(229)194-58-29-39-107(194)153(232)233/h23,30,40,42-45,69-70,76-83,90-107,109-110,119,124-127,196-198,206,208,210,234H,12-22,24-29,31-39,41,46-68,71-75,156-160H2,1-11H3,(H2,161,199)(H2,162,200)(H,165,171)(H,166,172)(H,168,202)(H,169,213)(H,170,214)(H,173,212)(H,174,204)(H,175,203)(H,176,215)(H,177,220)(H,178,221)(H,179,224)(H,180,216)(H,181,218)(H,182,217)(H,183,219)(H,184,225)(H,185,211)(H,186,222)(H,187,223)(H,189,201)(H,232,233)(H4,163,164,167)/t79-,80-,81-,82+,83-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,109-,110?,119-,124-,125-,126-,127+,155-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC)[C@@H](C)O CCC(C)C(NC(=O)C(C)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)NC(CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(=O)NCC(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O)C(C)CC)C(C)O YCKCTPSSGQKGJE-QFBZJQHYSA-N . PDC_00380 Bim-BH3 domain core region - Palmitic acid conjugate Investigative . . . . . . . . . . . . . . . . PDC_00381 CPP2 - 5-Bromo-2-thiazolecarboxylic acid (BTZCA) conjugate Investigative . . . . . . . . . . . . . . . . PDC_00382 CPP2 - 4-(2-Benzothiazolylamino)-4-oxobutanoic acid (BenzoTZ-C2) conjugate Investigative . . . . . . . . . . . . . . . . PDC_00383 CPP2 - 5-Bromothiazole (BTZ-C2) conjugate Investigative . . . . . . . . . . . . . . . . PDC_00384 CPP2 - 2-Amino-5-methylthiazole (MTZ-C2) conjugate Investigative . . . . . . . . . . . . . . . . PDC_00385 CPP2 - 2-Amino-5-nitrothiazole (NTZ-C2) conjugate Investigative . . . . . . . . . . . . . . . . PDC_00386 Neuropeptide Y (NPY) - Maleimide derivative of daunorubicin conjugate Investigative . . . . . . . . . . . . . . . . PDC_00387 Neuropeptide Y (NPY) - Maleimide derivative of doxorubicin conjugate Investigative . . . . . . . . . . . . . . . . PDC_00388 Galectin-3 targeting peptide (G3-C12) - Captopril conjugate Investigative . . . . . . . . . . . . . . . . PDC_00389 Galectin-3 targeting peptide (G3-C12) - Fluorescein isothiocyanate conjugate Investigative . 2461.752 . C108H149N29O32S3 950.08 2460.008557 -8.6419 172 33 37 64 "InChI=1S/C108H149N29O32S3/c1-52(2)86(101(163)125-67(15-8-9-31-109)93(155)124-66(89(111)151)16-11-33-115-106(112)113)132-100(162)77-19-13-35-136(77)103(165)74(50-171)131-95(157)71(43-85(149)150)127-94(156)69(39-58-44-114-51-120-58)129-102(164)87(54(4)139)133-96(158)68(37-56-21-24-59(141)25-22-56)128-98(160)75-17-12-34-135(75)84(148)47-119-92(154)73(49-170)130-99(161)76-18-14-36-137(76)104(166)88(55(5)140)134-97(159)70(42-80(110)144)126-90(152)53(3)121-82(146)46-118-91(153)72(48-138)123-83(147)45-117-81(145)20-7-6-10-32-116-107(172)122-57-23-28-62-65(38-57)108(169-105(62)167)63-29-26-60(142)40-78(63)168-79-41-61(143)27-30-64(79)108/h21-30,38,40-41,44,51-55,66-77,86-88,138-143,170-171H,6-20,31-37,39,42-43,45-50,109H2,1-5H3,(H2,110,144)(H2,111,151)(H,114,120)(H,117,145)(H,118,153)(H,119,154)(H,121,146)(H,123,147)(H,124,155)(H,125,163)(H,126,152)(H,127,156)(H,128,160)(H,129,164)(H,130,161)(H,131,157)(H,132,162)(H,133,158)(H,134,159)(H,149,150)(H4,112,113,115)(H2,116,122,172)/t53-,54+,55+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-/m0/s1" CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CCCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CC(NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CCCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CS)C(=O)NCC(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(N)=O)C(C)C)C(C)O)C(C)O FCEQMRXNWJITAF-PCQJVPFRSA-N . PDC_00390 [D-Lys6]-LH-RH - Doxorubicin conjugate Investigative . 1945.12 . C95H121N19O26 690.59 1943.873015 -1.52583 140 22 29 47 "InChI=1S/C95H121N19O26/c1-48(2)35-61(87(129)107-60(19-13-31-101-94(97)98)93(135)114-34-14-20-66(114)92(134)103-44-71(96)118)108-85(127)58(106-88(130)62(36-50-24-26-53(116)27-25-50)109-91(133)65(45-115)112-89(131)63(37-51-42-102-57-17-6-5-15-54(51)57)110-90(132)64(38-52-43-99-47-104-52)111-86(128)59-28-29-73(120)105-59)18-7-8-30-100-72(119)22-12-23-74(121)138-46-70(117)95(136)40-56-77(69(41-95)140-75-39-67(80(122)49(3)139-75)113-32-9-10-33-113)84(126)79-78(82(56)124)81(123)55-16-11-21-68(137-4)76(55)83(79)125/h5-6,9,11,15-17,21,24-27,32,42-43,47-49,58-67,69,75,80,102,115-116,122,124,126,136H,7-8,10,12-14,18-20,22-23,28-31,33-41,44-46H2,1-4H3,(H2,96,118)(H,99,104)(H,100,119)(H,103,134)(H,105,120)(H,106,130)(H,107,129)(H,108,127)(H,109,133)(H,110,132)(H,111,128)(H,112,131)(H4,97,98,101)/t49-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,75-,80+,95-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C[C@@H]3O[C@H]1C[C@H](N2C=CCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCCC(=O)NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O)CC3OC1CC(N2C=CCC2)C(O)C(C)O1 OIUSKDFJNIKIQX-OACKXKLTSA-N . PDC_00391 Linear arginineglycineaspartic acid (RGD) - Naproxen conjugate 3 Investigative . 557.608 . C26H35N7O7 241.32 557.2597965 -0.9487 40 7 7 15 "InChI=1S/C26H35N7O7/c1-14(15-5-6-17-11-18(40-2)8-7-16(17)10-15)24(38)33-19(4-3-9-30-26(28)29)25(39)31-13-21(34)32-20(23(27)37)12-22(35)36/h5-8,10-11,14,19-20H,3-4,9,12-13H2,1-2H3,(H2,27,37)(H,31,39)(H,32,34)(H,33,38)(H,35,36)(H4,28,29,30)/t14-,19-,20-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(N)=O)ccc2c1 QIRKSNVSQDARFI-GKCIPKSASA-N . PDC_00392 XNRG - Ibuprofen conjugate Investigative . 645.806 . C31H51N9O6 266.98 645.3962304 -0.8347 46 8 7 22 "InChI=1S/C31H51N9O6/c1-19(2)15-21-9-7-10-22(16-21)20(3)29(45)36-13-6-4-5-12-26(42)40-24(17-25(32)41)30(46)38-18-27(43)39-23(28(33)44)11-8-14-37-31(34)35/h7,9-10,16,19-20,23-24H,4-6,8,11-15,17-18H2,1-3H3,(H2,32,41)(H2,33,44)(H,36,45)(H,38,46)(H,39,43)(H,40,42)(H4,34,35,37)/t20?,23-,24-/m0/s1" CC(C)Cc1cccc(C(C)C(=O)NCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c1 CC(C)Cc1cccc(C(C)C(=O)NCCCCCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(N)=O)c1 JFZYCFNRCLZWNQ-BMTNDILFSA-N . PDC_00393 Linear arginineglycineaspartic acid (RGD) - Ibuprofen conjugate 1 Investigative . 533.63 . C25H39N7O6 232.09 533.296182 -0.912 38 7 6 16 "InChI=1S/C25H39N7O6/c1-14(2)11-16-6-8-17(9-7-16)15(3)23(37)32-18(5-4-10-29-25(27)28)24(38)30-13-20(33)31-19(22(26)36)12-21(34)35/h6-9,14-15,18-19H,4-5,10-13H2,1-3H3,(H2,26,36)(H,30,38)(H,31,33)(H,32,37)(H,34,35)(H4,27,28,29)/t15?,18-,19-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)cc1 CC(C)Cc1ccc(C(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(N)=O)cc1 JFXQAMQPJKYMRN-IROOXBOJSA-N . PDC_00394 Linear asparagineglycinearginine (NGR) 1 - Naproxen conjugate 1 Investigative . 556.624 . C26H36N8O6 247.11 556.2757809 -1.548 40 7 7 15 "InChI=1S/C26H36N8O6/c1-14(15-5-6-17-11-18(40-2)8-7-16(17)10-15)24(38)34-20(12-21(27)35)25(39)32-13-22(36)33-19(23(28)37)4-3-9-31-26(29)30/h5-8,10-11,14,19-20H,3-4,9,12-13H2,1-2H3,(H2,27,35)(H2,28,37)(H,32,39)(H,33,36)(H,34,38)(H4,29,30,31)/t14-,19-,20-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(N)=O)ccc2c1 BKEQRXKKUMMKJZ-GKCIPKSASA-N . PDC_00395 Linear asparagineglycinearginine (NGR) 2 - Ibuprofen conjugate Investigative . 532.646 . C25H40N8O5 237.88 532.3121664 -1.5113 38 7 6 16 "InChI=1S/C25H40N8O5/c1-14(2)11-16-6-8-17(9-7-16)15(3)23(37)33-19(12-20(26)34)24(38)31-13-21(35)32-18(22(27)36)5-4-10-30-25(28)29/h6-9,14-15,18-19H,4-5,10-13H2,1-3H3,(H2,26,34)(H2,27,36)(H,31,38)(H,32,35)(H,33,37)(H4,28,29,30)/t15?,18-,19-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1 CC(C)Cc1ccc(C(C)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(N)=O)cc1 MYGGZGZFXADNQX-IROOXBOJSA-N . PDC_00396 Linear arginineglycineaspartic acid (RGD) - Naproxen conjugate 4 Investigative . 670.768 . C32H46N8O8 270.42 670.3438604 -0.2721 48 8 8 21 "InChI=1S/C32H46N8O8/c1-19(20-9-10-22-16-23(48-2)12-11-21(22)15-20)30(46)36-13-5-3-4-8-26(41)39-24(7-6-14-37-32(34)35)31(47)38-18-27(42)40-25(29(33)45)17-28(43)44/h9-12,15-16,19,24-25H,3-8,13-14,17-18H2,1-2H3,(H2,33,45)(H,36,46)(H,38,47)(H,39,41)(H,40,42)(H,43,44)(H4,34,35,37)/t19-,24-,25-/m0/s1" COc1ccc2cc([C@H](C)C(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)ccc2c1 COc1ccc2cc(C(C)C(=O)NCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(N)=O)ccc2c1 CBMWJDPSNNBBDW-LQGLAIQGSA-N . PDC_00397 Linear arginineglycineaspartic acid (RGD) - Ibuprofen conjugate 2 Investigative . 646.79 . C31H50N8O7 261.19 646.3802459 -0.2354 46 8 7 22 "InChI=1S/C31H50N8O7/c1-19(2)16-21-10-12-22(13-11-21)20(3)29(45)35-14-6-4-5-9-25(40)38-23(8-7-15-36-31(33)34)30(46)37-18-26(41)39-24(28(32)44)17-27(42)43/h10-13,19-20,23-24H,4-9,14-18H2,1-3H3,(H2,32,44)(H,35,45)(H,37,46)(H,38,40)(H,39,41)(H,42,43)(H4,33,34,36)/t20?,23-,24-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)cc1 CC(C)Cc1ccc(C(C)C(=O)NCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(N)=O)cc1 FGULABYUXQLHDB-BMTNDILFSA-N . PDC_00398 Linear asparagineglycinearginine (NGR) 1 - Naproxen conjugate 2 Investigative . 669.784 . C32H47N9O7 276.21 669.3598448 -0.8714 48 8 8 21 "InChI=1S/C32H47N9O7/c1-19(20-9-10-22-16-23(48-2)12-11-21(22)15-20)30(46)37-13-5-3-4-8-27(43)41-25(17-26(33)42)31(47)39-18-28(44)40-24(29(34)45)7-6-14-38-32(35)36/h9-12,15-16,19,24-25H,3-8,13-14,17-18H2,1-2H3,(H2,33,42)(H2,34,45)(H,37,46)(H,39,47)(H,40,44)(H,41,43)(H4,35,36,38)/t19-,24-,25-/m0/s1" COc1ccc2cc([C@@H](C)C(=O)NCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(N)=O)ccc2c1 COc1ccc2cc(C(C)C(=O)NCCCCCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(N)=O)ccc2c1 ZQSZZAJPKDTDLK-LQGLAIQGSA-N . PDC_00399 Lytic peptides 1 - Pteroic acid conjugate Investigative . 3177.898 . C155H226N40O29S2 1130.92 3175.688083 1.6312 226 39 42 99 "InChI=1S/C155H226N40O29S2/c1-85(2)72-113(128(161)200)185-140(211)116(75-88(7)8)190-147(218)126(90(11)12)193-145(216)120(84-225)191-138(209)108(46-26-32-67-160)178-131(202)104(42-22-28-63-156)180-139(210)115(74-87(5)6)186-135(206)106(44-24-30-65-158)177-134(205)110(48-34-69-168-151(162)163)182-142(213)118(77-92-38-18-14-19-39-92)189-143(214)119(78-93-40-20-15-21-41-93)188-136(207)107(45-25-31-66-159)176-132(203)105(43-23-29-64-157)181-141(212)117(76-91-36-16-13-17-37-91)187-137(208)111(49-35-70-169-152(164)165)179-133(204)109(47-27-33-68-167-123(198)62-71-170-154(226)174-96-54-57-101-100(79-96)150(222)224-155(101)102-58-55-98(196)80-121(102)223-122-81-99(197)56-59-103(122)155)183-146(217)125(89(9)10)192-144(215)114(73-86(3)4)175-124(199)61-60-112(149(220)221)184-130(201)94-50-52-95(53-51-94)171-82-97-83-172-129-127(173-97)148(219)195-153(166)194-129/h13-21,36-41,50-59,79-81,83,85-90,104-120,125-126,171,196-197,225H,22-35,42-49,60-78,82,84,156-160H2,1-12H3,(H2,161,200)(H,167,198)(H,175,199)(H,176,203)(H,177,205)(H,178,202)(H,179,204)(H,180,210)(H,181,212)(H,182,213)(H,183,217)(H,184,201)(H,185,211)(H,186,206)(H,187,208)(H,188,207)(H,189,214)(H,190,218)(H,191,209)(H,192,215)(H,193,216)(H,220,221)(H4,162,163,168)(H4,164,165,169)(H2,170,174,226)(H3,166,172,194,195,219)/t104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,125-,126-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O)C(C)C)C(C)C)C(N)=O CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O)C(C)C)C(C)C)C(N)=O HRKLUQAULKOFAZ-KPAWKZSXSA-N . PDC_00400 Lytic peptides 2 - Pteroic acid conjugate Investigative . 2885.515 . C131H210N50O23S 1248.07 2883.652064 -7.49592 205 45 36 94 "InChI=1S/C131H210N50O23S/c1-68(2)58-89(101(132)183)171-113(194)92(61-71(7)8)176-120(201)99(73(11)12)179-118(199)96(67-205)177-111(192)86(42-28-56-156-129(145)146)165-104(185)80(36-22-50-150-123(133)134)166-112(193)91(60-70(5)6)172-108(189)83(39-25-53-153-126(139)140)162-105(186)82(38-24-52-152-125(137)138)168-115(196)94(63-75-32-18-14-19-33-75)175-116(197)95(64-76-34-20-15-21-35-76)174-110(191)84(40-26-54-154-127(141)142)163-106(187)81(37-23-51-151-124(135)136)167-114(195)93(62-74-30-16-13-17-31-74)173-109(190)85(41-27-55-155-128(143)144)164-107(188)87(43-29-57-157-130(147)148)169-119(200)98(72(9)10)178-117(198)90(59-69(3)4)161-97(182)49-48-88(122(203)204)170-103(184)77-44-46-78(47-45-77)158-65-79-66-159-102-100(160-79)121(202)181-131(149)180-102/h13-21,30-35,44-47,66,68-73,80-96,98-99,158,205H,22-29,36-43,48-65,67H2,1-12H3,(H2,132,183)(H,161,182)(H,162,186)(H,163,187)(H,164,188)(H,165,185)(H,166,193)(H,167,195)(H,168,196)(H,169,200)(H,170,184)(H,171,194)(H,172,189)(H,173,190)(H,174,191)(H,175,197)(H,176,201)(H,177,192)(H,178,198)(H,179,199)(H,203,204)(H4,133,134,150)(H4,135,136,151)(H4,137,138,152)(H4,139,140,153)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H3,149,159,180,181,202)/t80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,98-,99-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O)C(C)C)C(C)C)C(N)=O CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O)C(C)C)C(C)C)C(N)=O FPFXCROJIUKDNF-DXBFVHEYSA-N . PDC_00401 Lytic peptides 3 - Pteroic acid conjugate Investigative . 2717.431 . C131H210N38O23S 1027.79 2715.615176 -1.8822 193 35 36 94 "InChI=1S/C131H210N38O23S/c1-74(2)64-95(107(138)171)159-119(182)98(67-77(7)8)164-126(189)105(79(11)12)167-124(187)102(73-193)165-117(180)90(46-26-32-60-136)152-110(173)86(42-22-28-56-132)154-118(181)97(66-76(5)6)160-114(177)88(44-24-30-58-134)151-113(176)92(48-34-62-144-129(139)140)156-121(184)100(69-81-38-18-14-19-39-81)163-122(185)101(70-82-40-20-15-21-41-82)162-115(178)89(45-25-31-59-135)150-111(174)87(43-23-29-57-133)155-120(183)99(68-80-36-16-13-17-37-80)161-116(179)93(49-35-63-145-130(141)142)153-112(175)91(47-27-33-61-137)157-125(188)104(78(9)10)166-123(186)96(65-75(3)4)149-103(170)55-54-94(128(191)192)158-109(172)83-50-52-84(53-51-83)146-71-85-72-147-108-106(148-85)127(190)169-131(143)168-108/h13-21,36-41,50-53,72,74-79,86-102,104-105,146,193H,22-35,42-49,54-71,73,132-137H2,1-12H3,(H2,138,171)(H,149,170)(H,150,174)(H,151,176)(H,152,173)(H,153,175)(H,154,181)(H,155,183)(H,156,184)(H,157,188)(H,158,172)(H,159,182)(H,160,177)(H,161,179)(H,162,178)(H,163,185)(H,164,189)(H,165,180)(H,166,186)(H,167,187)(H,191,192)(H4,139,140,144)(H4,141,142,145)(H3,143,147,168,169,190)/t86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,104-,105-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O)C(C)C)C(C)C)C(N)=O CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O)C(C)C)C(C)C)C(N)=O OLRPCJONKHWFKX-POAZNQHYSA-N . PDC_00402 Lytic peptides 4 - Pteroic acid conjugate Investigative . 2885.515 . C131H210N50O23S 1248.07 2883.652064 -7.49592 205 45 36 94 "InChI=1S/C131H210N50O23S/c1-68(2)58-89(101(132)184)170-114(196)91(60-70(5)6)176-121(203)99(73(11)12)179-119(201)96(67-205)177-111(193)86(42-28-56-156-129(145)146)165-104(186)80(36-22-50-150-123(133)134)166-113(195)90(59-69(3)4)171-108(190)83(39-25-53-153-126(139)140)162-105(187)82(38-24-52-152-125(137)138)168-116(198)94(63-75-32-18-14-19-33-75)175-117(199)95(64-76-34-20-15-21-35-76)174-110(192)84(40-26-54-154-127(141)142)163-106(188)81(37-23-51-151-124(135)136)167-115(197)93(62-74-30-16-13-17-31-74)173-109(191)85(41-27-55-155-128(143)144)164-107(189)87(43-29-57-157-130(147)148)169-120(202)98(72(9)10)178-118(200)92(61-71(7)8)172-112(194)88(48-49-97(182)183)161-103(185)77-44-46-78(47-45-77)158-65-79-66-159-102-100(160-79)122(204)181-131(149)180-102/h13-21,30-35,44-47,66,68-73,80-96,98-99,158,205H,22-29,36-43,48-65,67H2,1-12H3,(H2,132,184)(H,161,185)(H,162,187)(H,163,188)(H,164,189)(H,165,186)(H,166,195)(H,167,197)(H,168,198)(H,169,202)(H,170,196)(H,171,190)(H,172,194)(H,173,191)(H,174,192)(H,175,199)(H,176,203)(H,177,193)(H,178,200)(H,179,201)(H,182,183)(H4,133,134,150)(H4,135,136,151)(H4,137,138,152)(H4,139,140,153)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H3,149,159,180,181,204)/t80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,98-,99-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(C)C)C(C)C)C(N)=O CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(C)C)C(C)C)C(N)=O VOBVMROICIFTLC-DXBFVHEYSA-N . PDC_00403 Lytic peptides 5 - Fluorescein conjugate Investigative . 2754.509 . C136H209N33O24S2 951.86 2752.558967 1.5895 195 34 34 89 "InChI=1S/C136H209N33O24S2/c1-77(2)66-93(142)115(174)168-112(81(9)10)130(189)160-99(47-27-33-62-148-111(172)56-65-151-135(195)152-86-50-53-90-89(73-86)132(191)193-136(90)91-54-51-87(170)74-109(91)192-110-75-88(171)52-55-92(110)136)118(177)156-101(49-35-64-150-134(146)147)122(181)163-105(70-83-36-16-13-17-37-83)126(185)158-95(43-23-29-58-138)117(176)153-97(45-25-31-60-140)121(180)164-107(72-85-40-20-15-21-41-85)128(187)165-106(71-84-38-18-14-19-39-84)127(186)159-100(48-34-63-149-133(144)145)119(178)154-96(44-24-30-59-139)120(179)162-103(68-79(5)6)124(183)157-94(42-22-28-57-137)116(175)155-98(46-26-32-61-141)123(182)167-108(76-194)129(188)169-113(82(11)12)131(190)166-104(69-80(7)8)125(184)161-102(114(143)173)67-78(3)4/h13-21,36-41,50-55,73-75,77-82,93-108,112-113,170-171,194H,22-35,42-49,56-72,76,137-142H2,1-12H3,(H2,143,173)(H,148,172)(H,153,176)(H,154,178)(H,155,175)(H,156,177)(H,157,183)(H,158,185)(H,159,186)(H,160,189)(H,161,184)(H,162,179)(H,163,181)(H,164,180)(H,165,187)(H,166,190)(H,167,182)(H,168,174)(H,169,188)(H4,144,145,149)(H4,146,147,150)(H2,151,152,195)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,112-,113-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(N)=O CC(C)CC(N)C(=O)NC(C(=O)NC(CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O)C(C)C)C(C)C OZFMJRHSMZSAHG-FTCHNQLHSA-N . PDC_00404 Lytic peptides 6 - Paclitaxel conjugate Investigative . 3509.246 . C169H255N45O35S 1338.75 3506.927796 -3.16546 250 40 45 103 "InChI=1S/C169H255N45O35S/c1-90(2)78-105(170)138(223)211-128(94(9)10)153(238)203-113(67-47-76-195-165(186)187)142(227)198-111(65-45-74-193-163(182)183)144(229)206-117(82-99-48-26-19-27-49-99)149(234)201-107(61-41-70-189-159(174)175)141(226)197-110(64-44-73-192-162(180)181)145(230)207-119(84-101-52-30-21-31-53-101)151(236)208-118(83-100-50-28-20-29-51-100)150(235)202-108(62-42-71-190-160(176)177)140(225)196-109(63-43-72-191-161(178)179)143(228)205-115(80-92(5)6)147(232)200-106(60-40-69-188-158(172)173)139(224)199-112(66-46-75-194-164(184)185)146(231)210-120(152(237)212-129(95(11)12)154(239)209-116(81-93(7)8)148(233)204-114(136(171)221)79-91(3)4)88-250-122-85-125(218)214(155(122)240)77-39-25-38-68-126(219)247-132(130(102-54-32-22-33-55-102)213-137(222)103-56-34-23-35-57-103)157(242)246-121-87-169(243)135(248-156(241)104-58-36-24-37-59-104)133-167(18,123(217)86-124-168(133,89-244-124)249-98(15)216)134(220)131(245-97(14)215)127(96(121)13)166(169,16)17/h19-24,26-37,48-59,90-95,105-124,128-133,135,217,243H,25,38-47,60-89,170H2,1-18H3,(H2,171,221)(H,196,225)(H,197,226)(H,198,227)(H,199,224)(H,200,232)(H,201,234)(H,202,235)(H,203,238)(H,204,233)(H,205,228)(H,206,229)(H,207,230)(H,208,236)(H,209,239)(H,210,231)(H,211,223)(H,212,237)(H,213,222)(H4,172,173,188)(H4,174,175,189)(H4,176,177,190)(H4,178,179,191)(H4,180,181,192)(H4,182,183,193)(H4,184,185,194)(H4,186,187,195)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122?,123-,124+,128-,129-,130-,131+,132+,133-,135-,167+,168-,169+/m0/s1" CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN4C(=O)CC(SC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCCCCN3C(=O)CC(SCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc4ccccc4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc4ccccc4)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O)C(C)C)C3=O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C WXHIBHYFXIKVDU-SUEZSGFHSA-N . PDC_00405 Lytic peptides 5 - Paclitaxel conjugate Investigative . 3341.162 . C169H255N33O35S 1113.47 3338.890908 2.8676 238 32 45 103 "InChI=1S/C169H255N33O35S/c1-96(2)84-111(176)144(211)199-134(100(9)10)159(226)191-117(71-44-50-80-175)147(214)187-119(73-53-82-183-165(180)181)151(218)194-123(88-105-54-26-19-27-55-105)155(222)189-113(67-40-46-76-171)146(213)184-115(69-42-48-78-173)150(217)195-125(90-107-58-30-21-31-59-107)157(224)196-124(89-106-56-28-20-29-57-106)156(223)190-118(72-52-81-182-164(178)179)148(215)185-114(68-41-47-77-172)149(216)193-121(86-98(5)6)153(220)188-112(66-39-45-75-170)145(212)186-116(70-43-49-79-174)152(219)198-126(158(225)200-135(101(11)12)160(227)197-122(87-99(7)8)154(221)192-120(142(177)209)85-97(3)4)94-238-128-91-131(206)202(161(128)228)83-51-25-38-74-132(207)235-138(136(108-60-32-22-33-61-108)201-143(210)109-62-34-23-35-63-109)163(230)234-127-93-169(231)141(236-162(229)110-64-36-24-37-65-110)139-167(18,129(205)92-130-168(139,95-232-130)237-104(15)204)140(208)137(233-103(14)203)133(102(127)13)166(169,16)17/h19-24,26-37,54-65,96-101,111-130,134-139,141,205,231H,25,38-53,66-95,170-176H2,1-18H3,(H2,177,209)(H,184,213)(H,185,215)(H,186,212)(H,187,214)(H,188,220)(H,189,222)(H,190,223)(H,191,226)(H,192,221)(H,193,216)(H,194,218)(H,195,217)(H,196,224)(H,197,227)(H,198,219)(H,199,211)(H,200,225)(H,201,210)(H4,178,179,182)(H4,180,181,183)/t111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128?,129-,130+,134-,135-,136-,137+,138+,139-,141-,167+,168-,169+/m0/s1" CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN4C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCCCCN3C(=O)CC(SCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc4ccccc4)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O)C(C)C)C3=O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C SRJBVKIPLNZGJH-SNDVFEAWSA-N . PDC_00406 Dipeptide 1 - Curcumin conjugate 1 Investigative . 638.714 . C34H42N2O10 180.72 638.2839455 4.2821 46 5 9 17 "InChI=1S/C34H42N2O10/c1-7-21(4)32(34(42)43)36-33(41)31(20(2)3)35-30(40)19-46-27-15-11-23(17-29(27)45-6)9-13-25(38)18-24(37)12-8-22-10-14-26(39)28(16-22)44-5/h8-18,20-21,31-32,38-39H,7,19H2,1-6H3,(H,35,40)(H,36,41)(H,42,43)/b12-8+,13-9+,25-18-/t21-,31-,32-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C)C(=O)O SWZRDEXMVMGJML-DXRWMRPLSA-N . PDC_00408 Dipeptide 3 - Curcumin conjugate 1 Investigative . 568.579 . C29H32N2O10 180.72 568.2056952 2.6198 41 5 9 14 "InChI=1S/C29H32N2O10/c1-17(28(36)31-18(2)29(37)38)30-27(35)16-41-24-12-8-20(14-26(24)40-4)6-10-22(33)15-21(32)9-5-19-7-11-23(34)25(13-19)39-3/h5-15,17-18,33-34H,16H2,1-4H3,(H,30,35)(H,31,36)(H,37,38)/b9-5+,10-6+,22-15-/t17-,18-/m0/s1" COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)c(OC)c2)ccc1O COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)NC(C)C(=O)NC(C)C(=O)O)c(OC)c2)ccc1O ORLQRYQBZUCSJG-YSWLASSCSA-N . PDC_00409 Dipeptide 4 - Curcumin conjugate 1 Investigative . 596.633 . C31H36N2O10 180.72 596.2369954 3.2559 43 5 9 15 "InChI=1S/C31H36N2O10/c1-18(2)29(30(38)32-19(3)31(39)40)33-28(37)17-43-25-13-9-21(15-27(25)42-5)7-11-23(35)16-22(34)10-6-20-8-12-24(36)26(14-20)41-4/h6-16,18-19,29,35-36H,17H2,1-5H3,(H,32,38)(H,33,37)(H,39,40)/b10-6+,11-7+,23-16-/t19-,29-/m0/s1" COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)c(OC)c2)ccc1O COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)NC(C(=O)NC(C)C(=O)O)C(C)C)c(OC)c2)ccc1O DICPQPXIAFLJHW-IPOAGSSQSA-N . PDC_00410 Dipeptide 5 - Curcumin conjugate 1 Investigative . 582.606 . C30H34N2O10 180.72 582.2213453 2.8674 42 5 9 15 "InChI=1S/C30H34N2O10/c1-18(2)29(30(39)31-16-28(37)38)32-27(36)17-42-24-12-8-20(14-26(24)41-4)6-10-22(34)15-21(33)9-5-19-7-11-23(35)25(13-19)40-3/h5-15,18,29,34-35H,16-17H2,1-4H3,(H,31,39)(H,32,36)(H,37,38)/b9-5+,10-6+,22-15-/t29-/m0/s1" COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)c(OC)c2)ccc1O COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)NC(C(=O)NCC(=O)O)C(C)C)c(OC)c2)ccc1O UWQYKWDPYPIGMA-DXNLHTDESA-N . PDC_00411 Dipeptide 6 - Curcumin conjugate 1 Investigative . 638.714 . C34H42N2O10 180.72 638.2839455 4.2821 46 5 9 17 "InChI=1S/C34H42N2O10/c1-7-21(4)32(33(41)36-31(20(2)3)34(42)43)35-30(40)19-46-27-15-11-23(17-29(27)45-6)9-13-25(38)18-24(37)12-8-22-10-14-26(39)28(16-22)44-5/h8-18,20-21,31-32,38-39H,7,19H2,1-6H3,(H,35,40)(H,36,41)(H,42,43)/b12-8+,13-9+,25-18-/t21-,31-,32-/m0/s1" CC[C@H](C)[C@H](NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(=O)N[C@H](C(=O)O)C(C)C CCC(C)C(NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(=O)NC(C(=O)O)C(C)C VHBOFKDADHBNGR-DXRWMRPLSA-N . PDC_00412 Dipeptide 7 - Curcumin conjugate 1 Investigative . 672.731 . C37H40N2O10 180.72 672.2682955 4.4787 49 5 9 17 "InChI=1S/C37H40N2O10/c1-23(2)35(37(45)46)39-36(44)29(18-24-8-6-5-7-9-24)38-34(43)22-49-31-17-13-26(20-33(31)48-4)11-15-28(41)21-27(40)14-10-25-12-16-30(42)32(19-25)47-3/h5-17,19-21,23,29,35,41-42H,18,22H2,1-4H3,(H,38,43)(H,39,44)(H,45,46)/b14-10+,15-11+,28-21-/t29-,35-/m0/s1" COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)C(C)C)c(OC)c2)ccc1O COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)NC(Cc3ccccc3)C(=O)NC(C(=O)O)C(C)C)c(OC)c2)ccc1O JMVQARZRHMEYLC-CZNUGJGMSA-N . PDC_00413 Dipeptide 8 - Curcumin conjugate 1 Investigative . 582.606 . C30H34N2O10 180.72 582.2213453 2.8674 42 5 9 15 "InChI=1S/C30H34N2O10/c1-18(2)29(30(38)39)32-27(36)16-31-28(37)17-42-24-12-8-20(14-26(24)41-4)6-10-22(34)15-21(33)9-5-19-7-11-23(35)25(13-19)40-3/h5-15,18,29,34-35H,16-17H2,1-4H3,(H,31,37)(H,32,36)(H,38,39)/b9-5+,10-6+,22-15-/t29-/m0/s1" COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(OC)c2)ccc1O COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)c(OC)c2)ccc1O ZRUODRFHAARMFH-DXNLHTDESA-N . PDC_00414 Dipeptide 9 - Curcumin conjugate 1 Investigative . 596.633 . C31H36N2O10 180.72 596.2369954 3.2559 43 5 9 15 "InChI=1S/C31H36N2O10/c1-18(2)29(31(39)40)33-30(38)19(3)32-28(37)17-43-25-13-9-21(15-27(25)42-5)7-11-23(35)16-22(34)10-6-20-8-12-24(36)26(14-20)41-4/h6-16,18-19,29,35-36H,17H2,1-5H3,(H,32,37)(H,33,38)(H,39,40)/b10-6+,11-7+,23-16-/t19-,29-/m0/s1" COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)c(OC)c2)ccc1O COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)NC(C)C(=O)NC(C(=O)O)C(C)C)c(OC)c2)ccc1O XMFINFNJUYQDKQ-IPOAGSSQSA-N . PDC_00415 Dipeptide 10 - Curcumin conjugate 1 Investigative . 624.687 . C33H40N2O10 180.72 624.2682955 3.892 45 5 9 16 "InChI=1S/C33H40N2O10/c1-19(2)30(32(40)35-31(20(3)4)33(41)42)34-29(39)18-45-26-14-10-22(16-28(26)44-6)8-12-24(37)17-23(36)11-7-21-9-13-25(38)27(15-21)43-5/h7-17,19-20,30-31,37-38H,18H2,1-6H3,(H,34,39)(H,35,40)(H,41,42)/b11-7+,12-8+,24-17-/t30-,31-/m0/s1" COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)c(OC)c2)ccc1O COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)c(OC)c2)ccc1O DREBKWQLZYVZQY-QIHBNDKPSA-N . PDC_00416 Dipeptide 1 - Curcumin conjugate 2 Investigative . 652.741 . C35H44N2O10 169.72 652.2995956 4.3705 47 4 10 17 "InChI=1S/C35H44N2O10/c1-8-22(4)33(35(43)46-7)37-34(42)32(21(2)3)36-31(41)20-47-28-16-12-24(18-30(28)45-6)10-14-26(39)19-25(38)13-9-23-11-15-27(40)29(17-23)44-5/h9-19,21-22,32-33,39-40H,8,20H2,1-7H3,(H,36,41)(H,37,42)/b13-9+,14-10+,26-19-/t22-,32-,33-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C)C(=O)OC CCC(C)C(NC(=O)C(NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C)C(=O)OC MZNUENGVMPSNDN-DCYUKACWSA-N . PDC_00417 Dipeptide 2 - Curcumin conjugate Investigative . 686.758 . C38H42N2O10 169.72 686.2839455 4.5671 50 4 10 17 "InChI=1S/C38H42N2O10/c1-24(2)36(37(45)39-30(38(46)49-5)19-25-9-7-6-8-10-25)40-35(44)23-50-32-18-14-27(21-34(32)48-4)12-16-29(42)22-28(41)15-11-26-13-17-31(43)33(20-26)47-3/h6-18,20-22,24,30,36,42-43H,19,23H2,1-5H3,(H,39,45)(H,40,44)/b15-11+,16-12+,29-22-/t30-,36-/m0/s1" COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C COC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C AMKSHGYDIJONIW-HPAIXSGSSA-N . PDC_00418 Dipeptide 3 - Curcumin conjugate 2 Investigative . 582.606 . C30H34N2O10 169.72 582.2213453 2.7082 42 4 10 14 "InChI=1S/C30H34N2O10/c1-18(29(37)32-19(2)30(38)41-5)31-28(36)17-42-25-13-9-21(15-27(25)40-4)7-11-23(34)16-22(33)10-6-20-8-12-24(35)26(14-20)39-3/h6-16,18-19,34-35H,17H2,1-5H3,(H,31,36)(H,32,37)/b10-6+,11-7+,23-16-/t18-,19-/m0/s1" COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC COC(=O)C(C)NC(=O)C(C)NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC KYUYTDJTAJOOPJ-YCANRQAFSA-N . PDC_00419 Dipeptide 4 - Curcumin conjugate 2 Investigative . 610.66 . C32H38N2O10 169.72 610.2526454 3.3443 44 4 10 15 "InChI=1S/C32H38N2O10/c1-19(2)30(31(39)33-20(3)32(40)43-6)34-29(38)18-44-26-14-10-22(16-28(26)42-5)8-12-24(36)17-23(35)11-7-21-9-13-25(37)27(15-21)41-4/h7-17,19-20,30,36-37H,18H2,1-6H3,(H,33,39)(H,34,38)/b11-7+,12-8+,24-17-/t20-,30-/m0/s1" COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C COC(=O)C(C)NC(=O)C(NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C GIBFKDIWMKJIJP-DHIIGTBWSA-N . PDC_00420 Dipeptide 5 - Curcumin conjugate 2 Investigative . 596.633 . C31H36N2O10 169.72 596.2369954 2.9558 43 4 10 15 "InChI=1S/C31H36N2O10/c1-19(2)30(31(39)32-17-29(38)42-5)33-28(37)18-43-25-13-9-21(15-27(25)41-4)7-11-23(35)16-22(34)10-6-20-8-12-24(36)26(14-20)40-3/h6-16,19,30,35-36H,17-18H2,1-5H3,(H,32,39)(H,33,37)/b10-6+,11-7+,23-16-/t30-/m0/s1" COC(=O)CNC(=O)[C@@H](NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C COC(=O)CNC(=O)C(NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C MRGVYLLXZFJECG-CHGRLOMQSA-N . PDC_00421 Dipeptide 6 - Curcumin conjugate 2 Investigative . 652.741 . C35H44N2O10 169.72 652.2995956 4.3705 47 4 10 17 "InChI=1S/C35H44N2O10/c1-8-22(4)33(34(42)37-32(21(2)3)35(43)46-7)36-31(41)20-47-28-16-12-24(18-30(28)45-6)10-14-26(39)19-25(38)13-9-23-11-15-27(40)29(17-23)44-5/h9-19,21-22,32-33,39-40H,8,20H2,1-7H3,(H,36,41)(H,37,42)/b13-9+,14-10+,26-19-/t22-,32-,33-/m0/s1" CC[C@H](C)[C@H](NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(=O)N[C@H](C(=O)OC)C(C)C CCC(C)C(NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(=O)NC(C(=O)OC)C(C)C AMWFZIIKMSANKT-DCYUKACWSA-N . PDC_00422 Dipeptide 7 - Curcumin conjugate Investigative . 686.758 . C38H42N2O10 169.72 686.2839455 4.5671 50 4 10 17 "InChI=1S/C38H42N2O10/c1-24(2)36(38(46)49-5)40-37(45)30(19-25-9-7-6-8-10-25)39-35(44)23-50-32-18-14-27(21-34(32)48-4)12-16-29(42)22-28(41)15-11-26-13-17-31(43)33(20-26)47-3/h6-18,20-22,24,30,36,42-43H,19,23H2,1-5H3,(H,39,44)(H,40,45)/b15-11+,16-12+,29-22-/t30-,36-/m0/s1" COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C COC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C WCMWBZODYLCBEE-HPAIXSGSSA-N . PDC_00423 Dipeptide 8 - Curcumin conjugate 2 Investigative . 596.633 . C31H36N2O10 169.72 596.2369954 2.9558 43 4 10 15 "InChI=1S/C31H36N2O10/c1-19(2)30(31(39)42-5)33-28(37)17-32-29(38)18-43-25-13-9-21(15-27(25)41-4)7-11-23(35)16-22(34)10-6-20-8-12-24(36)26(14-20)40-3/h6-16,19,30,35-36H,17-18H2,1-5H3,(H,32,38)(H,33,37)/b10-6+,11-7+,23-16-/t30-/m0/s1" COC(=O)[C@@H](NC(=O)CNC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C COC(=O)C(NC(=O)CNC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C HADQWPLKZVEMQO-CHGRLOMQSA-N . PDC_00424 Dipeptide 9 - Curcumin conjugate Investigative . 610.66 . C32H38N2O10 169.72 610.2526454 3.3443 44 4 10 15 "InChI=1S/C32H38N2O10/c1-19(2)30(32(40)43-6)34-31(39)20(3)33-29(38)18-44-26-14-10-22(16-28(26)42-5)8-12-24(36)17-23(35)11-7-21-9-13-25(37)27(15-21)41-4/h7-17,19-20,30,36-37H,18H2,1-6H3,(H,33,38)(H,34,39)/b11-7+,12-8+,24-17-/t20-,30-/m0/s1" COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C COC(=O)C(NC(=O)C(C)NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C XUQVWPBKMVZJCC-DHIIGTBWSA-N . PDC_00425 Dipeptide 10 - Curcumin conjugate 2 Investigative . 638.714 . C34H42N2O10 169.72 638.2839455 3.9804 46 4 10 16 "InChI=1S/C34H42N2O10/c1-20(2)31(33(41)36-32(21(3)4)34(42)45-7)35-30(40)19-46-27-15-11-23(17-29(27)44-6)9-13-25(38)18-24(37)12-8-22-10-14-26(39)28(16-22)43-5/h8-18,20-21,31-32,38-39H,19H2,1-7H3,(H,35,40)(H,36,41)/b12-8+,13-9+,25-18-/t31-,32-/m0/s1" COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC)C(C)C)C(C)C COC(=O)C(NC(=O)C(NC(=O)COc1ccc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC)C(C)C)C(C)C RBHVDPPWEQUNQV-IFNGYUIZSA-N . PDC_00426 Tripeptide 1 - N-(4-Hydroxyphenyl)-N-methylethenesulfonamide conjugate 1 Investigative . 1140.456 . C57H89N9O13S 253.6 1139.630055 4.5822 80 3 16 34 "InChI=1S/C57H89N9O13S/c1-15-39(7)52(47(75-13)33-48(67)66-28-20-23-46(66)54(76-14)40(8)55(70)58-41(9)53(69)42-21-18-17-19-22-42)63(11)57(72)50(37(3)4)59-56(71)51(38(5)6)62(10)49(68)36-78-32-31-77-30-29-65-34-43(60-61-65)35-79-45-26-24-44(25-27-45)64(12)80(73,74)16-2/h16-19,21-22,24-27,34,37-41,46-47,50-54,69H,2,15,20,23,28-33,35-36H2,1,3-14H3,(H,58,70)(H,59,71)/t39-,40+,41+,46-,47+,50-,51-,52-,53+,54+/m0/s1" C=CS(=O)(=O)N(C)c1ccc(OCc2cn(CCOCCOCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)nn2)cc1 C=CS(=O)(=O)N(C)c1ccc(OCc2cn(CCOCCOCC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N3CCCC3C(OC)C(C)C(=O)NC(C)C(O)c3ccccc3)OC)C(C)C)C(C)C)nn2)cc1 IMECIPHRRXYMMD-OAOQBLPOSA-N . PDC_00427 Tripeptide 1 - N-(4-Hydroxyphenyl)-N-methylethenesulfonamide conjugate 2 Investigative . 1122.485 . C58H91N9O11S 235.14 1121.655876 6.4995 79 3 14 33 "InChI=1S/C58H91N9O11S/c1-15-40(7)53(48(76-13)35-50(69)67-34-24-27-47(67)55(77-14)41(8)56(71)59-42(9)54(70)43-25-20-19-21-26-43)64(11)58(73)51(38(3)4)60-57(72)52(39(5)6)63(10)49(68)28-22-17-18-23-33-66-36-44(61-62-66)37-78-46-31-29-45(30-32-46)65(12)79(74,75)16-2/h16,19-21,25-26,29-32,36,38-42,47-48,51-55,70H,2,15,17-18,22-24,27-28,33-35,37H2,1,3-14H3,(H,59,71)(H,60,72)/t40-,41+,42+,47-,48+,51-,52-,53-,54+,55+/m0/s1" C=CS(=O)(=O)N(C)c1ccc(OCc2cn(CCCCCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)nn2)cc1 C=CS(=O)(=O)N(C)c1ccc(OCc2cn(CCCCCCC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N3CCCC3C(OC)C(C)C(=O)NC(C)C(O)c3ccccc3)OC)C(C)C)C(C)C)nn2)cc1 YEMAINFEWHAGFT-PEWLHXCKSA-N . PDC_00428 Model peptide 1 - N-(4-Hydroxyphenyl)-N-methylethenesulfonamide conjugate Investigative . 2125.492 . C95H137N25O25S3 781.77 2123.937958 -3.17553 148 25 32 70 "InChI=1S/C95H137N25O25S3/c1-55(2)43-66(97)82(127)110-73(44-57-15-8-7-9-16-57)87(132)108-71(33-40-146-6)85(130)114-77(51-121)91(136)115-78(53-147-41-42-148(141,142)119(4)62-23-27-64(28-24-62)145-52-61-50-120(118-117-61)36-37-144-39-38-143-5)92(137)106-69(20-14-35-102-95(99)100)86(131)116-81(56(3)122)93(138)113-75(46-59-48-103-67-18-11-10-17-65(59)67)89(134)105-68(19-12-13-34-96)83(128)112-76(47-60-49-101-54-104-60)90(135)111-74(45-58-21-25-63(123)26-22-58)88(133)107-70(30-32-80(125)126)84(129)109-72(94(139)140)29-31-79(98)124/h7-11,15-18,21-28,48-50,54-56,66,68-78,81,103,121-123H,12-14,19-20,29-47,51-53,96-97H2,1-6H3,(H2,98,124)(H,101,104)(H,105,134)(H,106,137)(H,107,133)(H,108,132)(H,109,129)(H,110,127)(H,111,135)(H,112,128)(H,113,138)(H,114,130)(H,115,136)(H,116,131)(H,125,126)(H,139,140)(H4,99,100,102)" COCCOCCn1cc(COc2ccc(N(C)S(=O)(=O)CCSCC(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(Cc3ccccc3)NC(=O)C(N)CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(CCCCN)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O)cc2)nn1 COCCOCCn1cc(COc2ccc(N(C)S(=O)(=O)CCSCC(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(Cc3ccccc3)NC(=O)C(N)CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(CCCCN)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O)cc2)nn1 SWWGICBRHPFVIN-UHFFFAOYSA-N . PDC_00429 Tripeptide 1 - 2-[2-(2-Azidoethoxy)ethoxy]acetic acid conjugate 1 Investigative . 889.149 . C45H76N8O10 218.53 888.5684406 3.94378 63 3 11 28 "InChI=1S/C45H76N8O10/c1-13-30(6)40(52(10)45(59)38(28(2)3)49-44(58)39(29(4)5)51(9)37(55)27-63-25-24-62-23-21-47-50-46)35(60-11)26-36(54)53-22-17-20-34(53)42(61-12)31(7)43(57)48-32(8)41(56)33-18-15-14-16-19-33/h14-16,18-19,28-32,34-35,38-42,56H,13,17,20-27H2,1-12H3,(H,48,57)(H,49,58)/t30-,31+,32+,34-,35+,38-,39-,40-,41+,42+/m0/s1" CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)COCCOCC[N-][N+]#N)C(C)C CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)COCCOCC[N-][N+]#N)C(C)C NWDWTKGVVDOPFC-YZIJCGCSSA-N . PDC_00430 Tripeptide 1 - 2-[2-(2-Azidoethoxy)ethoxy]acetic acid conjugate 2 Investigative . 871.178 . C46H78N8O8 200.07 870.5942615 5.86108 62 3 9 27 "InChI=1S/C46H78N8O8/c1-13-31(6)41(53(10)46(60)39(29(2)3)50-45(59)40(30(4)5)52(9)37(55)25-19-14-15-20-26-48-51-47)36(61-11)28-38(56)54-27-21-24-35(54)43(62-12)32(7)44(58)49-33(8)42(57)34-22-17-16-18-23-34/h16-18,22-23,29-33,35-36,39-43,57H,13-15,19-21,24-28H2,1-12H3,(H,49,58)(H,50,59)/t31-,32+,33+,35-,36+,39-,40-,41-,42+,43+/m0/s1" CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCC[N-][N+]#N)C(C)C CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)CCCCCC[N-][N+]#N)C(C)C RHEFRGHOMHOVAQ-RKLRMWCISA-N . PDC_00431 Model peptide 1 - Camptothecin conjugate Investigative . 2496.844 . C116H150N28O29S3 882.4 2495.028564 -1.5077 176 25 38 72 "InChI=1S/C116H150N28O29S3/c1-7-116(78-54-93-99-70(51-68-20-11-13-22-80(68)127-99)57-144(93)112(165)77(78)61-172-114(116)168)173-97(152)39-37-95(149)123-43-44-143-58-72(140-141-143)60-171-75-32-28-73(29-33-75)142(5)176(169,170)47-46-175-62-92(138-109(162)91(59-145)137-103(156)85(40-45-174-6)131-105(158)87(49-66-18-9-8-10-19-66)133-100(153)79(118)48-64(2)3)110(163)129-83(25-17-42-124-115(120)121)104(157)139-98(65(4)146)111(164)136-89(52-69-55-125-81-23-14-12-21-76(69)81)107(160)128-82(24-15-16-41-117)101(154)135-90(53-71-56-122-63-126-71)108(161)134-88(50-67-26-30-74(147)31-27-67)106(159)130-84(35-38-96(150)151)102(155)132-86(113(166)167)34-36-94(119)148/h8-14,18-23,26-33,51,54-56,58,63-65,79,82-92,98,125,145-147H,7,15-17,24-25,34-50,52-53,57,59-62,117-118H2,1-6H3,(H2,119,148)(H,122,126)(H,123,149)(H,128,160)(H,129,163)(H,130,159)(H,131,158)(H,132,155)(H,133,153)(H,134,161)(H,135,154)(H,136,164)(H,137,156)(H,138,162)(H,139,157)(H,150,151)(H,166,167)(H4,120,121,124)/t65-,79+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,98+,116+/m1/s1" CC[C@@]1(OC(=O)CCC(=O)NCCn2cc(COc3ccc(N(C)S(=O)(=O)CCSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)cc3)nn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CCC1(OC(=O)CCC(=O)NCCn2cc(COc3ccc(N(C)S(=O)(=O)CCSCC(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(Cc4ccccc4)NC(=O)C(N)CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NC(CCCCN)C(=O)NC(Cc4cnc[nH]4)C(=O)NC(Cc4ccc(O)cc4)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O)cc3)nn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 GKHKMBKMZNAEND-CJALNXIVSA-N . PDC_00432 Model peptide 1 - Fluorescein conjugate Investigative . 2455.816 . C113H143N27O28S4 865.86 2453.947871 -0.0824 172 28 36 68 "InChI=1S/C113H143N27O28S4/c1-61(2)46-79(115)97(149)130-86(47-63-14-7-6-8-15-63)102(154)128-84(38-43-170-5)100(152)134-90(57-141)106(158)135-91(59-171-44-45-172(164,165)139(4)69-23-29-73(30-24-69)166-58-68-56-140(138-137-68)42-41-121-112(169)124-66-22-31-76-75(50-66)110(163)168-113(76)77-32-27-71(144)52-92(77)167-93-53-72(145)28-33-78(93)113)107(159)126-82(19-13-40-120-111(117)118)101(153)136-96(62(3)142)108(160)133-88(49-65-54-122-80-17-10-9-16-74(65)80)104(156)125-81(18-11-12-39-114)98(150)132-89(51-67-55-119-60-123-67)105(157)131-87(48-64-20-25-70(143)26-21-64)103(155)127-83(35-37-95(147)148)99(151)129-85(109(161)162)34-36-94(116)146/h6-10,14-17,20-33,50,52-56,60-62,79,81-91,96,122,141-145H,11-13,18-19,34-49,51,57-59,114-115H2,1-5H3,(H2,116,146)(H,119,123)(H,125,156)(H,126,159)(H,127,155)(H,128,154)(H,129,151)(H,130,149)(H,131,157)(H,132,150)(H,133,160)(H,134,152)(H,135,158)(H,136,153)(H,147,148)(H,161,162)(H4,117,118,120)(H2,121,124,169)/t62-,79+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,96+/m1/s1" CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSCCS(=O)(=O)N(C)c1ccc(OCc2cn(CCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)nn2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(C)C)C(=O)NC(CO)C(=O)NC(CSCCS(=O)(=O)N(C)c1ccc(OCc2cn(CCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)nn2)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O BFSKLYJKRIXQMX-FTZLZTNYSA-N . PDC_00433 Model peptide 1 - N-methyl-4-(2-propyn-1-yloxy)-benzenamine conjugate Investigative . 1980.33 . C90H126N22O23S3 735.1 1978.852831 -3.2067 138 24 27 63 "InChI=1S/C90H126N22O23S3/c1-7-37-135-59-28-24-57(25-29-59)112(5)138(133,134)40-39-137-49-73(110-86(128)72(48-113)109-80(122)66(34-38-136-6)103-82(124)68(42-53-16-9-8-10-17-53)105-77(119)61(92)41-51(2)3)87(129)101-64(21-15-36-97-90(94)95)81(123)111-76(52(4)114)88(130)108-70(44-55-46-98-62-19-12-11-18-60(55)62)84(126)100-63(20-13-14-35-91)78(120)107-71(45-56-47-96-50-99-56)85(127)106-69(43-54-22-26-58(115)27-23-54)83(125)102-65(31-33-75(117)118)79(121)104-67(89(131)132)30-32-74(93)116/h1,8-12,16-19,22-29,46-47,50-52,61,63-73,76,98,113-115H,13-15,20-21,30-45,48-49,91-92H2,2-6H3,(H2,93,116)(H,96,99)(H,100,126)(H,101,129)(H,102,125)(H,103,124)(H,104,121)(H,105,119)(H,106,127)(H,107,120)(H,108,130)(H,109,122)(H,110,128)(H,111,123)(H,117,118)(H,131,132)(H4,94,95,97)/t52-,61+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,76+/m1/s1" C#CCOc1ccc(N(C)S(=O)(=O)CCSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)cc1 C#CCOc1ccc(N(C)S(=O)(=O)CCSCC(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(Cc2ccccc2)NC(=O)C(N)CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O)cc1 VSNBAIKRSGLXLM-BGYCLUCSSA-N . PDC_00434 Model peptide 1 - N-Methyl-N-phenylethenesulfonamide conjugate Investigative . 1926.282 . C87H124N22O22S3 725.87 1924.842267 -3.2187 134 24 26 61 "InChI=1S/C87H124N22O22S3/c1-49(2)39-58(89)74(116)102-65(40-51-17-8-6-9-18-51)79(121)100-63(33-36-132-5)77(119)106-69(46-110)83(125)107-70(47-133-37-38-134(130,131)109(4)55-19-10-7-11-20-55)84(126)98-61(24-16-35-94-87(91)92)78(120)108-73(50(3)111)85(127)105-67(42-53-44-95-59-22-13-12-21-57(53)59)81(123)97-60(23-14-15-34-88)75(117)104-68(43-54-45-93-48-96-54)82(124)103-66(41-52-25-27-56(112)28-26-52)80(122)99-62(30-32-72(114)115)76(118)101-64(86(128)129)29-31-71(90)113/h6-13,17-22,25-28,44-45,48-50,58,60-70,73,95,110-112H,14-16,23-24,29-43,46-47,88-89H2,1-5H3,(H2,90,113)(H,93,96)(H,97,123)(H,98,126)(H,99,122)(H,100,121)(H,101,118)(H,102,116)(H,103,124)(H,104,117)(H,105,127)(H,106,119)(H,107,125)(H,108,120)(H,114,115)(H,128,129)(H4,91,92,94)/t50-,58+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,73+/m1/s1" CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSCCS(=O)(=O)N(C)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(C)C)C(=O)NC(CO)C(=O)NC(CSCCS(=O)(=O)N(C)c1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)O ILEXXUYJFHVGOR-MEBISGPHSA-N . PDC_00435 Tripeptide 1 - 4-[(Ethenylsulfonyl)methylamino]-N-2-propyn-1-ylbenzamide conjugate 1 Investigative . 1167.482 . C58H90N10O13S 273.47 1166.640954 3.9332 82 4 16 34 "InChI=1S/C58H90N10O13S/c1-15-39(7)52(47(78-13)33-48(69)68-28-20-23-46(68)54(79-14)40(8)55(72)60-41(9)53(71)42-21-18-17-19-22-42)65(11)58(75)50(37(3)4)61-57(74)51(38(5)6)64(10)49(70)36-81-32-31-80-30-29-67-35-44(62-63-67)34-59-56(73)43-24-26-45(27-25-43)66(12)82(76,77)16-2/h16-19,21-22,24-27,35,37-41,46-47,50-54,71H,2,15,20,23,28-34,36H2,1,3-14H3,(H,59,73)(H,60,72)(H,61,74)/t39-,40+,41+,46-,47+,50-,51-,52-,53+,54+/m0/s1" C=CS(=O)(=O)N(C)c1ccc(C(=O)NCc2cn(CCOCCOCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)nn2)cc1 C=CS(=O)(=O)N(C)c1ccc(C(=O)NCc2cn(CCOCCOCC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N3CCCC3C(OC)C(C)C(=O)NC(C)C(O)c3ccccc3)OC)C(C)C)C(C)C)nn2)cc1 JPIYHMOIKPXCIZ-OAOQBLPOSA-N . PDC_00436 Tripeptide 1 - 4-[(Ethenylsulfonyl)methylamino]-N-2-propyn-1-ylbenzamide conjugate 2 Investigative . 1149.511 . C59H92N10O11S 255.01 1148.666775 5.8505 81 4 14 33 "InChI=1S/C59H92N10O11S/c1-15-40(7)53(48(79-13)35-50(71)69-34-24-27-47(69)55(80-14)41(8)56(73)61-42(9)54(72)43-25-20-19-21-26-43)66(11)59(76)51(38(3)4)62-58(75)52(39(5)6)65(10)49(70)28-22-17-18-23-33-68-37-45(63-64-68)36-60-57(74)44-29-31-46(32-30-44)67(12)81(77,78)16-2/h16,19-21,25-26,29-32,37-42,47-48,51-55,72H,2,15,17-18,22-24,27-28,33-36H2,1,3-14H3,(H,60,74)(H,61,73)(H,62,75)/t40-,41+,42+,47-,48+,51-,52-,53-,54+,55+/m0/s1" C=CS(=O)(=O)N(C)c1ccc(C(=O)NCc2cn(CCCCCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)nn2)cc1 C=CS(=O)(=O)N(C)c1ccc(C(=O)NCc2cn(CCCCCCC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N3CCCC3C(OC)C(C)C(=O)NC(C)C(O)c3ccccc3)OC)C(C)C)C(C)C)nn2)cc1 LPBFUKPKSKPBDE-PEWLHXCKSA-N . PDC_00437 "Tripeptide, linear - Methylenenorcamphor conjugate" Investigative . 583.689 . C33H37N5O5 163.25 583.2794693 2.233 43 5 5 11 "InChI=1S/C33H37N5O5/c34-31(41)27(14-18-6-2-1-3-7-18)37-33(43)29(38-32(42)26-12-13-28(39)36-26)23(16-22-19-10-11-20(15-19)30(22)40)24-17-35-25-9-5-4-8-21(24)25/h1-9,17,19-20,22-23,26-27,29,35H,10-16H2,(H2,34,41)(H,36,39)(H,37,43)(H,38,42)/t19?,20?,22?,23?,26-,27-,29-/m0/s1" NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(CC1C(=O)C2CCC1C2)c1c[nH]c2ccccc12 NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1CCC(=O)N1)C(CC1C(=O)C2CCC1C2)c1c[nH]c2ccccc12 YLWXLYKDVUGTIA-KUYVCXOLSA-N . PDC_00438 "Hexapeptide, cyclic 1 - Methyl acrylate conjugate 1" Investigative . 988.112 . C52H61N9O11 272.25 987.4490538 1.5018 72 7 13 15 "InChI=1S/C52H61N9O11/c1-31(62)45-50(68)57-41(26-33-15-8-5-9-16-33)52(70)61-23-12-19-42(61)49(67)55-39(25-32-13-6-4-7-14-32)47(65)59-46(36(20-21-43(63)71-2)37-28-53-38-18-11-10-17-35(37)38)51(69)56-40(48(66)58-45)27-34-29-60(30-54-34)24-22-44(64)72-3/h4-11,13-18,28-31,36,39-42,45-46,53,62H,12,19-27H2,1-3H3,(H,55,67)(H,56,69)(H,57,68)(H,58,66)(H,59,65)/t31-,36?,39+,40+,41+,42+,45+,46+/m1/s1" COC(=O)CCC(c1c[nH]c2ccccc12)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cn(CCC(=O)OC)cn2)NC1=O COC(=O)CCC(c1c[nH]c2ccccc12)C1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C(Cc2cn(CCC(=O)OC)cn2)NC1=O GWQQHCZGSWGJLZ-IPLKWXOTSA-N . PDC_00440 "Pentapeptide, linear 1 - Methyl acrylate conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00441 "Pentapeptide, linear 2 - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 1" Investigative . 902.959 . C44H54N8O13 298.47 902.3810338 -0.0715 65 8 15 23 "InChI=1S/C44H54N8O13/c1-4-65-44(62)34(19-25-9-11-27(54)12-10-25)49-42(60)35(23-53)50-43(61)39(29(13-16-37(56)63-2)30-21-45-31-8-6-5-7-28(30)31)51-41(59)33(48-40(58)32-14-15-36(55)47-32)20-26-22-52(24-46-26)18-17-38(57)64-3/h5-12,21-22,24,29,32-35,39,45,53-54H,4,13-20,23H2,1-3H3,(H,47,55)(H,48,58)(H,49,60)(H,50,61)(H,51,59)/t29?,32-,33-,34-,35-,39-/m0/s1" CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cn(CCC(=O)OC)cn1)NC(=O)[C@@H]1CCC(=O)N1)C(CCC(=O)OC)c1c[nH]c2ccccc12 CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1cn(CCC(=O)OC)cn1)NC(=O)C1CCC(=O)N1)C(CCC(=O)OC)c1c[nH]c2ccccc12 CJTRNEBXMDSIOF-OTNHQWRVSA-N . PDC_00442 "Pentapeptide, linear 2 - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 2" Investigative . 816.869 . C40H48N8O11 283.03 816.3442544 -0.108 59 9 12 20 "InChI=1S/C40H48N8O11/c1-3-59-40(57)31(16-22-8-10-24(50)11-9-22)46-38(55)32(20-49)47-39(56)35(26(12-15-34(52)58-2)27-19-42-28-7-5-4-6-25(27)28)48-37(54)30(17-23-18-41-21-43-23)45-36(53)29-13-14-33(51)44-29/h4-11,18-19,21,26,29-32,35,42,49-50H,3,12-17,20H2,1-2H3,(H,41,43)(H,44,51)(H,45,53)(H,46,55)(H,47,56)(H,48,54)/t26?,29-,30-,31-,32-,35-/m0/s1" CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(CCC(=O)OC)c1c[nH]c2ccccc12 CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(CCC(=O)OC)c1c[nH]c2ccccc12 ZZCDKOOIUGPOFO-JDOSAGNPSA-N . PDC_00445 "Hexapeptide, cyclic 1 - Methyl acrylate conjugate" Investigative . 902.022 . C48H55N9O9 256.81 901.4122743 1.4653 66 8 10 12 "InChI=1S/C48H55N9O9/c1-28(58)41-46(63)54-38(23-30-14-7-4-8-15-30)48(65)57-21-11-18-39(57)45(62)52-36(22-29-12-5-3-6-13-29)43(60)56-42(47(64)53-37(44(61)55-41)24-31-25-49-27-51-31)33(19-20-40(59)66-2)34-26-50-35-17-10-9-16-32(34)35/h3-10,12-17,25-28,33,36-39,41-42,50,58H,11,18-24H2,1-2H3,(H,49,51)(H,52,62)(H,53,64)(H,54,63)(H,55,61)(H,56,60)/t28-,33?,36+,37+,38+,39+,41+,42+/m1/s1" COC(=O)CCC(c1c[nH]c2ccccc12)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O COC(=O)CCC(c1c[nH]c2ccccc12)C1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C(Cc2cnc[nH]2)NC1=O IGIMEVFPTTYAFH-NVWCFMIXSA-N . PDC_00446 "Hexapeptide, cyclic 2 - Methyl acrylate conjugate" Investigative . 878.04 . C48H59N7O9 228.13 877.4374265 2.6897 64 7 9 13 "InChI=1S/C48H59N7O9/c1-4-5-20-36-43(58)53-41(29(2)56)46(61)52-38(27-31-17-10-7-11-18-31)48(63)55-25-14-22-39(55)45(60)51-37(26-30-15-8-6-9-16-30)44(59)54-42(47(62)50-36)33(23-24-40(57)64-3)34-28-49-35-21-13-12-19-32(34)35/h6-13,15-19,21,28-29,33,36-39,41-42,49,56H,4-5,14,20,22-27H2,1-3H3,(H,50,62)(H,51,60)(H,52,61)(H,53,58)(H,54,59)/t29-,33?,36+,37+,38+,39+,41+,42+/m1/s1" CCCC[C@@H]1NC(=O)[C@H](C(CCC(=O)OC)c2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O CCCCC1NC(=O)C(C(CCC(=O)OC)c2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC1=O GUDJFZOIQJVXNX-UYKGIBSOSA-N . PDC_00447 "Hexapeptide, cyclic 3 - Methyl acrylate conjugate" Investigative . 854.021 . C40H51N7O10S2 253.99 853.3138828 0.9821 59 8 11 15 "InChI=1S/C40H51N7O10S2/c1-57-34(51)14-13-25(26-21-41-27-12-8-7-11-24(26)27)35-40(56)44-29(16-18-59-3)37(53)46-31(20-33(49)50)39(55)45-30(19-23-9-5-4-6-10-23)38(54)43-28(15-17-58-2)36(52)42-22-32(48)47-35/h4-12,21,25,28-31,35,41H,13-20,22H2,1-3H3,(H,42,52)(H,43,54)(H,44,56)(H,45,55)(H,46,53)(H,47,48)(H,49,50)/t25?,28-,29-,30-,31-,35-/m0/s1" COC(=O)CCC(c1c[nH]c2ccccc12)[C@@H]1NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC1=O COC(=O)CCC(c1c[nH]c2ccccc12)C1NC(=O)CNC(=O)C(CCSC)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC1=O IMCLQZFFWMGTSU-BLUWYOODSA-N . PDC_00448 "Pentapeptide, linear 2 - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 3" Investigative . 730.779 . C36H42N8O9 256.73 730.3074749 -0.6023 53 9 10 17 "InChI=1S/C36H42N8O9/c1-2-53-36(52)29(13-20-7-9-23(46)10-8-20)43-35(51)30(18-45)44-33(49)27(14-21-16-38-25-6-4-3-5-24(21)25)41-34(50)28(15-22-17-37-19-39-22)42-32(48)26-11-12-31(47)40-26/h3-10,16-17,19,26-30,38,45-46H,2,11-15,18H2,1H3,(H,37,39)(H,40,47)(H,41,50)(H,42,48)(H,43,51)(H,44,49)/t26-,27-,28-,29-,30-/m0/s1" CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 FEBJRNQPVOUOGI-IIZANFQQSA-N . PDC_00449 "Tripeptide, linear - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 1" Investigative . 567.668 . C28H33N5O6S 180.32 567.2151548 0.6624 40 5 6 12 "InChI=1S/C28H33N5O6S/c1-40(38,39)14-13-19(20-16-30-21-10-6-5-9-18(20)21)25(33-27(36)22-11-12-24(34)31-22)28(37)32-23(26(29)35)15-17-7-3-2-4-8-17/h2-10,16,19,22-23,25,30H,11-15H2,1H3,(H2,29,35)(H,31,34)(H,32,37)(H,33,36)/t19?,22-,23-,25-/m0/s1" CS(=O)(=O)CCC(c1c[nH]c2ccccc12)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O CS(=O)(=O)CCC(c1c[nH]c2ccccc12)C(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccccc1)C(N)=O USDIUIXCQZQUFH-CULXIKHASA-N . PDC_00450 "Tripeptide, linear - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 2" Investigative . . . . . . . . . . . . . . . . PDC_00451 "Tripeptide, linear - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 3" Investigative . 629.739 . C33H35N5O6S 180.32 629.2308048 2.0917 45 5 6 13 "InChI=1S/C33H35N5O6S/c34-31(40)28(19-21-9-3-1-4-10-21)37-33(42)30(38-32(41)27-15-16-29(39)36-27)24(25-20-35-26-14-8-7-13-23(25)26)17-18-45(43,44)22-11-5-2-6-12-22/h1-14,20,24,27-28,30,35H,15-19H2,(H2,34,40)(H,36,39)(H,37,42)(H,38,41)/t24?,27-,28-,30-/m0/s1" NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(CCS(=O)(=O)c1ccccc1)c1c[nH]c2ccccc12 NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1CCC(=O)N1)C(CCS(=O)(=O)c1ccccc1)c1c[nH]c2ccccc12 SILRPVHAHPQTCA-CCAFKRHPSA-N . PDC_00452 "Tripeptide, linear - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 4" Investigative . . . . . . . . . . . . . . . . PDC_00453 "Tripeptide, linear - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 5" Investigative . 532.601 . C28H32N6O5 189.27 532.2434181 0.4932 39 6 5 12 "InChI=1S/C28H32N6O5/c29-23(35)12-10-18(19-15-31-20-9-5-4-8-17(19)20)25(34-27(38)21-11-13-24(36)32-21)28(39)33-22(26(30)37)14-16-6-2-1-3-7-16/h1-9,15,18,21-22,25,31H,10-14H2,(H2,29,35)(H2,30,37)(H,32,36)(H,33,39)(H,34,38)/t18?,21-,22-,25-/m0/s1" NC(=O)CCC(c1c[nH]c2ccccc12)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O NC(=O)CCC(c1c[nH]c2ccccc12)C(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccccc1)C(N)=O MLZXLXUNMFKBKZ-CVVLIXAGSA-N . PDC_00454 "Tripeptide, linear - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 6" Investigative . 589.693 . C32H39N5O6 172.48 589.290034 2.3496 43 5 6 12 "InChI=1S/C32H39N5O6/c1-32(2,3)43-27(39)16-13-21(22-18-34-23-12-8-7-11-20(22)23)28(37-30(41)24-14-15-26(38)35-24)31(42)36-25(29(33)40)17-19-9-5-4-6-10-19/h4-12,18,21,24-25,28,34H,13-17H2,1-3H3,(H2,33,40)(H,35,38)(H,36,42)(H,37,41)/t21?,24-,25-,28-/m0/s1" CC(C)(C)OC(=O)CCC(c1c[nH]c2ccccc12)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O CC(C)(C)OC(=O)CCC(c1c[nH]c2ccccc12)C(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccccc1)C(N)=O FWKNWBMIMCKUNP-AMSYGKQISA-N . PDC_00455 "Tripeptide, linear - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 7" Investigative . 547.612 . C29H33N5O6 172.48 547.2430838 1.1809 40 5 6 12 "InChI=1S/C29H33N5O6/c1-40-25(36)14-11-19(20-16-31-21-10-6-5-9-18(20)21)26(34-28(38)22-12-13-24(35)32-22)29(39)33-23(27(30)37)15-17-7-3-2-4-8-17/h2-10,16,19,22-23,26,31H,11-15H2,1H3,(H2,30,37)(H,32,35)(H,33,39)(H,34,38)/t19-,22-,23-,26-/m0/s1" COC(=O)CC[C@@H](c1c[nH]c2ccccc12)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O COC(=O)CCC(c1c[nH]c2ccccc12)C(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccccc1)C(N)=O VQQKHJGTJYEVLU-SURPGJSWSA-N . PDC_00456 "Tripeptide, linear - (R)-5-oxo-2-pyrrolidinecarboxamide conjugate 8" Investigative . 547.612 . C29H33N5O6 172.48 547.2430838 1.1809 40 5 6 12 "InChI=1S/C29H33N5O6/c1-40-25(36)14-11-19(20-16-31-21-10-6-5-9-18(20)21)26(34-28(38)22-12-13-24(35)32-22)29(39)33-23(27(30)37)15-17-7-3-2-4-8-17/h2-10,16,19,22-23,26,31H,11-15H2,1H3,(H2,30,37)(H,32,35)(H,33,39)(H,34,38)/t19-,22+,23+,26+/m1/s1" COC(=O)CC[C@H](c1c[nH]c2ccccc12)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O COC(=O)CCC(c1c[nH]c2ccccc12)C(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccccc1)C(N)=O VQQKHJGTJYEVLU-LKTOMVFGSA-N . PDC_00457 "GTGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 1" Investigative . 643.698 . C30H41N7O9 239.99 643.2965759 -1.4398 46 7 9 15 "InChI=1S/C30H41N7O9/c1-16(2)25(29(44)37-13-7-10-20(37)30(45)46)35-24(41)15-32-28(43)26(17(3)38)36-23(40)14-31-22(39)12-6-11-21-33-19-9-5-4-8-18(19)27(42)34-21/h4-5,8-9,16-17,20,25-26,38H,6-7,10-15H2,1-3H3,(H,31,39)(H,32,43)(H,35,41)(H,36,40)(H,45,46)(H,33,34,42)/t17-,20+,25+,26+/m1/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(C)O)C(=O)N1CCCC1C(=O)O MFMNYLYQFLCLGK-PCWIJXTBSA-N . PDC_00458 "GDGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 1" Investigative . 657.681 . C30H39N7O10 257.06 657.2758404 -1.3459 47 7 9 16 "InChI=1S/C30H39N7O10/c1-16(2)26(29(45)37-12-6-9-20(37)30(46)47)36-24(40)15-32-28(44)19(13-25(41)42)34-23(39)14-31-22(38)11-5-10-21-33-18-8-4-3-7-17(18)27(43)35-21/h3-4,7-8,16,19-20,26H,5-6,9-15H2,1-2H3,(H,31,38)(H,32,44)(H,34,39)(H,36,40)(H,41,42)(H,46,47)(H,33,35,43)/t19-,20-,26-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)O ZPXKEIPNHLJGGU-DYLHXGEVSA-N . PDC_00459 "GDGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 5" Investigative . 689.77 . C35H43N7O8 219.76 689.3173113 0.4221 50 6 8 16 "InChI=1S/C35H43N7O8/c1-21(2)31(34(48)42-17-9-14-26(42)35(49)50)41-30(45)20-37-33(47)25(18-22-10-4-3-5-11-22)39-29(44)19-36-28(43)16-8-15-27-38-24-13-7-6-12-23(24)32(46)40-27/h3-7,10-13,21,25-26,31H,8-9,14-20H2,1-2H3,(H,36,43)(H,37,47)(H,39,44)(H,41,45)(H,49,50)(H,38,40,46)/t25-,26-,31-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)O XLBBFMZMXHUNBV-LNFMTQTQSA-N . PDC_00460 "GYGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 1" Investigative . 705.769 . C35H43N7O9 239.99 705.312226 0.1277 51 7 9 16 "InChI=1S/C35H43N7O9/c1-20(2)31(34(49)42-16-6-9-26(42)35(50)51)41-30(46)19-37-33(48)25(17-21-12-14-22(43)15-13-21)39-29(45)18-36-28(44)11-5-10-27-38-24-8-4-3-7-23(24)32(47)40-27/h3-4,7-8,12-15,20,25-26,31,43H,5-6,9-11,16-19H2,1-2H3,(H,36,44)(H,37,48)(H,39,45)(H,41,46)(H,50,51)(H,38,40,47)/t25-,26-,31-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)O SGGQSGMWKYNFTI-LNFMTQTQSA-N . PDC_00461 "GWGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 1" Investigative . 728.807 . C37H44N8O8 235.55 728.3282104 0.9034 53 7 8 16 "InChI=1S/C37H44N8O8/c1-21(2)33(36(51)45-16-8-13-28(45)37(52)53)44-32(48)20-40-35(50)27(17-22-18-38-25-11-5-3-9-23(22)25)42-31(47)19-39-30(46)15-7-14-29-41-26-12-6-4-10-24(26)34(49)43-29/h3-6,9-12,18,21,27-28,33,38H,7-8,13-17,19-20H2,1-2H3,(H,39,46)(H,40,50)(H,42,47)(H,44,48)(H,52,53)(H,41,43,49)/t27-,28-,33-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)O NLSRQGGKQLAPPM-DRVYDUGISA-N . PDC_00462 "GTGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 2" Investigative . 629.671 . C29H39N7O9 239.99 629.2809258 -1.8299 45 7 9 14 "InChI=1S/C29H39N7O9/c1-15(2)24(28(43)36-12-6-9-19(36)29(44)45)34-23(40)14-31-27(42)25(16(3)37)35-22(39)13-30-21(38)11-10-20-32-18-8-5-4-7-17(18)26(41)33-20/h4-5,7-8,15-16,19,24-25,37H,6,9-14H2,1-3H3,(H,30,38)(H,31,42)(H,34,40)(H,35,39)(H,44,45)(H,32,33,41)/t16-,19+,24+,25+/m1/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(C)O)C(=O)N1CCCC1C(=O)O ZYTBCIZTNUBFRZ-CVTNIXEKSA-N . PDC_00463 "GDGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 2" Investigative . 643.654 . C29H37N7O10 257.06 643.2601904 -1.736 46 7 9 15 "InChI=1S/C29H37N7O10/c1-15(2)25(28(44)36-11-5-8-19(36)29(45)46)35-23(39)14-31-27(43)18(12-24(40)41)33-22(38)13-30-21(37)10-9-20-32-17-7-4-3-6-16(17)26(42)34-20/h3-4,6-7,15,18-19,25H,5,8-14H2,1-2H3,(H,30,37)(H,31,43)(H,33,38)(H,35,39)(H,40,41)(H,45,46)(H,32,34,42)/t18-,19-,25-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)O QYRXFRFYFQZJAH-MHPIHPPYSA-N . PDC_00464 "GDGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 6" Investigative . 675.743 . C34H41N7O8 219.76 675.3016613 0.032 49 6 8 15 "InChI=1S/C34H41N7O8/c1-20(2)30(33(47)41-16-8-13-25(41)34(48)49)40-29(44)19-36-32(46)24(17-21-9-4-3-5-10-21)38-28(43)18-35-27(42)15-14-26-37-23-12-7-6-11-22(23)31(45)39-26/h3-7,9-12,20,24-25,30H,8,13-19H2,1-2H3,(H,35,42)(H,36,46)(H,38,43)(H,40,44)(H,48,49)(H,37,39,45)/t24-,25-,30-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)O YVNXBUUMWCZDRC-QRQMUESOSA-N . PDC_00465 "GYGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 2" Investigative . 691.742 . C34H41N7O9 239.99 691.2965759 -0.2624 50 7 9 15 "InChI=1S/C34H41N7O9/c1-19(2)30(33(48)41-15-5-8-25(41)34(49)50)40-29(45)18-36-32(47)24(16-20-9-11-21(42)12-10-20)38-28(44)17-35-27(43)14-13-26-37-23-7-4-3-6-22(23)31(46)39-26/h3-4,6-7,9-12,19,24-25,30,42H,5,8,13-18H2,1-2H3,(H,35,43)(H,36,47)(H,38,44)(H,40,45)(H,49,50)(H,37,39,46)/t24-,25-,30-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)O BRNQEXLZEZXREB-QRQMUESOSA-N . PDC_00466 "GWGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 2" Investigative . 714.78 . C36H42N8O8 235.55 714.3125603 0.5133 52 7 8 15 "InChI=1S/C36H42N8O8/c1-20(2)32(35(50)44-15-7-12-27(44)36(51)52)43-31(47)19-39-34(49)26(16-21-17-37-24-10-5-3-8-22(21)24)41-30(46)18-38-29(45)14-13-28-40-25-11-6-4-9-23(25)33(48)42-28/h3-6,8-11,17,20,26-27,32,37H,7,12-16,18-19H2,1-2H3,(H,38,45)(H,39,49)(H,41,46)(H,43,47)(H,51,52)(H,40,42,48)/t26-,27-,32-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O CC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)O BCHZEDQMQWMRGA-IUEKTVKYSA-N . PDC_00467 "GTGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 3" Investigative . 733.823 . C37H47N7O9 228.99 733.3435261 0.219 53 6 10 17 "InChI=1S/C37H47N7O9/c1-22(2)32(36(51)44-18-10-15-27(44)37(52)53-21-24-11-5-4-6-12-24)42-31(48)20-39-35(50)33(23(3)45)43-30(47)19-38-29(46)17-9-16-28-40-26-14-8-7-13-25(26)34(49)41-28/h4-8,11-14,22-23,27,32-33,45H,9-10,15-21H2,1-3H3,(H,38,46)(H,39,50)(H,42,48)(H,43,47)(H,40,41,49)/t23-,27+,32+,33+/m1/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(C)O)C(=O)N1CCCC1C(=O)OCc1ccccc1 QZBWIWYDXZOGCD-LXDGORDOSA-N . PDC_00468 "GDGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 3" Investigative . 837.931 . C44H51N7O10 235.06 837.3697408 1.9717 61 5 11 20 "InChI=1S/C44H51N7O10/c1-28(2)40(43(58)51-22-12-19-34(51)44(59)61-27-30-15-7-4-8-16-30)50-38(54)25-46-42(57)33(23-39(55)60-26-29-13-5-3-6-14-29)48-37(53)24-45-36(52)21-11-20-35-47-32-18-10-9-17-31(32)41(56)49-35/h3-10,13-18,28,33-34,40H,11-12,19-27H2,1-2H3,(H,45,52)(H,46,57)(H,48,53)(H,50,54)(H,47,49,56)/t33-,34-,40-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(CC(=O)OCc1ccccc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)OCc1ccccc1 KPPMKCYBHBHRPA-QSLYTGQXSA-N . PDC_00469 "GDGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 7" Investigative . 779.895 . C42H49N7O8 208.76 779.3642615 2.0809 57 5 9 18 "InChI=1S/C42H49N7O8/c1-27(2)38(41(55)49-22-12-19-33(49)42(56)57-26-29-15-7-4-8-16-29)48-37(52)25-44-40(54)32(23-28-13-5-3-6-14-28)46-36(51)24-43-35(50)21-11-20-34-45-31-18-10-9-17-30(31)39(53)47-34/h3-10,13-18,27,32-33,38H,11-12,19-26H2,1-2H3,(H,43,50)(H,44,54)(H,46,51)(H,48,52)(H,45,47,53)/t32-,33-,38-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)OCc1ccccc1 KTVHJEYZQYGWGG-VRCSSVMSSA-N . PDC_00470 "GYGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 3" Investigative . 795.894 . C42H49N7O9 228.99 795.3591761 1.7865 58 6 10 18 "InChI=1S/C42H49N7O9/c1-26(2)38(41(56)49-21-9-14-33(49)42(57)58-25-28-10-4-3-5-11-28)48-37(53)24-44-40(55)32(22-27-17-19-29(50)20-18-27)46-36(52)23-43-35(51)16-8-15-34-45-31-13-7-6-12-30(31)39(54)47-34/h3-7,10-13,17-20,26,32-33,38,50H,8-9,14-16,21-25H2,1-2H3,(H,43,51)(H,44,55)(H,46,52)(H,48,53)(H,45,47,54)/t32-,33-,38-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)OCc1ccccc1 ACCNNZNLIRIANN-VRCSSVMSSA-N . PDC_00471 "GWGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 3" Investigative . 818.932 . C44H50N8O8 224.55 818.3751606 2.5622 60 6 9 18 "InChI=1S/C44H50N8O8/c1-27(2)40(43(58)52-21-11-18-35(52)44(59)60-26-28-12-4-3-5-13-28)51-39(55)25-47-42(57)34(22-29-23-45-32-16-8-6-14-30(29)32)49-38(54)24-46-37(53)20-10-19-36-48-33-17-9-7-15-31(33)41(56)50-36/h3-9,12-17,23,27,34-35,40,45H,10-11,18-22,24-26H2,1-2H3,(H,46,53)(H,47,57)(H,49,54)(H,51,55)(H,48,50,56)/t34-,35-,40-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)OCc1ccccc1 NRXOOVPPYFFFMT-BVCQTOFBSA-N . PDC_00472 "GTGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 4" Investigative . 719.796 . C36H45N7O9 228.99 719.327876 -0.1711 52 6 10 16 "InChI=1S/C36H45N7O9/c1-21(2)31(35(50)43-17-9-14-26(43)36(51)52-20-23-10-5-4-6-11-23)41-30(47)19-38-34(49)32(22(3)44)42-29(46)18-37-28(45)16-15-27-39-25-13-8-7-12-24(25)33(48)40-27/h4-8,10-13,21-22,26,31-32,44H,9,14-20H2,1-3H3,(H,37,45)(H,38,49)(H,41,47)(H,42,46)(H,39,40,48)/t22-,26+,31+,32+/m1/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(C)O)C(=O)N1CCCC1C(=O)OCc1ccccc1 UTAQTKNLPWGISF-UJGIKOPMSA-N . PDC_00473 "GDGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 4" Investigative . 823.904 . C43H49N7O10 235.06 823.3540908 1.5816 60 5 11 19 "InChI=1S/C43H49N7O10/c1-27(2)39(42(57)50-21-11-18-33(50)43(58)60-26-29-14-7-4-8-15-29)49-37(53)24-45-41(56)32(22-38(54)59-25-28-12-5-3-6-13-28)47-36(52)23-44-35(51)20-19-34-46-31-17-10-9-16-30(31)40(55)48-34/h3-10,12-17,27,32-33,39H,11,18-26H2,1-2H3,(H,44,51)(H,45,56)(H,47,52)(H,49,53)(H,46,48,55)/t32-,33-,39-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(CC(=O)OCc1ccccc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)OCc1ccccc1 XCALRGWNXOXEBJ-SVWFWBBMSA-N . PDC_00474 "GDGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 8" Investigative . 765.868 . C41H47N7O8 208.76 765.3486115 1.6908 56 5 9 17 "InChI=1S/C41H47N7O8/c1-26(2)37(40(54)48-21-11-18-32(48)41(55)56-25-28-14-7-4-8-15-28)47-36(51)24-43-39(53)31(22-27-12-5-3-6-13-27)45-35(50)23-42-34(49)20-19-33-44-30-17-10-9-16-29(30)38(52)46-33/h3-10,12-17,26,31-32,37H,11,18-25H2,1-2H3,(H,42,49)(H,43,53)(H,45,50)(H,47,51)(H,44,46,52)/t31-,32-,37-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)OCc1ccccc1 HRYMIXXASLACPQ-WXLVEAMESA-N . PDC_00475 "GYGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 4" Investigative . 781.867 . C41H47N7O9 228.99 781.3435261 1.3964 57 6 10 17 "InChI=1S/C41H47N7O9/c1-25(2)37(40(55)48-20-8-13-32(48)41(56)57-24-27-9-4-3-5-10-27)47-36(52)23-43-39(54)31(21-26-14-16-28(49)17-15-26)45-35(51)22-42-34(50)19-18-33-44-30-12-7-6-11-29(30)38(53)46-33/h3-7,9-12,14-17,25,31-32,37,49H,8,13,18-24H2,1-2H3,(H,42,50)(H,43,54)(H,45,51)(H,47,52)(H,44,46,53)/t31-,32-,37-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)OCc1ccccc1 LXEWKCKUEXEAQI-WXLVEAMESA-N . PDC_00476 "GWGVP - 3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid conjugate 4" Investigative . 804.905 . C43H48N8O8 224.55 804.3595105 2.1721 59 6 9 17 "InChI=1S/C43H48N8O8/c1-26(2)39(42(57)51-20-10-17-34(51)43(58)59-25-27-11-4-3-5-12-27)50-38(54)24-46-41(56)33(21-28-22-44-31-15-8-6-13-29(28)31)48-37(53)23-45-36(52)19-18-35-47-32-16-9-7-14-30(32)40(55)49-35/h3-9,11-16,22,26,33-34,39,44H,10,17-21,23-25H2,1-2H3,(H,45,52)(H,46,56)(H,48,53)(H,50,54)(H,47,49,55)/t33-,34-,39-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 CC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCc1nc(=O)c2ccccc2[nH]1)C(=O)N1CCCC1C(=O)OCc1ccccc1 LWWRUSQPOLUCCW-VUBYTHPOSA-N . PDC_00477 GFLGTKPPR - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate Investigative . 1361.364 . C62H86BrN15O15 463.19 1359.561119 -0.2772 93 14 17 35 "InChI=1S/C62H86BrN15O15/c1-35(2)29-45(74-56(86)46(30-38-13-6-5-7-14-38)71-50(81)32-68-52(83)34-93-76-36(3)39-19-22-41(23-20-39)70-54(84)42-31-40(63)21-24-49(42)80)55(85)69-33-51(82)75-53(37(4)79)58(88)72-43(15-8-9-25-64)59(89)78-28-12-18-48(78)60(90)77-27-11-17-47(77)57(87)73-44(61(91)92)16-10-26-67-62(65)66/h5-7,13-14,19-24,31,35,37,43-48,53,79-80H,8-12,15-18,25-30,32-34,64H2,1-4H3,(H,68,83)(H,69,85)(H,70,84)(H,71,81)(H,72,88)(H,73,87)(H,74,86)(H,75,82)(H,91,92)(H4,65,66,67)/b76-36-/t37-,43+,44+,45+,46+,47+,48+,53+/m1/s1" C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 GASCUDQHVXCXMF-XEVISTPSSA-N . PDC_00478 TKPPR - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate Investigative . 986.923 . C43H60BrN11O11 346.79 985.3657138 0.232 66 10 13 23 "InChI=1S/C43H60BrN11O11/c1-24(26-12-15-28(16-13-26)49-37(59)29-22-27(44)14-17-34(29)57)53-66-23-35(58)52-36(25(2)56)39(61)50-30(8-3-4-18-45)40(62)55-21-7-11-33(55)41(63)54-20-6-10-32(54)38(60)51-31(42(64)65)9-5-19-48-43(46)47/h12-17,22,25,30-33,36,56-57H,3-11,18-21,23,45H2,1-2H3,(H,49,59)(H,50,61)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/b53-24+/t25-,30+,31+,32+,33+,36+/m1/s1" C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 XMTCRGVLGLWOIE-WMYKLCBDSA-N . PDC_00479 GFLGTKPR - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate Investigative . 1264.247 . C57H79BrN14O14 442.88 1262.508355 -0.2682 86 14 16 34 "InChI=1S/C57H79BrN14O14/c1-32(2)26-42(51(79)64-30-47(76)70-49(34(4)73)54(82)67-40(14-8-9-23-59)55(83)72-25-11-16-44(72)53(81)68-41(56(84)85)15-10-24-62-57(60)61)69-52(80)43(27-35-12-6-5-7-13-35)66-46(75)29-63-48(77)31-86-71-33(3)36-17-20-38(21-18-36)65-50(78)39-28-37(58)19-22-45(39)74/h5-7,12-13,17-22,28,32,34,40-44,49,73-74H,8-11,14-16,23-27,29-31,59H2,1-4H3,(H,63,77)(H,64,79)(H,65,78)(H,66,75)(H,67,82)(H,68,81)(H,69,80)(H,70,76)(H,84,85)(H4,60,61,62)/b71-33-/t34-,40+,41+,42+,43+,44+,49+/m1/s1" C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 MAJHZWRWVDNCCK-ASCRZBIOSA-N . PDC_00480 TKPR - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate Investigative . 889.806 . C38H53BrN10O10 326.48 888.31295 0.241 59 10 12 22 "InChI=1S/C38H53BrN10O10/c1-21(23-10-13-25(14-11-23)44-33(53)26-19-24(39)12-15-30(26)51)48-59-20-31(52)47-32(22(2)50)35(55)45-27(7-3-4-16-40)36(56)49-18-6-9-29(49)34(54)46-28(37(57)58)8-5-17-43-38(41)42/h10-15,19,22,27-29,32,50-51H,3-9,16-18,20,40H2,1-2H3,(H,44,53)(H,45,55)(H,46,54)(H,47,52)(H,57,58)(H4,41,42,43)/b48-21+/t22-,27+,28+,29+,32+/m1/s1" C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 NFEOMNOGVWRHMV-NIGIISJISA-N . PDC_00481 GFLGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 1 Investigative . 1293.285 . C59H82BrN13O15 433.6 1291.523671 -0.0766 88 14 17 36 "InChI=1S/C59H82BrN13O15/c1-34(2)27-44(70-56(84)45(28-37-13-6-5-7-14-37)67-48(76)30-63-50(78)33-88-72-35(3)38-18-21-40(22-19-38)66-53(81)41-29-39(60)20-23-47(41)75)55(83)64-31-49(77)71-52(36(4)74)58(86)69-43(16-9-11-25-62)59(87)73-26-12-17-46(73)57(85)68-42(15-8-10-24-61)54(82)65-32-51(79)80/h5-7,13-14,18-23,29,34,36,42-46,52,74-75H,8-12,15-17,24-28,30-33,61-62H2,1-4H3,(H,63,78)(H,64,83)(H,65,82)(H,66,81)(H,67,76)(H,68,85)(H,69,86)(H,70,84)(H,71,77)(H,79,80)/b72-35-/t36-,42+,43+,44+,45+,46+,52+/m1/s1" C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 PQCOSSUJNLHVGP-XGSCNVSUSA-N . PDC_00482 TKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 1 Investigative . 918.844 . C40H56BrN9O11 317.2 917.3282657 0.4326 61 10 13 24 "InChI=1S/C40H56BrN9O11/c1-23(25-11-14-27(15-12-25)45-36(56)28-20-26(41)13-16-32(28)52)49-61-22-33(53)48-35(24(2)51)39(59)47-30(9-4-6-18-43)40(60)50-19-7-10-31(50)38(58)46-29(8-3-5-17-42)37(57)44-21-34(54)55/h11-16,20,24,29-31,35,51-52H,3-10,17-19,21-22,42-43H2,1-2H3,(H,44,57)(H,45,56)(H,46,58)(H,47,59)(H,48,53)(H,54,55)/b49-23+/t24-,29+,30+,31+,35+/m1/s1" C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 XZECYALOGZBZMK-DGNKRHAISA-N . PDC_00483 TKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 2 Investigative . 1156.275 . C56H87BrN10O11 326.07 1154.573916 5.4721 78 10 13 39 "InChI=1S/C56H87BrN10O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-49(71)60-33-20-18-22-44(53(74)61-36-48(59)70)63-54(75)46-24-21-34-67(46)56(77)45(23-17-19-32-58)64-55(76)51(39(3)68)65-50(72)37-78-66-38(2)40-26-29-42(30-27-40)62-52(73)43-35-41(57)28-31-47(43)69/h26-31,35,39,44-46,51,68-69H,4-25,32-34,36-37,58H2,1-3H3,(H2,59,70)(H,60,71)(H,61,74)(H,62,73)(H,63,75)(H,64,76)(H,65,72)/b66-38+/t39-,44+,45+,46+,51+/m1/s1" CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)[C@@H](C)O)C(=O)NCC(N)=O CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(C)O)C(=O)NCC(N)=O NLFCJBKJCJDWOH-HMJSUNPESA-N . PDC_00484 TKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 3 Investigative . 1072.113 . C50H75BrN10O11 326.07 1070.480015 3.1315 72 10 13 33 "InChI=1S/C50H75BrN10O11/c1-4-5-6-7-8-9-10-19-43(65)54-27-14-12-16-38(47(68)55-30-42(53)64)57-48(69)40-18-15-28-61(40)50(71)39(17-11-13-26-52)58-49(70)45(33(3)62)59-44(66)31-72-60-32(2)34-20-23-36(24-21-34)56-46(67)37-29-35(51)22-25-41(37)63/h20-25,29,33,38-40,45,62-63H,4-19,26-28,30-31,52H2,1-3H3,(H2,53,64)(H,54,65)(H,55,68)(H,56,67)(H,57,69)(H,58,70)(H,59,66)/b60-32+/t33-,38+,39+,40+,45+/m1/s1" CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)[C@@H](C)O)C(=O)NCC(N)=O CCCCCCCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(C)O)C(=O)NCC(N)=O QTHZOASWJZWEFI-ONBUZMRWSA-N . PDC_00485 GFLGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate Investigative . 1292.301 . C59H83BrN14O14 439.39 1290.539655 -0.6759 88 14 17 36 "InChI=1S/C59H83BrN14O14/c1-34(2)27-44(71-56(84)45(28-37-13-6-5-7-14-37)68-49(78)31-64-51(80)33-88-73-35(3)38-18-21-40(22-19-38)67-53(81)41-29-39(60)20-23-47(41)76)55(83)66-32-50(79)72-52(36(4)75)58(86)70-43(16-9-11-25-62)59(87)74-26-12-17-46(74)57(85)69-42(15-8-10-24-61)54(82)65-30-48(63)77/h5-7,13-14,18-23,29,34,36,42-46,52,75-76H,8-12,15-17,24-28,30-33,61-62H2,1-4H3,(H2,63,77)(H,64,80)(H,65,82)(H,66,83)(H,67,81)(H,68,78)(H,69,85)(H,70,86)(H,71,84)(H,72,79)/b73-35-/t36-,42+,43+,44+,45+,46+,52+/m1/s1" C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 IVOBBDGNRILTJP-IRAQRRDISA-N . PDC_00486 TKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 4 Investigative . 917.86 . C40H57BrN10O10 322.99 916.3442501 -0.1667 61 10 13 24 "InChI=1S/C40H57BrN10O10/c1-23(25-11-14-27(15-12-25)46-36(56)28-20-26(41)13-16-32(28)53)50-61-22-34(55)49-35(24(2)52)39(59)48-30(9-4-6-18-43)40(60)51-19-7-10-31(51)38(58)47-29(8-3-5-17-42)37(57)45-21-33(44)54/h11-16,20,24,29-31,35,52-53H,3-10,17-19,21-22,42-43H2,1-2H3,(H2,44,54)(H,45,57)(H,46,56)(H,47,58)(H,48,59)(H,49,55)/b50-23+/t24-,29+,30+,31+,35+/m1/s1" C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 ZNKUGACXZRGHTL-RORYDWKLSA-N . PDC_00487 TKPRTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate Investigative . 2301.275 . C101H149Br2N27O25 824.23 2297.958467 -2.6388 155 26 32 65 "InChI=1S/C101H149Br2N27O25/c1-56(61-29-35-65(36-30-61)116-87(140)67-50-63(102)33-39-78(67)134)126-154-54-82(138)111-44-14-9-20-69(89(142)114-52-80(107)136)118-92(145)75-26-17-48-129(75)99(152)73(23-7-12-42-105)122-96(149)85(59(4)132)124-81(137)53-115-90(143)70(21-10-15-45-112-83(139)55-155-127-57(2)62-31-37-66(38-32-62)117-88(141)68-51-64(103)34-40-79(68)135)119-93(146)76-27-18-49-130(76)100(153)74(24-8-13-43-106)123-97(150)86(60(5)133)125-91(144)71(25-16-46-113-101(109)110)120-94(147)77-28-19-47-128(77)98(151)72(22-6-11-41-104)121-95(148)84(108)58(3)131/h29-40,50-51,58-60,69-77,84-86,131-135H,6-28,41-49,52-55,104-106,108H2,1-5H3,(H2,107,136)(H,111,138)(H,112,139)(H,114,142)(H,115,143)(H,116,140)(H,117,141)(H,118,145)(H,119,146)(H,120,147)(H,121,148)(H,122,149)(H,123,150)(H,124,137)(H,125,144)(H4,109,110,113)/b126-56-,127-57+/t58-,59-,60-,69+,70+,71+,72+,73+,74+,75+,76+,77+,84+,85+,86+/m1/s1" C/C(=N/OCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(N)=O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(CCCCNC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(C)O)C(C)O)C(=O)NCC(N)=O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 RXNRRZMQZUSTOC-FZQSMFDTSA-N . PDC_00488 TKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate Investigative . 1429.484 . C63H98BrN17O16 531.97 1427.656082 -2.9663 97 17 21 42 "InChI=1S/C63H98BrN17O16/c1-36(39-20-23-41(24-21-39)72-55(88)42-32-40(64)22-25-49(42)84)79-97-35-52(87)78-54(38(3)83)61(94)76-46(17-7-11-29-68)63(96)81-31-13-19-48(81)59(92)74-44(15-5-9-27-66)57(90)71-34-51(86)77-53(37(2)82)60(93)75-45(16-6-10-28-67)62(95)80-30-12-18-47(80)58(91)73-43(14-4-8-26-65)56(89)70-33-50(69)85/h20-25,32,37-38,43-48,53-54,82-84H,4-19,26-31,33-35,65-68H2,1-3H3,(H2,69,85)(H,70,89)(H,71,90)(H,72,88)(H,73,91)(H,74,92)(H,75,93)(H,76,94)(H,77,86)(H,78,87)/b79-36+/t37-,38-,43+,44+,45+,46+,47+,48+,53+,54+/m1/s1" C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CBDZUWKVUNJTOG-BKGMIYIQSA-N . PDC_00489 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 1 Investigative . 2841.937 . C126H193Br2N33O32 1023.93 2838.285615 -5.2468 193 33 41 85 "InChI=1S/C126H193Br2N33O32/c1-71(77-39-45-81(46-40-77)142-109(174)83-63-79(127)43-49-97(83)166)156-192-69-103(172)137-58-22-14-30-88(147-118(183)96-38-26-62-161(96)126(191)92(34-13-21-57-135)151-122(187)108(76(6)165)155-104(173)70-193-157-72(2)78-41-47-82(48-42-78)143-110(175)84-64-80(128)44-50-98(84)167)114(179)141-68-102(171)154-107(75(5)164)121(186)150-91(33-12-20-56-134)125(190)160-61-25-37-95(160)117(182)146-87(29-9-17-53-131)113(178)140-67-101(170)153-106(74(4)163)120(185)149-90(32-11-19-55-133)124(189)159-60-24-36-94(159)116(181)145-86(28-8-16-52-130)112(177)139-66-100(169)152-105(73(3)162)119(184)148-89(31-10-18-54-132)123(188)158-59-23-35-93(158)115(180)144-85(27-7-15-51-129)111(176)138-65-99(136)168/h39-50,63-64,73-76,85-96,105-108,162-167H,7-38,51-62,65-70,129-135H2,1-6H3,(H2,136,168)(H,137,172)(H,138,176)(H,139,177)(H,140,178)(H,141,179)(H,142,174)(H,143,175)(H,144,180)(H,145,181)(H,146,182)(H,147,183)(H,148,184)(H,149,185)(H,150,186)(H,151,187)(H,152,169)(H,153,170)(H,154,171)(H,155,173)/b156-71+,157-72-/t73-,74-,75-,76-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,105+,106+,107+,108+/m1/s1" C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 OKZWWPDOKVVHDM-SAQYMCQRSA-N . PDC_00490 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 2 Investigative . 2691.147 . C125H210BrN31O29 953.01 2688.509412 -2.9267 186 31 37 93 "InChI=1S/C125H210BrN31O29/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-52-100(164)135-66-35-27-43-89(113(173)139-75-103(167)151-107(80(5)160)120(180)145-90(44-23-31-62-130)122(182)154-67-36-48-94(154)114(174)141-86(40-20-28-59-127)110(170)136-72-99(134)163)144-117(177)97-51-39-70-157(97)124(184)92(46-25-33-64-132)147-119(179)106(79(4)159)150-102(166)73-137-111(171)87(41-21-29-60-128)142-115(175)95-49-37-68-155(95)123(183)91(45-24-32-63-131)146-118(178)105(78(3)158)149-101(165)74-138-112(172)88(42-22-30-61-129)143-116(176)96-50-38-69-156(96)125(185)93(47-26-34-65-133)148-121(181)108(81(6)161)152-104(168)76-186-153-77(2)82-53-56-84(57-54-82)140-109(169)85-71-83(126)55-58-98(85)162/h53-58,71,78-81,86-97,105-108,158-162H,7-52,59-70,72-76,127-133H2,1-6H3,(H2,134,163)(H,135,164)(H,136,170)(H,137,171)(H,138,172)(H,139,173)(H,140,169)(H,141,174)(H,142,175)(H,143,176)(H,144,177)(H,145,180)(H,146,178)(H,147,179)(H,148,181)(H,149,165)(H,150,166)(H,151,167)(H,152,168)/b153-77+/t78-,79-,80-,81-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,105+,106+,107+,108+/m1/s1" CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(C)O)C(C)O)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O KTXIUOCXJGEMNE-CGZAKZRVSA-N . PDC_00491 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 3 Investigative . 2691.147 . C125H210BrN31O29 953.01 2688.509412 -2.9267 186 31 37 93 "InChI=1S/C125H210BrN31O29/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-52-100(164)135-66-35-27-43-89(144-117(177)97-51-39-70-157(97)125(185)93(47-26-34-65-133)148-121(181)108(81(6)161)152-104(168)76-186-153-77(2)82-53-56-84(57-54-82)140-109(169)85-71-83(126)55-58-98(85)162)113(173)139-75-103(167)151-107(80(5)160)120(180)147-92(46-25-33-64-132)124(184)156-69-38-50-96(156)116(176)143-88(42-22-30-61-129)112(172)138-74-102(166)150-106(79(4)159)119(179)146-91(45-24-32-63-131)123(183)155-68-37-49-95(155)115(175)142-87(41-21-29-60-128)111(171)137-73-101(165)149-105(78(3)158)118(178)145-90(44-23-31-62-130)122(182)154-67-36-48-94(154)114(174)141-86(40-20-28-59-127)110(170)136-72-99(134)163/h53-58,71,78-81,86-97,105-108,158-162H,7-52,59-70,72-76,127-133H2,1-6H3,(H2,134,163)(H,135,164)(H,136,170)(H,137,171)(H,138,172)(H,139,173)(H,140,169)(H,141,174)(H,142,175)(H,143,176)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,181)(H,149,165)(H,150,166)(H,151,167)(H,152,168)/b153-77+/t78-,79-,80-,81-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,105+,106+,107+,108+/m1/s1" CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)C(C)O LFFUAKYQGFCANK-CGZAKZRVSA-N . PDC_00492 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 4 Investigative . 2646.696 . C125H210ClN31O29 953.01 2644.559927 -3.0358 186 31 37 93 "InChI=1S/C125H210ClN31O29/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-52-100(164)135-66-35-27-43-89(144-117(177)97-51-39-70-157(97)125(185)93(47-26-34-65-133)148-121(181)108(81(6)161)152-104(168)76-186-153-77(2)82-53-56-84(57-54-82)140-109(169)85-71-83(126)55-58-98(85)162)113(173)139-75-103(167)151-107(80(5)160)120(180)147-92(46-25-33-64-132)124(184)156-69-38-50-96(156)116(176)143-88(42-22-30-61-129)112(172)138-74-102(166)150-106(79(4)159)119(179)146-91(45-24-32-63-131)123(183)155-68-37-49-95(155)115(175)142-87(41-21-29-60-128)111(171)137-73-101(165)149-105(78(3)158)118(178)145-90(44-23-31-62-130)122(182)154-67-36-48-94(154)114(174)141-86(40-20-28-59-127)110(170)136-72-99(134)163/h53-58,71,78-81,86-97,105-108,158-162H,7-52,59-70,72-76,127-133H2,1-6H3,(H2,134,163)(H,135,164)(H,136,170)(H,137,171)(H,138,172)(H,139,173)(H,140,169)(H,141,174)(H,142,175)(H,143,176)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,181)(H,149,165)(H,150,166)(H,151,167)(H,152,168)/b153-77+/t78-,79-,80-,81-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,105+,106+,107+,108+/m1/s1" CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)C(C)O XRJJZPOMDXJVIK-CGZAKZRVSA-N . PDC_00493 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 5 Investigative . 2606.985 . C119H198BrN31O29 953.01 2604.415511 -5.2673 180 31 37 87 "InChI=1S/C119H198BrN31O29/c1-7-8-9-10-11-12-13-46-94(158)129-60-29-21-37-83(138-111(171)91-45-33-64-151(91)119(179)87(41-20-28-59-127)142-115(175)102(75(6)155)146-98(162)70-180-147-71(2)76-47-50-78(51-48-76)134-103(163)79-65-77(120)49-52-92(79)156)107(167)133-69-97(161)145-101(74(5)154)114(174)141-86(40-19-27-58-126)118(178)150-63-32-44-90(150)110(170)137-82(36-16-24-55-123)106(166)132-68-96(160)144-100(73(4)153)113(173)140-85(39-18-26-57-125)117(177)149-62-31-43-89(149)109(169)136-81(35-15-23-54-122)105(165)131-67-95(159)143-99(72(3)152)112(172)139-84(38-17-25-56-124)116(176)148-61-30-42-88(148)108(168)135-80(34-14-22-53-121)104(164)130-66-93(128)157/h47-52,65,72-75,80-91,99-102,152-156H,7-46,53-64,66-70,121-127H2,1-6H3,(H2,128,157)(H,129,158)(H,130,164)(H,131,165)(H,132,166)(H,133,167)(H,134,163)(H,135,168)(H,136,169)(H,137,170)(H,138,171)(H,139,172)(H,140,173)(H,141,174)(H,142,175)(H,143,159)(H,144,160)(H,145,161)(H,146,162)/b147-71+/t72-,73-,74-,75-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,99+,100+,101+,102+/m1/s1" CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O CCCCCCCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)C(C)O ZFHWZJMEVGFZBW-TXWYWFMISA-N . PDC_00494 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 6 Investigative . 2522.823 . C113H186BrN31O29 953.01 2520.321611 -7.6079 174 31 37 81 "InChI=1S/C113H186BrN31O29/c1-7-28-88(152)123-54-23-15-32-77(132-105(165)85-40-27-58-145(85)113(173)81(36-14-22-53-121)136-109(169)96(69(6)149)140-92(156)64-174-141-65(2)70-41-44-72(45-42-70)128-97(157)73-59-71(114)43-46-86(73)150)101(161)127-63-91(155)139-95(68(5)148)108(168)135-80(35-13-21-52-120)112(172)144-57-26-39-84(144)104(164)131-76(31-10-18-49-117)100(160)126-62-90(154)138-94(67(4)147)107(167)134-79(34-12-20-51-119)111(171)143-56-25-38-83(143)103(163)130-75(30-9-17-48-116)99(159)125-61-89(153)137-93(66(3)146)106(166)133-78(33-11-19-50-118)110(170)142-55-24-37-82(142)102(162)129-74(29-8-16-47-115)98(158)124-60-87(122)151/h41-46,59,66-69,74-85,93-96,146-150H,7-40,47-58,60-64,115-121H2,1-6H3,(H2,122,151)(H,123,152)(H,124,158)(H,125,159)(H,126,160)(H,127,161)(H,128,157)(H,129,162)(H,130,163)(H,131,164)(H,132,165)(H,133,166)(H,134,167)(H,135,168)(H,136,169)(H,137,153)(H,138,154)(H,139,155)(H,140,156)/b141-65+/t66-,67-,68-,69-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,93+,94+,95+,96+/m1/s1" CCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C(\C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O CCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)C(C)O OUGSUHAWYWMDSM-CUMPQFSRSA-N . PDC_00495 GFLGTKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate Investigative . 2827.173 . C128H206BrN35O32 1066.33 2824.475152 -9.0747 196 35 41 90 "InChI=1S/C128H206BrN35O32/c1-73(2)63-92(155-116(183)93(64-79-31-9-8-10-32-79)146-100(171)67-139-105(176)72-196-160-74(3)80-45-48-82(49-46-80)145-110(177)83-65-81(129)47-50-98(83)169)115(182)144-71-104(175)159-109(78(7)168)124(191)154-91(40-18-26-58-137)128(195)164-62-30-44-97(164)120(187)150-87(36-14-22-54-133)114(181)143-70-103(174)158-108(77(6)167)123(190)153-90(39-17-25-57-136)127(194)163-61-29-43-96(163)119(186)149-86(35-13-21-53-132)113(180)142-69-102(173)157-107(76(5)166)122(189)152-89(38-16-24-56-135)126(193)162-60-28-42-95(162)118(185)148-85(34-12-20-52-131)112(179)141-68-101(172)156-106(75(4)165)121(188)151-88(37-15-23-55-134)125(192)161-59-27-41-94(161)117(184)147-84(33-11-19-51-130)111(178)140-66-99(138)170/h8-10,31-32,45-50,65,73,75-78,84-97,106-109,165-169H,11-30,33-44,51-64,66-72,130-137H2,1-7H3,(H2,138,170)(H,139,176)(H,140,178)(H,141,179)(H,142,180)(H,143,181)(H,144,182)(H,145,177)(H,146,171)(H,147,184)(H,148,185)(H,149,186)(H,150,187)(H,151,188)(H,152,189)(H,153,190)(H,154,191)(H,155,183)(H,156,172)(H,157,173)(H,158,174)(H,159,175)/b160-74-/t75-,76-,77-,78-,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,106+,107+,108+,109+/m1/s1" C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)C(C)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 ADGVTDPWISULLE-LZUPYTDQSA-N . PDC_00496 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 7 Investigative . 2427.806 . C109H178F3N31O28 949.93 2426.340969 -8.6993 171 31 37 78 "InChI=1S/C109H178F3N31O28/c1-62(144)88(101(163)132-74(29-9-17-47-117)105(167)140-51-21-33-78(140)97(159)128-70(25-5-13-43-113)93(155)122-57-83(121)149)136-84(150)58-123-94(156)71(26-6-14-44-114)129-98(160)79-34-22-52-141(79)106(168)75(30-10-18-48-118)133-102(164)89(63(2)145)137-85(151)59-124-95(157)72(27-7-15-45-115)130-99(161)80-35-23-53-142(80)107(169)76(31-11-19-49-119)134-103(165)90(64(3)146)138-86(152)60-125-96(158)73(28-8-16-46-116)131-100(162)81-36-24-54-143(81)108(170)77(32-12-20-50-120)135-104(166)91(65(4)147)139-87(153)61-171-126-56-66-37-42-82(148)69(55-66)92(154)127-68-40-38-67(39-41-68)109(110,111)112/h37-42,55-56,62-65,70-81,88-91,144-148H,5-36,43-54,57-61,113-120H2,1-4H3,(H2,121,149)(H,122,155)(H,123,156)(H,124,157)(H,125,158)(H,127,154)(H,128,159)(H,129,160)(H,130,161)(H,131,162)(H,132,163)(H,133,164)(H,134,165)(H,135,166)(H,136,150)(H,137,151)(H,138,152)(H,139,153)/b126-56+/t62-,63-,64-,65-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,88+,89+,90+,91+/m1/s1" C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CO/N=C/c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O CC(O)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(NC(=O)CON=Cc1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(C)O)C(C)O)C(C)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O WGONGVMIXYAXAF-UFFMAFEQSA-N . PDC_00497 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 8 Investigative . 2452.732 . C109H180BrN31O28 949.93 2450.279746 -8.5655 169 31 37 78 "InChI=1S/C109H180BrN31O28/c1-62(67-38-41-69(42-39-67)124-93(152)70-56-68(110)40-43-83(70)146)137-169-61-88(151)136-92(66(5)145)105(164)132-78(33-13-21-51-118)109(168)141-55-25-37-82(141)101(160)128-74(29-9-17-47-114)97(156)123-60-87(150)135-91(65(4)144)104(163)131-77(32-12-20-50-117)108(167)140-54-24-36-81(140)100(159)127-73(28-8-16-46-113)96(155)122-59-86(149)134-90(64(3)143)103(162)130-76(31-11-19-49-116)107(166)139-53-23-35-80(139)99(158)126-72(27-7-15-45-112)95(154)121-58-85(148)133-89(63(2)142)102(161)129-75(30-10-18-48-115)106(165)138-52-22-34-79(138)98(157)125-71(26-6-14-44-111)94(153)120-57-84(119)147/h38-43,56,63-66,71-82,89-92,142-146H,6-37,44-55,57-61,111-118H2,1-5H3,(H2,119,147)(H,120,153)(H,121,154)(H,122,155)(H,123,156)(H,124,152)(H,125,157)(H,126,158)(H,127,159)(H,128,160)(H,129,161)(H,130,162)(H,131,163)(H,132,164)(H,133,148)(H,134,149)(H,135,150)(H,136,151)/b137-62+/t63-,64-,65-,66-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,89+,90+,91+,92+/m1/s1" C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)C(C)O)C(C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 MMYZOAGZZUYPKI-JFFOZWLISA-N . PDC_00498 TKPKGTKPKGTKPKGTKPKG - N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide conjugate 9 Investigative . 2408.281 . C109H180ClN31O28 949.93 2406.330262 -8.6746 169 31 37 78 "InChI=1S/C109H180ClN31O28/c1-62(67-38-41-69(42-39-67)124-93(152)70-56-68(110)40-43-83(70)146)137-169-61-88(151)136-92(66(5)145)105(164)132-78(33-13-21-51-118)109(168)141-55-25-37-82(141)101(160)128-74(29-9-17-47-114)97(156)123-60-87(150)135-91(65(4)144)104(163)131-77(32-12-20-50-117)108(167)140-54-24-36-81(140)100(159)127-73(28-8-16-46-113)96(155)122-59-86(149)134-90(64(3)143)103(162)130-76(31-11-19-49-116)107(166)139-53-23-35-80(139)99(158)126-72(27-7-15-45-112)95(154)121-58-85(148)133-89(63(2)142)102(161)129-75(30-10-18-48-115)106(165)138-52-22-34-79(138)98(157)125-71(26-6-14-44-111)94(153)120-57-84(119)147/h38-43,56,63-66,71-82,89-92,142-146H,6-37,44-55,57-61,111-118H2,1-5H3,(H2,119,147)(H,120,153)(H,121,154)(H,122,155)(H,123,156)(H,124,152)(H,125,157)(H,126,158)(H,127,159)(H,128,160)(H,129,161)(H,130,162)(H,131,163)(H,132,164)(H,133,148)(H,134,149)(H,135,150)(H,136,151)/b137-62+/t63-,64-,65-,66-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,89+,90+,91+,92+/m1/s1" C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1 CC(=NOCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)O)C(C)O)C(C)O)C(C)O)c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1 VQGMHRGOSVOMGM-JFFOZWLISA-N . PDC_00499 FRARXRARXRAR - Nalidixic acid conjugate Investigative . 1841.301 . C84H145N33O14 813.58 1840.164876 -5.06618 131 25 22 56 "InChI=1S/C84H145N33O14/c1-6-117-45-54(64(118)53-35-34-46(2)104-66(53)117)70(123)114-61(42-50-22-10-7-11-23-50)76(129)111-56(29-17-37-99-80(88)89)72(125)106-48(4)68(121)109-59(32-20-40-102-83(94)95)75(128)116-63(44-52-26-14-9-15-27-52)78(131)113-58(31-19-39-101-82(92)93)73(126)107-49(5)69(122)110-60(33-21-41-103-84(96)97)74(127)115-62(43-51-24-12-8-13-25-51)77(130)112-57(30-18-38-100-81(90)91)71(124)105-47(3)67(120)108-55(65(85)119)28-16-36-98-79(86)87/h34-35,45,47-52,55-63H,6-33,36-44H2,1-5H3,(H2,85,119)(H,105,124)(H,106,125)(H,107,126)(H,108,120)(H,109,121)(H,110,122)(H,111,129)(H,112,130)(H,113,131)(H,114,123)(H,115,127)(H,116,128)(H4,86,87,98)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)/t47-,48-,49-,55+,56+,57+,58+,59+,60+,61-,62-,63-/m0/s1" CCn1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN=C(N)N)C(N)=O)c(=O)c2ccc(C)nc21 CCn1cc(C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(N)=O)c(=O)c2ccc(C)nc21 HRVSXYCCEMCJBM-NSCWMGFLSA-N . PDC_00500 RXRXRX - Nalidixic acid conjugate Investigative . 1159.497 . C57H94N18O8 445.78 1158.750202 0.80452 83 13 13 32 "InChI=1S/C57H94N18O8/c1-3-75-33-39(46(76)38-26-25-34(2)68-48(38)75)49(78)69-40(22-13-27-65-55(59)60)51(80)73-44(31-36-18-9-5-10-19-36)54(83)71-42(24-15-29-67-57(63)64)52(81)74-45(32-37-20-11-6-12-21-37)53(82)70-41(23-14-28-66-56(61)62)50(79)72-43(47(58)77)30-35-16-7-4-8-17-35/h25-26,33,35-37,40-45H,3-24,27-32H2,1-2H3,(H2,58,77)(H,69,78)(H,70,82)(H,71,83)(H,72,79)(H,73,80)(H,74,81)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t40-,41-,42-,43+,44+,45+/m1/s1" CCn1cc(C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(N)=O)c(=O)c2ccc(C)nc21 CCn1cc(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(N)=O)c(=O)c2ccc(C)nc21 CLVNUIPXKDADCS-VXXFTVCRSA-N . PDC_00501 XRXRXRX - Nalidixic acid conjugate Investigative . 1312.722 . C66H109N19O9 474.88 1311.865566 2.25972 94 14 14 36 "InChI=1S/C66H109N19O9/c1-3-85-39-46(54(86)45-31-30-40(2)77-56(45)85)57(88)82-51(36-42-21-10-5-11-22-42)61(92)79-48(28-17-33-75-65(70)71)59(90)84-53(38-44-25-14-7-15-26-44)63(94)80-49(29-18-34-76-66(72)73)60(91)83-52(37-43-23-12-6-13-24-43)62(93)78-47(27-16-32-74-64(68)69)58(89)81-50(55(67)87)35-41-19-8-4-9-20-41/h30-31,39,41-44,47-53H,3-29,32-38H2,1-2H3,(H2,67,87)(H,78,93)(H,79,92)(H,80,94)(H,81,89)(H,82,88)(H,83,91)(H,84,90)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t47-,48-,49-,50+,51+,52+,53+/m1/s1" CCn1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(N)=O)c(=O)c2ccc(C)nc21 CCn1cc(C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(N)=O)c(=O)c2ccc(C)nc21 KKKMXBILUUIZPF-UQTYJRDZSA-N . PDC_00502 RXRX - Nalidixic acid conjugate Investigative . 850.083 . C42H67N13O6 323.18 849.5337269 0.81092 61 9 10 22 "InChI=1S/C42H67N13O6/c1-3-55-24-29(34(56)28-19-18-25(2)50-36(28)55)37(58)51-30(16-10-20-48-41(44)45)39(60)54-33(23-27-14-8-5-9-15-27)40(61)52-31(17-11-21-49-42(46)47)38(59)53-32(35(43)57)22-26-12-6-4-7-13-26/h18-19,24,26-27,30-33H,3-17,20-23H2,1-2H3,(H2,43,57)(H,51,58)(H,52,61)(H,53,59)(H,54,60)(H4,44,45,48)(H4,46,47,49)/t30-,31-,32+,33+/m1/s1" CCn1cc(C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC2CCCCC2)C(N)=O)c(=O)c2ccc(C)nc21 CCn1cc(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(N)=O)c(=O)c2ccc(C)nc21 KVOPNISQTDNBGR-FYZVQMPESA-N . PDC_00503 XRRR - Nalidixic acid conjugate Investigative . 699.822 . C30H49N15O5 358.48 699.4041097 -3.56108 50 10 10 20 "InChI=1S/C30H49N15O5/c1-3-45-15-18(22(46)17-11-10-16(2)41-24(17)45)25(48)43-20(8-5-13-39-29(34)35)27(50)44-21(9-6-14-40-30(36)37)26(49)42-19(23(31)47)7-4-12-38-28(32)33/h10-11,15,19-21H,3-9,12-14H2,1-2H3,(H2,31,47)(H,42,49)(H,43,48)(H,44,50)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t19-,20-,21-/m1/s1" CCn1cc(C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O)c(=O)c2ccc(C)nc21 CCn1cc(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O)c(=O)c2ccc(C)nc21 UZJJPVGJSHLUNM-NJDAHSKKSA-N . PDC_00504 "XGLRKRLRKFRNKIKEK - 1,4,7-Triazacyclononane-1-glutaric acid-4,7-acetic acid conjugate 2" Investigative . 3256.866 . C144H247N49O37 1338.98 3254.89525 -9.6097 230 37 50 113 "InChI=1S/C144H247N49O37/c1-16-89(6)119(134(222)182-94(38-22-27-56-147)122(210)181-100(45-48-116(204)205)128(216)173-91(120(149)208)36-20-25-54-145)186-129(217)95(40-24-29-58-159-109(197)50-64-162-111(199)52-67-164-115(203)84-191-71-69-170-141(191)193(226)227)177-133(221)104(81-106(148)194)185-127(215)99(44-33-62-168-139(156)157)180-132(220)103(80-90-34-18-17-19-35-90)184-125(213)92(37-21-26-55-146)174-124(212)97(42-31-60-166-137(152)153)179-131(219)102(79-88(4)5)183-126(214)98(43-32-61-167-138(154)155)176-121(209)93(39-23-28-57-158-108(196)49-63-161-110(198)51-66-163-114(202)83-190-70-68-169-140(190)192(224)225)175-123(211)96(41-30-59-165-136(150)151)178-130(218)101(78-87(2)3)172-113(201)82-171-112(200)53-65-160-107(195)47-46-105(135(223)230-144(13,14)15)189-76-74-187(85-117(206)228-142(7,8)9)72-73-188(75-77-189)86-118(207)229-143(10,11)12/h17-19,34-35,68-71,87-89,91-105,119H,16,20-33,36-67,72-86,145-147H2,1-15H3,(H2,148,194)(H2,149,208)(H,158,196)(H,159,197)(H,160,195)(H,161,198)(H,162,199)(H,163,202)(H,164,203)(H,171,200)(H,172,201)(H,173,216)(H,174,212)(H,175,211)(H,176,209)(H,177,221)(H,178,218)(H,179,219)(H,180,220)(H,181,210)(H,182,222)(H,183,214)(H,184,213)(H,185,215)(H,186,217)(H,204,205)(H4,150,151,165)(H4,152,153,166)(H4,154,155,167)(H4,156,157,168)/t89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,119-/m1/s1" CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCNC(=O)CCNC(=O)CCNC(=O)Cn1ccnc1[N+](=O)[O-])NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCNC(=O)CCNC(=O)CCNC(=O)Cn1ccnc1[N+](=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)CCNC(=O)CC[C@@H](C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(N)=O CCC(C)C(NC(=O)C(CCCCNC(=O)CCNC(=O)CCNC(=O)Cn1ccnc1[N+](=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCNC(=O)CCNC(=O)CCNC(=O)Cn1ccnc1[N+](=O)[O-])NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)CCNC(=O)CCC(C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(N)=O ZMOFASPUHYSEDP-NMUVMTTQSA-N . PDC_00505 "XGLRKRLRKFRNKIKEK - 1,4,7-Triazacyclononane-1-glutaric acid-4,7-acetic acid conjugate 1" Investigative . 2666.356 . C122H221N39O27 1094.5 2664.711913 -7.5597 188 33 38 93 "InChI=1S/C122H221N39O27/c1-16-75(6)99(114(184)154-80(39-23-28-53-126)102(172)153-86(45-48-96(166)167)108(178)145-77(100(129)170)36-20-25-50-123)158-109(179)81(40-24-29-54-127)149-113(183)90(69-92(128)162)157-107(177)85(44-33-58-142-119(136)137)152-112(182)89(68-76-34-18-17-19-35-76)156-105(175)79(38-22-27-52-125)147-104(174)83(42-31-56-140-117(132)133)151-111(181)88(67-74(4)5)155-106(176)84(43-32-57-141-118(134)135)148-101(171)78(37-21-26-51-124)146-103(173)82(41-30-55-139-116(130)131)150-110(180)87(66-73(2)3)144-95(165)70-143-94(164)49-59-138-93(163)47-46-91(115(185)188-122(13,14)15)161-64-62-159(71-97(168)186-120(7,8)9)60-61-160(63-65-161)72-98(169)187-121(10,11)12/h17-19,34-35,73-75,77-91,99H,16,20-33,36-72,123-127H2,1-15H3,(H2,128,162)(H2,129,170)(H,138,163)(H,143,164)(H,144,165)(H,145,178)(H,146,173)(H,147,174)(H,148,171)(H,149,183)(H,150,180)(H,151,181)(H,152,182)(H,153,172)(H,154,184)(H,155,176)(H,156,175)(H,157,177)(H,158,179)(H,166,167)(H4,130,131,139)(H4,132,133,140)(H4,134,135,141)(H4,136,137,142)/t75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,99-/m1/s1" CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)CCNC(=O)CC[C@@H](C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)CCNC(=O)CCC(C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(N)=O VCZTUEMQDQVDER-LVUNIPSMSA-N . PDC_00506 XGLRKRLRKFRNKIKEK - 2-Nitro-1H-imidazole-1-acetic acid conjugate 2 Investigative . . . . . . . . . . . . . . . . PDC_00507 XGLRKRLRKFRNKIKEK - 2-Nitro-1H-imidazole-1-acetic acid conjugate 1 Investigative . 3149.447764 . C132H220CuN49O37- 1335.47 3147.614287 -17.3876 219 37 50 113 . CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCNC(=O)CCNC(=O)CCNC(=O)Cn1ccnc1[N+](=O)[O-])NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCNC(=O)CCNC(=O)CCNC(=O)Cn1ccnc1[N+](=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)CCNC(=O)CC[C@H]1C(=O)[O-]->[64Cu+2]2345<-[O-]C(=O)CN->26CCN->3(CC(=O)[O-]->4)CCN->51CC6)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(N)=O CCC(C)C(NC(=O)C(CCCCNC(=O)CCNC(=O)CCNC(=O)Cn1ccnc1[N+](=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCNC(=O)CCNC(=O)CCNC(=O)Cn1ccnc1[N+](=O)[O-])NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)CCNC(=O)CCC1C(=O)[O-]->[Cu+2]2345<-[O-]C(=O)CN->26CCN->3(CC(=O)[O-]->4)CCN->51CC6)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(N)=O . . PDC_00508 Amyloid disrupting peptide - Α-Cyano-4-hydroxycinnamic acid conjugate 1 Investigative . 979.058 . C46H62N10O14 397.67 978.4446967 -2.89162 70 13 14 28 "InChI=1S/C46H62N10O14/c1-6-25(4)38(45(68)53-31(16-24(2)3)42(65)54-34(22-57)44(67)55-35(23-58)46(69)70)56-39(62)26(5)50-37(61)21-49-41(64)32(18-27-10-8-7-9-11-27)52-43(66)33(19-36(48)60)51-40(63)29(20-47)17-28-12-14-30(59)15-13-28/h7-15,17,24-26,31-35,38,57-59H,6,16,18-19,21-23H2,1-5H3,(H2,48,60)(H,49,64)(H,50,61)(H,51,63)(H,52,66)(H,53,68)(H,54,65)(H,55,67)(H,56,62)(H,69,70)/t25-,26-,31-,32-,33-,34-,35-,38-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)C(C#N)=Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(C#N)=Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O BDEHIECKZJXHSA-GZLFKYFISA-N . PDC_00509 Amyloid disrupting peptide - Α-Cyano-4-hydroxycinnamic acid conjugate 2 Investigative . 979.058 . C46H62N10O14 397.67 978.4446967 -2.89162 70 13 14 28 "InChI=1S/C46H62N10O14/c1-6-25(4)38(45(68)53-31(15-24(2)3)42(65)54-34(22-57)44(67)55-35(23-58)46(69)70)56-39(62)26(5)50-37(61)21-49-41(64)32(18-27-11-8-7-9-12-27)52-43(66)33(19-36(48)60)51-40(63)29(20-47)16-28-13-10-14-30(59)17-28/h7-14,16-17,24-26,31-35,38,57-59H,6,15,18-19,21-23H2,1-5H3,(H2,48,60)(H,49,64)(H,50,61)(H,51,63)(H,52,66)(H,53,68)(H,54,65)(H,55,67)(H,56,62)(H,69,70)/t25-,26-,31-,32-,33-,34-,35-,38-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)C(C#N)=Cc1cccc(O)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(C#N)=Cc1cccc(O)c1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O XVFOURYGPIWBKK-GZLFKYFISA-N . PDC_00510 Amyloid disrupting peptide - Sulfosalicylic acid conjugate Investigative . 1008.074 . C43H61N9O17S 428.25 1007.390612 -3.9383 70 14 15 28 "InChI=1S/C43H61N9O17S/c1-6-22(4)35(42(64)49-27(14-21(2)3)39(61)50-30(19-53)41(63)51-31(20-54)43(65)66)52-36(58)23(5)46-34(57)18-45-38(60)28(15-24-10-8-7-9-11-24)48-40(62)29(17-33(44)56)47-37(59)26-16-25(70(67,68)69)12-13-32(26)55/h7-13,16,21-23,27-31,35,53-55H,6,14-15,17-20H2,1-5H3,(H2,44,56)(H,45,60)(H,46,57)(H,47,59)(H,48,62)(H,49,64)(H,50,61)(H,51,63)(H,52,58)(H,65,66)(H,67,68,69)/t22-,23-,27-,28-,29-,30-,31-,35-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(S(=O)(=O)O)ccc1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1cc(S(=O)(=O)O)ccc1O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O MGZUISJVYGGYFE-LSOANUJPSA-N . PDC_00511 Amyloid disrupting peptide - Mellitic acid conjugate Investigative . 1132.056 . C48H61N9O23 540.15 1131.388029 -4.3996 80 17 17 32 "InChI=1S/C48H61N9O23/c1-6-19(4)35(42(68)54-22(12-18(2)3)38(64)55-25(16-58)40(66)56-26(17-59)43(69)70)57-36(62)20(5)51-28(61)15-50-37(63)23(13-21-10-8-7-9-11-21)52-39(65)24(14-27(49)60)53-41(67)29-30(44(71)72)32(46(75)76)34(48(79)80)33(47(77)78)31(29)45(73)74/h7-11,18-20,22-26,35,58-59H,6,12-17H2,1-5H3,(H2,49,60)(H,50,63)(H,51,61)(H,52,65)(H,53,67)(H,54,68)(H,55,64)(H,56,66)(H,57,62)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t19-,20-,22-,23-,24-,25-,26-,35-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O ATOKGRKPAYZNBX-XWEOHLRVSA-N . PDC_00512 Amyloid disrupting peptide - Pyromellitic acid conjugate Investigative . 1044.038 . C46H61N9O19 465.55 1043.408371 -3.796 74 15 15 30 "InChI=1S/C46H61N9O19/c1-6-21(4)35(42(66)52-28(12-20(2)3)39(63)53-31(18-56)41(65)54-32(19-57)46(73)74)55-36(60)22(5)49-34(59)17-48-38(62)29(13-23-10-8-7-9-11-23)51-40(64)30(16-33(47)58)50-37(61)24-14-26(44(69)70)27(45(71)72)15-25(24)43(67)68/h7-11,14-15,20-22,28-32,35,56-57H,6,12-13,16-19H2,1-5H3,(H2,47,58)(H,48,62)(H,49,59)(H,50,61)(H,51,64)(H,52,66)(H,53,63)(H,54,65)(H,55,60)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t21-,22-,28-,29-,30-,31-,32-,35-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O NIGBHXKYBFKMIP-RLHCMTBVSA-N . PDC_00514 "Amyloid disrupting peptide - 4-(Chlorocarbonyl)-1,2-benzenedicarboxylic acid conjugate" Investigative . 1000.029 . C45H61N9O17 428.25 999.4185415 -3.4942 71 14 14 29 "InChI=1S/C45H61N9O17/c1-6-22(4)35(42(65)51-28(14-21(2)3)39(62)52-31(19-55)41(64)53-32(20-56)45(70)71)54-36(59)23(5)48-34(58)18-47-38(61)29(15-24-10-8-7-9-11-24)50-40(63)30(17-33(46)57)49-37(60)25-12-13-26(43(66)67)27(16-25)44(68)69/h7-13,16,21-23,28-32,35,55-56H,6,14-15,17-20H2,1-5H3,(H2,46,57)(H,47,61)(H,48,58)(H,49,60)(H,50,63)(H,51,65)(H,52,62)(H,53,64)(H,54,59)(H,66,67)(H,68,69)(H,70,71)/t22-,23-,28-,29-,30-,31-,32-,35-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O HHGLCMZRMLZOSC-CBTREZALSA-N . PDC_00515 "Amyloid disrupting peptide - 1,3,5-Benzenetricarboxylic acid conjugate" Investigative . 1000.029 . C45H61N9O17 428.25 999.4185415 -3.4942 71 14 14 29 "InChI=1S/C45H61N9O17/c1-6-22(4)35(42(65)51-28(12-21(2)3)39(62)52-31(19-55)41(64)53-32(20-56)45(70)71)54-36(59)23(5)48-34(58)18-47-38(61)29(13-24-10-8-7-9-11-24)50-40(63)30(17-33(46)57)49-37(60)25-14-26(43(66)67)16-27(15-25)44(68)69/h7-11,14-16,21-23,28-32,35,55-56H,6,12-13,17-20H2,1-5H3,(H2,46,57)(H,47,61)(H,48,58)(H,49,60)(H,50,63)(H,51,65)(H,52,62)(H,53,64)(H,54,59)(H,66,67)(H,68,69)(H,70,71)/t22-,23-,28-,29-,30-,31-,32-,35-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(C(=O)O)cc(C(=O)O)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1cc(C(=O)O)cc(C(=O)O)c1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O UTDRLZAEWJYTLQ-CBTREZALSA-N . PDC_00516 Amyloid disrupting peptide - Terephthalic acid conjugate Investigative . 956.02 . C44H61N9O15 390.95 955.4287123 -3.1924 68 13 13 28 "InChI=1S/C44H61N9O15/c1-6-23(4)35(42(64)50-28(16-22(2)3)39(61)51-31(20-54)41(63)52-32(21-55)44(67)68)53-36(58)24(5)47-34(57)19-46-38(60)29(17-25-10-8-7-9-11-25)49-40(62)30(18-33(45)56)48-37(59)26-12-14-27(15-13-26)43(65)66/h7-15,22-24,28-32,35,54-55H,6,16-21H2,1-5H3,(H2,45,56)(H,46,60)(H,47,57)(H,48,59)(H,49,62)(H,50,64)(H,51,61)(H,52,63)(H,53,58)(H,65,66)(H,67,68)/t23-,24-,28-,29-,30-,31-,32-,35-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O HQABXSUUYNEMAB-PCTRPPDASA-N . PDC_00518 "Autoinducing peptide (AIP) 1 - (T-4)-[2-[4-azido-1-(4-iodo-3,5-dimethyl-2H-pyrrol-2-ylidene-κN)butyl]-4-iodo-3,5-dimethyl-1H-pyrrolato-κN]difluoro-boron conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00519 Autoinducing peptide (AIP) 1 - 4-Pentynoic acid conjugate 1 Investigative . 758.918 . C37H58N8O9 254.33 758.4326754 -1.8661 54 8 11 21 "InChI=1S/C37H58N8O9/c1-3-4-18-52-19-20-53-21-22-54-25-32(46)42-31-24-40-34(48)28(14-8-10-16-38)43-35(49)29(15-9-11-17-39)44-36(50)30(23-27-12-6-5-7-13-27)45-33(47)26(2)41-37(31)51/h1,5-7,12-13,26,28-31H,4,8-11,14-25,38-39H2,2H3,(H,40,48)(H,41,51)(H,42,46)(H,43,49)(H,44,50)(H,45,47)/t26-,28-,29-,30-,31-/m0/s1" C#CCCOCCOCCOCC(=O)N[C@H]1CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O C#CCCOCCOCCOCC(=O)NC1CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O XFSUNKWCTNAJHW-PZBSVLGOSA-N . PDC_00520 Autoinducing peptide (AIP) 1 - 4-Pentynoic acid conjugate 2 Investigative . 776.933 . C37H60N8O10 288.55 776.4432401 -1.9526 55 9 12 31 "InChI=1S/C37H60N8O10/c1-3-4-18-53-19-20-54-21-22-55-25-32(46)42-31(24-40)36(50)41-26(2)33(47)45-30(23-27-12-6-5-7-13-27)35(49)43-28(14-8-10-16-38)34(48)44-29(37(51)52)15-9-11-17-39/h1,5-7,12-13,26,28-31H,4,8-11,14-25,38-40H2,2H3,(H,41,50)(H,42,46)(H,43,49)(H,44,48)(H,45,47)(H,51,52)/t26-,28-,29-,30-,31-/m0/s1" C#CCCOCCOCCOCC(=O)N[C@@H](CN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O C#CCCOCCOCCOCC(=O)NC(CN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O VHEWMLSMBJLHBI-PZBSVLGOSA-N . PDC_00521 Autoinducing peptide (AIP) 1 - 4-Pentynoic acid conjugate 3 Investigative . 640.786 . C32H48N8O6 226.64 640.3696813 -1.5258 46 8 8 13 "InChI=1S/C32H48N8O6/c1-3-4-16-27(41)37-26-20-35-29(43)23(14-8-10-17-33)38-30(44)24(15-9-11-18-34)39-31(45)25(19-22-12-6-5-7-13-22)40-28(42)21(2)36-32(26)46/h1,5-7,12-13,21,23-26H,4,8-11,14-20,33-34H2,2H3,(H,35,43)(H,36,46)(H,37,41)(H,38,44)(H,39,45)(H,40,42)/t21-,23-,24-,25-,26-/m0/s1" C#CCCC(=O)N[C@H]1CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O C#CCCC(=O)NC1CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O NWLJCYXAACBVCO-GKKOWRRISA-N . PDC_00522 Autoinducing peptide (AIP) 1 - 4-Pentynoic acid conjugate 4 Investigative . 658.801 . C32H50N8O7 260.86 658.3802459 -1.6123 47 9 9 23 "InChI=1S/C32H50N8O7/c1-3-4-16-27(41)37-26(20-35)31(45)36-21(2)28(42)40-25(19-22-12-6-5-7-13-22)30(44)38-23(14-8-10-17-33)29(43)39-24(32(46)47)15-9-11-18-34/h1,5-7,12-13,21,23-26H,4,8-11,14-20,33-35H2,2H3,(H,36,45)(H,37,41)(H,38,44)(H,39,43)(H,40,42)(H,46,47)/t21-,23-,24-,25-,26-/m0/s1" C#CCCC(=O)N[C@@H](CN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O C#CCCC(=O)NC(CN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O RBSUPCCUPIBWAK-GKKOWRRISA-N . PDC_00523 Autoinducing peptide (AIP) 2 - 4-Pentynoic acid conjugate Investigative . 657.838 . C32H47N7O6S 214.61 657.3308532 -0.3822 46 7 9 13 "InChI=1S/C32H47N7O6S/c1-3-4-16-27(40)36-26-20-46-32(45)24(15-9-11-18-34)38-29(42)23(14-8-10-17-33)37-30(43)25(19-22-12-6-5-7-13-22)39-28(41)21(2)35-31(26)44/h1,5-7,12-13,21,23-26H,4,8-11,14-20,33-34H2,2H3,(H,35,44)(H,36,40)(H,37,43)(H,38,42)(H,39,41)/t21-,23-,24-,25-,26-/m0/s1" C#CCCC(=O)N[C@H]1CSC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O C#CCCC(=O)NC1CSC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O VKWVGIBLWQCDQX-GKKOWRRISA-N . PDC_00524 "Autoinducing peptide (AIP) 2 - (T-4)-[2-[4-azido-1-(4-iodo-3,5-dimethyl-2H-pyrrol-2-ylidene-κN)butyl]-4-iodo-3,5-dimethyl-1H-pyrrolato-κN]difluoro-boron conjugate" Investigative . 835.001 . C40H54N10O8S 295.49 834.3846797 -0.6435 59 10 12 24 "InChI=1S/C40H54N10O8S/c1-3-4-16-33(51)45-31(23-59)38(56)44-24(2)35(53)48-30(21-25-12-6-5-7-13-25)37(55)46-28(14-8-10-19-41)36(54)47-29(15-9-11-20-42)39(57)50-32-22-26(34(43)52)17-18-27(32)49-40(50)58/h1,5-7,12-13,17-18,22,24,28-31,59H,4,8-11,14-16,19-21,23,41-42H2,2H3,(H2,43,52)(H,44,56)(H,45,51)(H,46,55)(H,47,54)(H,48,53)(H,49,58)/t24-,28-,29-,30-,31-/m0/s1" C#CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)n1c(=O)[nH]c2ccc(C(N)=O)cc21 C#CCCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)n1c(=O)[nH]c2ccc(C(N)=O)cc21 QCAOARXZEYUHTR-WWMNZPEASA-N . PDC_00525 "Autoinducing peptide (AIP) 3 - (T-4)-[2-[4-azido-1-(4-iodo-3,5-dimethyl-2H-pyrrol-2-ylidene-κN)butyl]-4-iodo-3,5-dimethyl-1H-pyrrolato-κN]difluoro-boron conjugate 1" Investigative . 1062.265 . C50H71N13O11S 396.78 1061.511671 -1.7524 75 13 15 32 "InChI=1S/C50H71N13O11S/c1-5-7-19-40(65)62-41(28(3)6-2)48(72)59-36(26-39(53)64)46(70)60-37(27-75)47(71)55-29(4)43(67)58-35(24-30-15-9-8-10-16-30)45(69)56-33(17-11-13-22-51)44(68)57-34(18-12-14-23-52)49(73)63-38-25-31(42(54)66)20-21-32(38)61-50(63)74/h1,8-10,15-16,20-21,25,28-29,33-37,41,75H,6-7,11-14,17-19,22-24,26-27,51-52H2,2-4H3,(H2,53,64)(H2,54,66)(H,55,71)(H,56,69)(H,57,68)(H,58,67)(H,59,72)(H,60,70)(H,61,74)(H,62,65)/t28-,29-,33-,34-,35-,36-,37-,41-/m0/s1" C#CCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)n1c(=O)[nH]c2ccc(C(N)=O)cc21)[C@@H](C)CC C#CCCC(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)n1c(=O)[nH]c2ccc(C(N)=O)cc21)C(C)CC DFSHXVZFHADTQF-HCMDYDKYSA-N . PDC_00526 Autoinducing peptide (AIP) 1 - Fluorescent xanthylium dye conjugate Investigative . 1400.714 . C67H95N14O15S2+ 403.36 1399.653727 3.1 98 10 20 36 "InChI=1S/C67H94N14O15S2/c1-6-79(7-2)48-22-25-51-58(40-48)96-59-41-49(80(8-3)9-4)23-26-52(59)62(51)53-27-24-50(42-60(53)98(90,91)92)97(88,89)71-31-33-93-35-37-95-38-36-94-34-32-81-44-47(77-78-81)21-28-61(82)73-57-43-70-64(84)54(19-13-15-29-68)74-65(85)55(20-14-16-30-69)75-66(86)56(39-46-17-11-10-12-18-46)76-63(83)45(5)72-67(57)87/h10-12,17-18,22-27,40-42,44-45,54-57,71H,6-9,13-16,19-21,28-39,43,68-69H2,1-5H3,(H6-,70,72,73,74,75,76,82,83,84,85,86,87,90,91,92)/p+1/t45-,54-,55-,56-,57-/m0/s1" CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CCC(=O)N[C@H]5CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](C)NC5=O)nn4)cc3S(=O)(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1 CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CCC(=O)NC5CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc6ccccc6)NC(=O)C(C)NC5=O)nn4)cc3S(=O)(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1 ZLJYYYFVNQTEHD-WFDUAKBBSA-O . PDC_00527 Autoinducing peptide (AIP) 2 - Fluorescent xanthylium dye conjugate Investigative . 1417.766 . C67H94N13O15S3+ 391.33 1416.614899 4.2436 98 9 21 36 "InChI=1S/C67H93N13O15S3/c1-6-78(7-2)48-22-25-51-58(40-48)95-59-41-49(79(8-3)9-4)23-26-52(59)62(51)53-27-24-50(42-60(53)98(89,90)91)97(87,88)70-31-33-92-35-37-94-38-36-93-34-32-80-43-47(76-77-80)21-28-61(81)72-57-44-96-67(86)55(20-14-16-30-69)74-64(83)54(19-13-15-29-68)73-65(84)56(39-46-17-11-10-12-18-46)75-63(82)45(5)71-66(57)85/h10-12,17-18,22-27,40-43,45,54-57,70H,6-9,13-16,19-21,28-39,44,68-69H2,1-5H3,(H5-,71,72,73,74,75,81,82,83,84,85,89,90,91)/p+1/t45-,54-,55-,56-,57-/m0/s1" CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CCC(=O)N[C@H]5CSC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](C)NC5=O)nn4)cc3S(=O)(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1 CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CCC(=O)NC5CSC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc6ccccc6)NC(=O)C(C)NC5=O)nn4)cc3S(=O)(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1 FGAKMAVQIGYGPI-WFDUAKBBSA-O . PDC_00528 Autoinducing peptide (AIP) 3 - Fluorescent xanthylium dye conjugate Investigative . 1645.03 . C77H111N16O18S3+ 492.62 1643.74189 3.1347 114 12 24 44 "InChI=1S/C77H110N16O18S3/c1-8-49(6)70(76(101)86-62(46-67(80)94)74(99)87-63-48-112-77(102)60(23-17-19-33-79)84-72(97)59(22-16-18-32-78)83-73(98)61(42-51-20-14-13-15-21-51)85-71(96)50(7)82-75(63)100)88-68(95)31-24-52-47-93(90-89-52)35-37-109-39-41-110-40-38-108-36-34-81-113(103,104)55-27-30-58(66(45-55)114(105,106)107)69-56-28-25-53(91(9-2)10-3)43-64(56)111-65-44-54(26-29-57(65)69)92(11-4)12-5/h13-15,20-21,25-30,43-45,47,49-50,59-63,70,81H,8-12,16-19,22-24,31-42,46,48,78-79H2,1-7H3,(H9-,80,82,83,84,85,86,87,88,94,95,96,97,98,99,100,101,105,106,107)/p+1/t49-,50-,59-,60-,61-,62-,63-,70-/m0/s1" CC[C@H](C)[C@H](NC(=O)CCc1cn(CCOCCOCCOCCNS(=O)(=O)c2ccc(-c3c4ccc(N(CC)CC)cc4[o+]c4cc(N(CC)CC)ccc34)c(S(=O)(=O)O)c2)nn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O CCC(C)C(NC(=O)CCc1cn(CCOCCOCCOCCNS(=O)(=O)c2ccc(-c3c4ccc(N(CC)CC)cc4[o+]c4cc(N(CC)CC)ccc34)c(S(=O)(=O)O)c2)nn1)C(=O)NC(CC(N)=O)C(=O)NC1CSC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O PGCWXHLMVYOFEY-USAOBPGYSA-O . PDC_00529 "Autoinducing peptide (AIP) 3 - (T-4)-[2-[4-azido-1-(4-iodo-3,5-dimethyl-2H-pyrrol-2-ylidene-κN)butyl]-4-iodo-3,5-dimethyl-1H-pyrrolato-κN]difluoro-boron conjugate 2" Investigative . 885.102 . C42H64N10O9S 315.9 884.4578446 -1.4911 62 10 12 21 "InChI=1S/C42H64N10O9S/c1-5-7-19-34(54)52-35(25(3)6-2)41(60)50-31(23-33(45)53)39(58)51-32-24-62-42(61)29(18-12-14-21-44)48-37(56)28(17-11-13-20-43)47-38(57)30(22-27-15-9-8-10-16-27)49-36(55)26(4)46-40(32)59/h1,8-10,15-16,25-26,28-32,35H,6-7,11-14,17-24,43-44H2,2-4H3,(H2,45,53)(H,46,59)(H,47,57)(H,48,56)(H,49,55)(H,50,60)(H,51,58)(H,52,54)/t25-,26-,28-,29-,30-,31-,32-,35-/m0/s1" C#CCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC C#CCCC(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC1CSC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O)C(C)CC UAEIPUJNUYUHNB-IYHSVJQMSA-N . PDC_00530 [C(WR)4K2(b-A)] - Doxorubicin & Curcumine conjugate Investigative . 2991.414 . C147H184N32O33S2 1055.61 2989.314498 4.33947 214 35 40 64 "InChI=1S/C147H184N32O33S2/c1-6-61-209-146(204)163-55-18-16-36-98-131(193)169-100(37-21-56-159-142(149)150)133(195)176-107(67-84-75-166-96-33-13-9-28-90(84)96)139(201)172-101(38-22-57-160-143(151)152)134(196)177-105(65-82-73-164-94-31-11-7-26-88(82)94)137(199)170-99(35-15-17-54-157-119(186)53-60-158-118(185)43-20-44-120(187)211-111-52-48-81(64-114(111)208-5)46-50-87(182)69-86(181)49-45-80-47-51-110(183)113(63-80)207-4)132(194)175-106(66-83-74-165-95-32-12-8-27-89(83)95)138(200)171-102(39-23-58-161-144(153)154)135(197)178-108(68-85-76-167-97-34-14-10-29-91(85)97)140(202)173-103(40-24-59-162-145(155)156)136(198)179-109(141(203)174-98)78-214-213-62-25-42-117(148)168-104-70-121(210-79(2)126(104)188)212-115-72-147(205,116(184)77-180)71-93-123(115)130(192)125-124(128(93)190)127(189)92-30-19-41-112(206-3)122(92)129(125)191/h6-14,19,26-34,41,45-52,63-64,69,73-76,79,98-109,115,121,126,164-167,180,182-183,188,190,192,205H,1,15-18,20-25,35-40,42-44,53-62,65-68,70-72,77-78H2,2-5H3,(H2,148,168)(H,157,186)(H,158,185)(H,163,204)(H,169,193)(H,170,199)(H,171,200)(H,172,201)(H,173,202)(H,174,203)(H,175,194)(H,176,195)(H,177,196)(H,178,197)(H,179,198)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)(H4,155,156,162)/b49-45+,50-46+,87-69-/t79-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,115-,121-,126+,147-/m0/s1" C=CCOC(=O)NCCCC[C@@H]1NC(=O)[C@H](CSSCCCC(=N)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCNC(=O)CCCC(=O)Oc2ccc(/C=C/C(O)=C/C(=O)/C=C/c3ccc(O)c(OC)c3)cc2OC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC1=O C=CCOC(=O)NCCCCC1NC(=O)C(CSSCCCC(=N)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCCNC(=O)CCNC(=O)CCCC(=O)Oc2ccc(C=CC(O)=CC(=O)C=Cc3ccc(O)c(OC)c3)cc2OC)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC1=O BDIOFZVHIQRJBP-RKTBEBJPSA-N . PDC_00531 [C(WR)4K2(b-A)] - Doxorubicin conjugate Investigative . 2526.944 . C121H160N32O25S2 950.24 2525.167381 -0.05433 180 33 33 51 "InChI=1S/C121H160N32O25S2/c1-4-48-176-120(173)137-43-16-14-33-78-105(162)143-80(34-18-44-133-116(124)125)107(164)150-87(52-66-59-140-76-30-11-7-25-70(66)76)113(170)146-81(35-19-45-134-117(126)127)108(165)151-85(50-64-57-138-74-28-9-5-23-68(64)74)111(168)144-79(32-13-15-42-132-94(156)40-41-122)106(163)149-86(51-65-58-139-75-29-10-6-24-69(65)75)112(169)145-82(36-20-46-135-118(128)129)109(166)152-88(53-67-60-141-77-31-12-8-26-71(67)77)114(171)147-83(37-21-47-136-119(130)131)110(167)153-89(115(172)148-78)62-180-179-49-22-39-93(123)142-84-54-95(177-63(2)100(84)157)178-91-56-121(174,92(155)61-154)55-73-97(91)104(161)99-98(102(73)159)101(158)72-27-17-38-90(175-3)96(72)103(99)160/h4-12,17,23-31,38,57-60,63,78-89,91,95,100,138-141,154,157,159,161,174H,1,13-16,18-22,32-37,39-56,61-62,122H2,2-3H3,(H2,123,142)(H,132,156)(H,137,173)(H,143,162)(H,144,168)(H,145,169)(H,146,170)(H,147,171)(H,148,172)(H,149,163)(H,150,164)(H,151,165)(H,152,166)(H,153,167)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)(H4,130,131,136)/t63-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,91-,95-,100+,121-/m0/s1" C=CCOC(=O)NCCCC[C@@H]1NC(=O)[C@H](CSSCCCC(=N)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC1=O C=CCOC(=O)NCCCCC1NC(=O)C(CSSCCCC(=N)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCCNC(=O)CCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC1=O DFXPPKRLOOLIKL-MKYLEUJVSA-N . PDC_00532 Antimicrobial peptides (AMP) 1 - Tobramycin conjugate Investigative . 2280.626 . C103H162N32O27 1040.81 2279.228718 -10.5834 162 34 35 68 "InChI=1S/C103H162N32O27/c1-5-49(3)80(135-92(150)66(30-32-75(110)138)127-87(145)61(26-16-36-119-101(113)114)124-77(140)33-34-78(141)158-48-73-82(142)79(112)83(143)100(160-73)162-86-57(107)42-56(106)85(84(86)144)161-99-58(108)43-71(136)72(45-105)159-99)96(154)129-62(25-14-15-35-104)91(149)134-81(50(4)6-2)97(155)132-68(40-52-46-122-59-23-12-10-21-54(52)59)94(152)130-67(39-51-19-8-7-9-20-51)93(151)128-65(29-31-74(109)137)90(148)131-69(44-76(111)139)95(153)126-63(27-17-37-120-102(115)116)88(146)125-64(28-18-38-121-103(117)118)89(147)133-70(98(156)157)41-53-47-123-60-24-13-11-22-55(53)60/h7-13,19-24,46-47,49-50,56-58,61-73,79-86,99-100,122-123,136,142-144H,5-6,14-18,25-45,48,104-108,112H2,1-4H3,(H2,109,137)(H2,110,138)(H2,111,139)(H,124,140)(H,125,146)(H,126,153)(H,127,145)(H,128,151)(H,129,154)(H,130,152)(H,131,148)(H,132,155)(H,133,147)(H,134,149)(H,135,150)(H,156,157)(H4,113,114,119)(H4,115,116,120)(H4,117,118,121)/t49-,50-,56-,57+,58+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,79-,80-,81-,82+,83+,84-,85+,86-,99+,100+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)CCC(=O)OCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)CC3N)C2O)C(O)C(N)C1O)C(C)CC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O OAFIDZUEOISFHJ-RPCSKNLASA-N . PDC_00533 Antimicrobial peptides (AMP) 2 - Tobramycin conjugate Investigative . 2134.393 . C92H148N32O27 1040.81 2133.119167 -13.6094 151 34 35 64 "InChI=1S/C92H148N32O27/c1-3-42(2)72(86(144)121-54(19-11-29-109-91(104)105)79(137)117-52(17-8-9-27-93)78(136)114-40-69(131)116-59(32-44-38-112-51-16-7-5-14-46(44)51)84(142)119-55(21-23-64(98)126)81(139)122-57(87(145)146)20-12-30-110-92(106)107)124-82(140)56(22-24-65(99)127)120-85(143)60(35-66(100)128)123-80(138)53(18-10-28-108-90(102)103)118-83(141)58(31-43-37-111-50-15-6-4-13-45(43)50)115-68(130)39-113-67(129)25-26-70(132)147-41-63-73(133)71(101)74(134)89(149-63)151-77-48(96)33-47(95)76(75(77)135)150-88-49(97)34-61(125)62(36-94)148-88/h4-7,13-16,37-38,42,47-49,52-63,71-77,88-89,111-112,125,133-135H,3,8-12,17-36,39-41,93-97,101H2,1-2H3,(H2,98,126)(H2,99,127)(H2,100,128)(H,113,129)(H,114,136)(H,115,130)(H,116,131)(H,117,137)(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,139)(H,123,138)(H,124,140)(H,145,146)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t42-,47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,71-,72-,73+,74+,75-,76+,77-,88+,89+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCC(=O)OCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)CC3N)C2O)C(O)C(N)C1O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O JZSPEHYMAJDOLV-FIGOHYSKSA-N . PDC_00534 Antimicrobial peptides (AMP) 3 - Tobramycin conjugate Investigative . 2337.678 . C105H165N33O28 1069.91 2336.250182 -11.4672 166 35 36 70 "InChI=1S/C105H165N33O28/c1-5-50(3)82(99(159)132-66(30-32-76(112)141)91(151)133-67(100(160)161)28-18-38-123-105(119)120)137-93(153)62(25-14-15-35-106)131-98(158)83(51(4)6-2)138-97(157)70(41-54-47-125-61-24-13-11-22-56(54)61)135-94(154)68(39-52-19-8-7-9-20-52)134-92(152)65(29-31-75(111)140)130-96(156)71(44-77(113)142)136-90(150)64(27-17-37-122-104(117)118)128-89(149)63(26-16-36-121-103(115)116)129-95(155)69(40-53-46-124-60-23-12-10-21-55(53)60)127-79(144)48-126-78(143)33-34-80(145)162-49-74-84(146)81(114)85(147)102(164-74)166-88-58(109)42-57(108)87(86(88)148)165-101-59(110)43-72(139)73(45-107)163-101/h7-13,19-24,46-47,50-51,57-59,62-74,81-88,101-102,124-125,139,146-148H,5-6,14-18,25-45,48-49,106-110,114H2,1-4H3,(H2,111,140)(H2,112,141)(H2,113,142)(H,126,143)(H,127,144)(H,128,149)(H,129,155)(H,130,156)(H,131,158)(H,132,159)(H,133,151)(H,134,152)(H,135,154)(H,136,150)(H,137,153)(H,138,157)(H,160,161)(H4,115,116,121)(H4,117,118,122)(H4,119,120,123)/t50-,51-,57-,58+,59+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,81-,82-,83-,84+,85+,86-,87+,88-,101+,102+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCC(=O)OCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)CC3N)C2O)C(O)C(N)C1O)C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O BQCPABGGNNIFQY-OULWVBNNSA-N . PDC_00535 Antimicrobial peptides (AMP) 4 - Tobramycin conjugate Investigative . 2337.678 . C105H165N33O28 1069.91 2336.250182 -11.4672 166 35 36 70 "InChI=1S/C105H165N33O28/c1-5-50(3)82(138-97(157)69(40-53-46-124-60-23-12-10-21-55(53)60)127-79(144)48-126-78(143)33-34-80(145)162-49-74-84(146)81(114)85(147)102(164-74)166-88-58(109)42-57(108)87(86(88)148)165-101-59(110)43-72(139)73(45-107)163-101)98(158)132-64(27-17-37-122-104(117)118)90(150)135-71(44-77(113)142)96(156)131-66(30-32-76(112)141)92(152)134-68(39-52-19-8-7-9-20-52)94(154)129-63(26-16-36-121-103(115)116)89(149)128-62(25-14-15-35-106)93(153)137-83(51(4)6-2)99(159)136-70(41-54-47-125-61-24-13-11-22-56(54)61)95(155)130-65(29-31-75(111)140)91(151)133-67(100(160)161)28-18-38-123-105(119)120/h7-13,19-24,46-47,50-51,57-59,62-74,81-88,101-102,124-125,139,146-148H,5-6,14-18,25-45,48-49,106-110,114H2,1-4H3,(H2,111,140)(H2,112,141)(H2,113,142)(H,126,143)(H,127,144)(H,128,149)(H,129,154)(H,130,155)(H,131,156)(H,132,158)(H,133,151)(H,134,152)(H,135,150)(H,136,159)(H,137,153)(H,138,157)(H,160,161)(H4,115,116,121)(H4,117,118,122)(H4,119,120,123)/t50-,51-,57-,58+,59+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,81-,82-,83-,84+,85+,86-,87+,88-,101+,102+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCC(=O)OCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)CC3N)C2O)C(O)C(N)C1O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)CC MBNFDOLOEBZJRB-OULWVBNNSA-N . PDC_00536 Antimicrobial peptides (AMP) 5 - Tobramycin conjugate Investigative . 2318.683 . C104H164N36O25 1071.24 2317.266835 -11.7453 165 35 37 68 "InChI=1S/C104H164N36O25/c1-5-49(3)80(137-92(153)67(30-32-77(112)143)126-87(148)57(107)23-16-34-121-102(115)116)97(158)130-63(26-14-15-33-105)91(152)136-81(50(4)6-2)98(159)134-70(39-53-46-125-62-25-13-11-22-56(53)62)94(155)131-68(37-51-19-8-7-9-20-51)93(154)129-66(29-31-76(111)142)90(151)133-71(43-78(113)144)96(157)128-64(27-17-35-122-103(117)118)88(149)127-65(28-18-36-123-104(119)120)89(150)132-69(38-52-45-124-61-24-12-10-21-55(52)61)95(156)135-72(99(160)161)40-54-47-140(139-138-54)48-75-82(145)79(114)83(146)101(163-75)165-86-59(109)41-58(108)85(84(86)147)164-100-60(110)42-73(141)74(44-106)162-100/h7-13,19-22,24-25,45-47,49-50,57-60,63-75,79-86,100-101,124-125,141,145-147H,5-6,14-18,23,26-44,48,105-110,114H2,1-4H3,(H2,111,142)(H2,112,143)(H2,113,144)(H,126,148)(H,127,149)(H,128,157)(H,129,154)(H,130,158)(H,131,155)(H,132,150)(H,133,151)(H,134,159)(H,135,156)(H,136,152)(H,137,153)(H,160,161)(H4,115,116,121)(H4,117,118,122)(H4,119,120,123)/t49-,50-,57-,58-,59+,60+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72?,73-,74+,75+,79-,80-,81-,82+,83+,84-,85+,86-,100+,101+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cn(C[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)nn1)C(=O)O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(C)CC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cn(CC2OC(OC3C(N)CC(N)C(OC4OC(CN)C(O)CC4N)C3O)C(O)C(N)C2O)nn1)C(=O)O RNTAVLKQTQMTLH-OPKXODCESA-N . PDC_00537 XFXGX - Aminosteroid conjugate 1 Investigative . 770.024 . C46H63N3O7 131.11 769.4666014 7.4255 56 2 7 11 "InChI=1S/C46H63N3O7/c1-29(50)41-39(26-37-35-19-18-33-25-34(55-30(2)51)20-22-45(33,6)36(35)21-23-46(37,41)7)49(28-40(52)47-27-32-16-12-9-13-17-32)42(53)38(24-31-14-10-8-11-15-31)48-43(54)56-44(3,4)5/h8-17,33-39,41H,18-28H2,1-7H3,(H,47,52)(H,48,54)/t33-,34-,35+,36-,37-,38-,39-,41-,45-,46-/m0/s1" CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](N(CC(=O)NCc3ccccc3)C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)[C@@H]2C(C)=O)C1 CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC(N(CC(=O)NCc3ccccc3)C(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)C2C(C)=O)C1 YQZOHIMSZRYPKD-WKDXCWDLSA-N . PDC_00538 XFXGX - Aminosteroid conjugate 2 Investigative . 756.041 . C46H65N3O6 114.04 755.4873368 8.2465 55 2 6 11 "InChI=1S/C46H65N3O6/c1-30(37-20-21-38-36-19-18-34-27-35(54-31(2)50)22-24-45(34,6)39(36)23-25-46(37,38)7)49(29-41(51)47-28-33-16-12-9-13-17-33)42(52)40(26-32-14-10-8-11-15-32)48-43(53)55-44(3,4)5/h8-17,30,34-40H,18-29H2,1-7H3,(H,47,51)(H,48,53)/t30-,34+,35+,36+,37-,38+,39+,40+,45+,46-/m1/s1" CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)N(CC(=O)NCc4ccccc4)C(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)CC[C@@H]32)C1 CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2C(C)N(CC(=O)NCc2ccccc2)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1 YVJWTMZVAAKHNT-GHTFKSGYSA-N . PDC_00539 XFXGX - Aminosteroid conjugate 3 Investigative . 787.995 . C45H61N3O9 168.41 787.4407805 5.5785 57 3 9 14 "InChI=1S/C45H61N3O9/c1-29(50)35-17-18-36-34(37(20-21-44(35,36)6)45(28-49)22-19-33(24-39(45)52)56-30(2)51)26-48(27-40(53)46-25-32-15-11-8-12-16-32)41(54)38(23-31-13-9-7-10-14-31)47-42(55)57-43(3,4)5/h7-16,33-38,49H,17-28H2,1-6H3,(H,46,53)(H,47,55)/t33-,34-,35+,36-,37-,38-,44+,45-/m0/s1" CC(=O)O[C@H]1CC[C@](CO)([C@H]2CC[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@@H]2CN(CC(=O)NCc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C1 CC(=O)OC1CCC(CO)(C2CCC3(C)C(C(C)=O)CCC3C2CN(CC(=O)NCc2ccccc2)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C1 APUOBZASRBDFTP-DUPLCUNXSA-N . PDC_00540 XFXGX - Aminosteroid conjugate 4 Investigative . 711.988 . C44H61N3O5 104.81 711.4611221 7.8839 52 2 5 10 "InChI=1S/C44H61N3O5/c1-29(48)35-19-20-36-34-18-17-32-26-33(21-23-43(32,5)37(34)22-24-44(35,36)6)47(28-39(49)45-27-31-15-11-8-12-16-31)40(50)38(25-30-13-9-7-10-14-30)46-41(51)52-42(2,3)4/h7-16,32-38H,17-28H2,1-6H3,(H,45,49)(H,46,51)/t32-,33+,34-,35+,36-,37-,38-,43-,44+/m0/s1" CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N(CC(=O)NCc5ccccc5)C(=O)[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C CC(=O)C1CCC2C3CCC4CC(N(CC(=O)NCc5ccccc5)C(=O)C(Cc5ccccc5)NC(=O)OC(C)(C)C)CCC4(C)C3CCC12C INGNBGJGGUEIFN-ZGWXAGMVSA-N . PDC_00541 XFXGX - Aminosteroid conjugate 5 Investigative . 782.167 . C50H75N3O4 87.74 781.5757579 10.7573 57 2 4 14 "InChI=1S/C50H75N3O4/c1-34(2)16-15-17-35(3)41-24-25-42-40-23-22-38-31-39(26-28-49(38,7)43(40)27-29-50(41,42)8)53(33-45(54)51-32-37-20-13-10-14-21-37)46(55)44(30-36-18-11-9-12-19-36)52-47(56)57-48(4,5)6/h9-14,18-21,34-35,38-44H,15-17,22-33H2,1-8H3,(H,51,54)(H,52,56)/t35-,38+,39-,40+,41-,42+,43+,44+,49+,50-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N(CC(=O)NCc5ccccc5)C(=O)[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(N(CC(=O)NCc5ccccc5)C(=O)C(Cc5ccccc5)NC(=O)OC(C)(C)C)CCC4(C)C3CCC12C KJUZKGVYEDIHEW-IAVUVQSASA-N . PDC_00542 Poliargine (R8) 1 - Methotrexate conjugate Investigative . 2723.975 . C112H179N49O32 1406.94 2722.388575 -15.1856 193 43 40 94 "InChI=1S/C112H179N49O32/c1-55(2)49-74(89(177)141-52-77(163)144-60(17-7-41-131-104(114)115)90(178)146-61(18-8-42-132-105(116)117)91(179)147-62(19-9-43-133-106(118)119)92(180)148-63(20-10-44-134-107(120)121)93(181)149-64(21-11-45-135-108(122)123)94(182)150-65(22-12-46-136-109(124)125)95(183)151-66(23-13-47-137-110(126)127)96(184)157-72(102(190)191)24-14-48-138-111(128)129)158-101(189)75(50-56-15-5-4-6-16-56)145-78(164)53-140-88(176)67(30-36-79(165)166)152-98(186)69(32-38-81(169)170)154-100(188)71(34-40-83(173)174)155-99(187)70(33-39-82(171)172)153-97(185)68(31-37-80(167)168)143-76(162)35-29-73(103(192)193)156-87(175)57-25-27-59(28-26-57)161(3)54-58-51-139-86-84(142-58)85(113)159-112(130)160-86/h4-6,15-16,25-28,51,55,60-75H,7-14,17-24,29-50,52-54H2,1-3H3,(H,140,176)(H,141,177)(H,143,162)(H,144,163)(H,145,164)(H,146,178)(H,147,179)(H,148,180)(H,149,181)(H,150,182)(H,151,183)(H,152,186)(H,153,185)(H,154,188)(H,155,187)(H,156,175)(H,157,184)(H,158,189)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,190,191)(H,192,193)(H4,114,115,131)(H4,116,117,132)(H4,118,119,133)(H4,120,121,134)(H4,122,123,135)(H4,124,125,136)(H4,126,127,137)(H4,128,129,138)(H4,113,130,139,159,160)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O UYPGGWRCLIHLLR-DVQPEGLTSA-N . PDC_00543 Penetratine 1 - Methotrexate conjugate Investigative . 2926.446 . C138H205N45O27 1221.57 2924.605156 -6.1027 210 39 39 97 "InChI=1S/C138H205N45O27/c1-8-76(5)111(180-125(199)96(51-54-106(144)185)169-118(192)89(43-28-60-154-135(147)148)163-110(189)73-161-117(191)99(63-75(3)4)174-126(200)100(64-78-31-12-10-13-32-78)164-109(188)72-159-108(187)55-52-98(134(209)210)172-116(190)80-46-48-84(49-47-80)183(7)74-83-71-160-115-113(162-83)114(146)181-138(153)182-115)131(205)171-92(41-22-26-58-141)124(198)179-112(77(6)9-2)132(206)178-103(67-82-70-158-88-38-19-17-36-86(82)88)129(203)175-101(65-79-33-14-11-15-34-79)127(201)170-95(50-53-105(143)184)123(197)177-104(68-107(145)186)130(204)168-94(45-30-62-156-137(151)152)120(194)166-93(44-29-61-155-136(149)150)119(193)165-91(40-21-25-57-140)122(196)176-102(66-81-69-157-87-37-18-16-35-85(81)87)128(202)167-90(39-20-24-56-139)121(195)173-97(133(207)208)42-23-27-59-142/h10-19,31-38,46-49,69-71,75-77,89-104,111-112,157-158H,8-9,20-30,39-45,50-68,72-74,139-142H2,1-7H3,(H2,143,184)(H2,144,185)(H2,145,186)(H,159,187)(H,161,191)(H,163,189)(H,164,188)(H,165,193)(H,166,194)(H,167,202)(H,168,204)(H,169,192)(H,170,201)(H,171,205)(H,172,190)(H,173,195)(H,174,200)(H,175,203)(H,176,196)(H,177,197)(H,178,206)(H,179,198)(H,180,199)(H,207,208)(H,209,210)(H4,147,148,154)(H4,149,150,155)(H4,151,152,156)(H4,146,153,160,181,182)/t76-,77-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)CC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O WJGVOQKFCUTWQL-SHQWTGIHSA-N . PDC_00544 Poliargine (R8) 2 - Methotrexate conjugate Investigative . 2078.4 . C87H144N44O17 1074.94 2077.175609 -11.9336 148 33 30 69 "InChI=1S/C87H144N44O17/c1-45(2)39-59(128-76(144)60(40-46-15-5-4-6-16-46)119-62(133)42-114-61(132)30-29-58(78(147)148)126-67(135)47-25-27-49(28-26-47)131(3)44-48-41-115-66-64(117-48)65(88)129-87(105)130-66)68(136)116-43-63(134)118-50(17-7-31-106-79(89)90)69(137)120-51(18-8-32-107-80(91)92)70(138)121-52(19-9-33-108-81(93)94)71(139)122-53(20-10-34-109-82(95)96)72(140)123-54(21-11-35-110-83(97)98)73(141)124-55(22-12-36-111-84(99)100)74(142)125-56(23-13-37-112-85(101)102)75(143)127-57(77(145)146)24-14-38-113-86(103)104/h4-6,15-16,25-28,41,45,50-60H,7-14,17-24,29-40,42-44H2,1-3H3,(H,114,132)(H,116,136)(H,118,134)(H,119,133)(H,120,137)(H,121,138)(H,122,139)(H,123,140)(H,124,141)(H,125,142)(H,126,135)(H,127,143)(H,128,144)(H,145,146)(H,147,148)(H4,89,90,106)(H4,91,92,107)(H4,93,94,108)(H4,95,96,109)(H4,97,98,110)(H4,99,100,111)(H4,101,102,112)(H4,103,104,113)(H4,88,105,115,129,130)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O SBHQEHVVYMXORU-ZISLDXOSSA-N . PDC_00545 Penetratine 2 - Methotrexate conjugate Investigative . 3197.58 . C144H214N46O38 1437.17 3195.622716 -8.8455 228 45 45 110 "InChI=1S/C144H214N46O38/c1-6-74(3)114(187-132(218)94(44-52-106(150)192)173-122(208)90(37-24-64-161-142(155)156)170-126(212)95(47-55-110(197)198)175-128(214)97(49-57-112(201)202)177-129(215)98(50-58-113(203)204)176-127(213)96(48-56-111(199)200)174-125(211)92(46-54-109(195)196)167-108(194)53-45-100(140(227)228)180-119(205)77-39-41-81(42-40-77)190(5)73-80-72-165-118-116(166-80)117(152)188-144(159)189-118)137(223)179-88(34-17-21-61-147)131(217)186-115(75(4)7-2)138(224)185-103(68-79-71-164-85-31-14-12-29-83(79)85)135(221)182-101(66-76-26-9-8-10-27-76)133(219)178-93(43-51-105(149)191)130(216)184-104(69-107(151)193)136(222)172-91(38-25-65-162-143(157)158)121(207)169-89(36-23-63-160-141(153)154)120(206)168-87(33-16-20-60-146)124(210)183-102(67-78-70-163-84-30-13-11-28-82(78)84)134(220)171-86(32-15-19-59-145)123(209)181-99(139(225)226)35-18-22-62-148/h8-14,26-31,39-42,70-72,74-75,86-104,114-115,163-164H,6-7,15-25,32-38,43-69,73,145-148H2,1-5H3,(H2,149,191)(H2,150,192)(H2,151,193)(H,167,194)(H,168,206)(H,169,207)(H,170,212)(H,171,220)(H,172,222)(H,173,208)(H,174,211)(H,175,214)(H,176,213)(H,177,215)(H,178,219)(H,179,223)(H,180,205)(H,181,209)(H,182,221)(H,183,210)(H,184,216)(H,185,224)(H,186,217)(H,187,218)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,225,226)(H,227,228)(H4,153,154,160)(H4,155,156,161)(H4,157,158,162)(H4,152,159,165,188,189)/t74-,75-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,114-,115-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)CC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O QSJNKBGPOZHYLL-DOEMSKQHSA-N . PDC_00546 Poliargine (R8) 3 - Methotrexate conjugate Investigative . 2349.534 . C93H153N45O28 1290.54 2348.193169 -14.6764 166 39 36 82 "InChI=1S/C93H153N45O28/c1-138(43-45-42-120-69-67(121-45)68(94)136-93(111)137-69)46-20-18-44(19-21-46)70(150)134-60(84(165)166)22-28-61(139)122-54(23-29-62(140)141)78(158)130-56(25-31-64(144)145)80(160)132-58(27-33-66(148)149)82(162)133-57(26-32-65(146)147)81(161)131-55(24-30-63(142)143)79(159)129-52(15-7-39-117-90(105)106)76(156)127-50(13-5-37-115-88(101)102)74(154)125-48(11-3-35-113-86(97)98)72(152)123-47(10-2-34-112-85(95)96)71(151)124-49(12-4-36-114-87(99)100)73(153)126-51(14-6-38-116-89(103)104)75(155)128-53(16-8-40-118-91(107)108)77(157)135-59(83(163)164)17-9-41-119-92(109)110/h18-21,42,47-60H,2-17,22-41,43H2,1H3,(H,122,139)(H,123,152)(H,124,151)(H,125,154)(H,126,153)(H,127,156)(H,128,155)(H,129,159)(H,130,158)(H,131,161)(H,132,160)(H,133,162)(H,134,150)(H,135,157)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,163,164)(H,165,166)(H4,95,96,112)(H4,97,98,113)(H4,99,100,114)(H4,101,102,115)(H4,103,104,116)(H4,105,106,117)(H4,107,108,118)(H4,109,110,119)(H4,94,111,120,136,137)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)O)cc1 MAVIXGVKQDGYSS-YCTCJDRNSA-N . PDC_00547 Penetratine 3 - Methotrexate conjugate Investigative . 2552.005 . C119H179N41O23 1105.17 2550.409751 -5.5935 183 35 35 85 "InChI=1S/C119H179N41O23/c1-6-64(3)94(157-107(173)83(44-47-91(125)162)147-100(166)76(36-23-53-135-116(128)129)142-93(164)48-45-85(115(182)183)150-99(165)67-39-41-71(42-40-67)160(5)63-70-62-140-98-96(141-70)97(127)158-119(134)159-98)112(178)149-79(34-17-21-51-122)106(172)156-95(65(4)7-2)113(179)155-88(58-69-61-139-75-31-14-12-29-73(69)75)110(176)152-86(56-66-26-9-8-10-27-66)108(174)148-82(43-46-90(124)161)105(171)154-89(59-92(126)163)111(177)146-81(38-25-55-137-118(132)133)102(168)144-80(37-24-54-136-117(130)131)101(167)143-78(33-16-20-50-121)104(170)153-87(57-68-60-138-74-30-13-11-28-72(68)74)109(175)145-77(32-15-19-49-120)103(169)151-84(114(180)181)35-18-22-52-123/h8-14,26-31,39-42,60-62,64-65,76-89,94-95,138-139H,6-7,15-25,32-38,43-59,63,120-123H2,1-5H3,(H2,124,161)(H2,125,162)(H2,126,163)(H,142,164)(H,143,167)(H,144,168)(H,145,175)(H,146,177)(H,147,166)(H,148,174)(H,149,178)(H,150,165)(H,151,169)(H,152,176)(H,153,170)(H,154,171)(H,155,179)(H,156,172)(H,157,173)(H,180,181)(H,182,183)(H4,128,129,135)(H4,130,131,136)(H4,132,133,137)(H4,127,134,140,158,159)/t64-,65-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-,95-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)CC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O MIXSJLNPFXDKBU-LOMTWPKPSA-N . PDC_00548 Poliargine (R8) 4 - Methotrexate conjugate Investigative . 1703.959 . C68H118N40O13 958.54 1702.980204 -11.4244 121 29 26 57 "InChI=1S/C68H118N40O13/c1-108(33-35-32-95-49-47(96-35)48(69)106-68(86)107-49)36-20-18-34(19-21-36)50(110)104-45(59(120)121)22-23-46(109)97-37(10-2-24-87-60(70)71)51(111)98-38(11-3-25-88-61(72)73)52(112)99-39(12-4-26-89-62(74)75)53(113)100-40(13-5-27-90-63(76)77)54(114)101-41(14-6-28-91-64(78)79)55(115)102-42(15-7-29-92-65(80)81)56(116)103-43(16-8-30-93-66(82)83)57(117)105-44(58(118)119)17-9-31-94-67(84)85/h18-21,32,37-45H,2-17,22-31,33H2,1H3,(H,97,109)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,116)(H,104,110)(H,105,117)(H,118,119)(H,120,121)(H4,70,71,87)(H4,72,73,88)(H4,74,75,89)(H4,76,77,90)(H4,78,79,91)(H4,80,81,92)(H4,82,83,93)(H4,84,85,94)(H4,69,86,95,106,107)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)O)cc1 WABNALGTJNHYGC-NVAZTIMOSA-N . PDC_00549 Amyloid-beta C-terminal motif 1 - Trolox conjugate Investigative . 1191.501 . C57H94N10O15S 377.99 1190.662083 0.81056 83 13 15 32 "InChI=1S/C57H94N10O15S/c1-18-30(10)44(54(78)60-34(14)48(72)67-45(35(15)68)55(79)80)66-53(77)43(29(8)9)65-52(76)42(28(6)7)63-40(70)25-58-39(69)24-59-51(75)41(27(4)5)64-49(73)37(20-22-83-17)61-50(74)38(23-26(2)3)62-56(81)57(16)21-19-36-33(13)46(71)31(11)32(12)47(36)82-57/h26-30,34-35,37-38,41-45,68,71H,18-25H2,1-17H3,(H,58,69)(H,59,75)(H,60,78)(H,61,74)(H,62,81)(H,63,70)(H,64,73)(H,65,76)(H,66,77)(H,67,72)(H,79,80)/t30-,34-,35+,37-,38-,41-,42-,43-,44-,45-,57?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O BTPOLGXCHMCGKB-RFMHGVQASA-N . PDC_00550 Amyloid-beta C-terminal motif 2 - Trolox conjugate Investigative . 947.141 . C46H74N8O13 319.79 946.5375344 0.04176 67 11 12 23 "InChI=1S/C46H74N8O13/c1-15-23(8)35(43(63)49-27(12)39(59)53-36(28(13)55)44(64)65)52-42(62)34(22(6)7)51-41(61)33(21(4)5)50-31(57)19-47-30(56)18-48-40(60)32(20(2)3)54-45(66)46(14)17-16-29-26(11)37(58)24(9)25(10)38(29)67-46/h20-23,27-28,32-36,55,58H,15-19H2,1-14H3,(H,47,56)(H,48,60)(H,49,63)(H,50,57)(H,51,61)(H,52,62)(H,53,59)(H,54,66)(H,64,65)/t23-,27-,28+,32-,33-,34-,35-,36-,46?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O UTEXBGHWSXSLMC-NVHUGTGYSA-N . PDC_00551 Amyloid-beta C-terminal motif 3 - Trolox conjugate Investigative . 790.956 . C39H62N6O11 261.59 790.4476568 0.78476 56 9 10 18 "InChI=1S/C39H62N6O11/c1-13-19(6)29(36(52)41-23(10)33(49)45-30(24(11)46)37(53)54)44-35(51)28(18(4)5)43-34(50)27(17(2)3)42-26(47)16-40-38(55)39(12)15-14-25-22(9)31(48)20(7)21(8)32(25)56-39/h17-19,23-24,27-30,46,48H,13-16H2,1-12H3,(H,40,55)(H,41,52)(H,42,47)(H,43,50)(H,44,51)(H,45,49)(H,53,54)/t19-,23-,24+,27-,28-,29-,30-,39?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O SAWWRJCRUZPJSR-AWZCEBNLSA-N . PDC_00552 Amyloid-beta C-terminal motif 4 - Trolox conjugate Investigative . 634.771 . C32H50N4O9 203.39 634.3577792 1.52776 45 7 8 13 "InChI=1S/C32H50N4O9/c1-11-15(4)23(29(41)33-19(8)27(39)35-24(20(9)37)30(42)43)34-28(40)22(14(2)3)36-31(44)32(10)13-12-21-18(7)25(38)16(5)17(6)26(21)45-32/h14-15,19-20,22-24,37-38H,11-13H2,1-10H3,(H,33,41)(H,34,40)(H,35,39)(H,36,44)(H,42,43)/t15-,19-,20+,22-,23-,24-,32?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O CCC(C)C(NC(=O)C(NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O VUIUQFAVYFPSCY-WRIDYQAPSA-N . PDC_00553 Amyloid-beta C-terminal motif 5 - Trolox conjugate Investigative . 906.157 . C44H71N7O11S 270.46 905.4932271 1.90936 63 9 11 23 "InChI=1S/C44H71N7O11S/c1-21(2)18-30(48-43(61)44(12)16-14-28-27(11)36(54)25(9)26(10)37(28)62-44)39(56)47-29(15-17-63-13)38(55)50-33(22(3)4)40(57)46-19-31(52)45-20-32(53)49-34(23(5)6)41(58)51-35(24(7)8)42(59)60/h21-24,29-30,33-35,54H,14-20H2,1-13H3,(H,45,52)(H,46,57)(H,47,56)(H,48,61)(H,49,53)(H,50,55)(H,51,58)(H,59,60)/t29-,30-,33-,34-,35-,44?/m0/s1" CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C CSCCC(NC(=O)C(CC(C)C)NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C ZHOPSALMQYGUFS-HZSXMMBBSA-N . PDC_00554 Amyloid-beta C-terminal motif 6 - Trolox conjugate Investigative . 661.797 . C33H51N5O9 212.26 661.3686782 1.14056 47 7 8 14 "InChI=1S/C33H51N5O9/c1-15(2)24(38-32(46)33(10)12-11-21-20(9)27(41)18(7)19(8)28(21)47-33)29(42)35-13-22(39)34-14-23(40)36-25(16(3)4)30(43)37-26(17(5)6)31(44)45/h15-17,24-26,41H,11-14H2,1-10H3,(H,34,39)(H,35,42)(H,36,40)(H,37,43)(H,38,46)(H,44,45)/t24-,25-,26-,33?/m0/s1" Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)O2 Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)O2 LCRJTDOZEXXION-GLXGLSTOSA-N . PDC_00555 Amyloid-beta C-terminal motif 7 - Trolox conjugate Investigative . 505.612 . C26H39N3O7 154.06 505.2788006 1.88356 36 5 6 9 "InChI=1S/C26H39N3O7/c1-12(2)19(23(32)29-20(13(3)4)24(33)34)28-18(30)11-27-25(35)26(8)10-9-17-16(7)21(31)14(5)15(6)22(17)36-26/h12-13,19-20,31H,9-11H2,1-8H3,(H,27,35)(H,28,30)(H,29,32)(H,33,34)/t19-,20-,26?/m0/s1" Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)O2 Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)O2 JAERTAWVXGMZAS-JRPFNRNASA-N . PDC_00556 Amyloid-beta C-terminal motif 8 - Trolox conjugate Investigative . 1090.396 . C53H87N9O13S 328.66 1089.614405 1.94496 76 11 13 29 "InChI=1S/C53H87N9O13S/c1-17-29(10)42(50(71)56-33(14)51(72)73)62-49(70)41(28(8)9)61-48(69)40(27(6)7)59-38(64)24-54-37(63)23-55-47(68)39(26(4)5)60-45(66)35(19-21-76-16)57-46(67)36(22-25(2)3)58-52(74)53(15)20-18-34-32(13)43(65)30(11)31(12)44(34)75-53/h25-29,33,35-36,39-42,65H,17-24H2,1-16H3,(H,54,63)(H,55,68)(H,56,71)(H,57,67)(H,58,74)(H,59,64)(H,60,66)(H,61,69)(H,62,70)(H,72,73)/t29-,33-,35-,36-,39-,40-,41-,42-,53?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(C)C)C(=O)NC(C)C(=O)O MQJGRJLOLBFRRB-LRHZMXMYSA-N . PDC_00557 Amyloid-beta C-terminal motif 9 - Trolox conjugate Investigative . 846.036 . C42H67N7O11 270.46 845.489856 1.17616 60 9 10 20 "InChI=1S/C42H67N7O11/c1-14-22(8)33(39(56)45-26(12)40(57)58)48-38(55)32(21(6)7)47-37(54)31(20(4)5)46-29(51)18-43-28(50)17-44-36(53)30(19(2)3)49-41(59)42(13)16-15-27-25(11)34(52)23(9)24(10)35(27)60-42/h19-22,26,30-33,52H,14-18H2,1-13H3,(H,43,50)(H,44,53)(H,45,56)(H,46,51)(H,47,54)(H,48,55)(H,49,59)(H,57,58)/t22-,26-,30-,31-,32-,33-,42?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(C)C)C(=O)NC(C)C(=O)O WOGRTDZOPNURTM-LCEXRRSYSA-N . PDC_00558 Amyloid-beta C-terminal motif 10 - Trolox conjugate Investigative . 689.851 . C35H55N5O9 212.26 689.3999783 1.91916 49 7 8 15 "InChI=1S/C35H55N5O9/c1-12-18(6)27(32(45)37-22(10)33(46)47)40-31(44)26(17(4)5)39-30(43)25(16(2)3)38-24(41)15-36-34(48)35(11)14-13-23-21(9)28(42)19(7)20(8)29(23)49-35/h16-18,22,25-27,42H,12-15H2,1-11H3,(H,36,48)(H,37,45)(H,38,41)(H,39,43)(H,40,44)(H,46,47)/t18-,22-,25-,26-,27-,35?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(C)C)C(=O)NC(C)C(=O)O YUQHXVFGBLSIRH-AEIDQWRKSA-N . PDC_00559 Amyloid-beta C-terminal motif 11 - Trolox conjugate Investigative . 533.666 . C28H43N3O7 154.06 533.3101007 2.66216 38 5 6 10 "InChI=1S/C28H43N3O7/c1-10-14(4)21(25(34)29-18(8)26(35)36)30-24(33)20(13(2)3)31-27(37)28(9)12-11-19-17(7)22(32)15(5)16(6)23(19)38-28/h13-14,18,20-21,32H,10-12H2,1-9H3,(H,29,34)(H,30,33)(H,31,37)(H,35,36)/t14-,18-,20-,21-,28?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(=O)N[C@@H](C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(=O)NC(C)C(=O)O KJXBMGMAMOVHEP-IJUZUJQTSA-N . PDC_00560 "Cell-penetrating peptide BP16 - (2S,2S)-1,1-bis(pyrid-2-ylmethyl)-2,2-bipyrrolidine ((S,S)-BPBP) conjugate" Investigative . 2595.269 . C136H200N28O23 802.16 2593.534115 5.2935 187 26 33 82 "InChI=1S/C136H200N28O23/c1-11-86(10)118(134(184)161-109(71-85(8)9)130(180)155-101(43-19-27-59-138)124(174)153-104(46-22-30-62-141)127(177)158-107(69-83(4)5)129(179)151-99(119(143)169)41-25-33-65-145-120(170)89-51-55-96-95(74-89)135(185)187-136(96)97-56-53-93(165)75-114(97)186-115-76-94(166)54-57-98(115)136)162-128(178)105(47-23-31-63-142)154-125(175)102(44-20-28-60-139)156-133(183)111(73-88-38-16-13-17-39-88)160-131(181)108(70-84(6)7)159-126(176)103(45-21-29-61-140)152-123(173)100(42-18-26-58-137)149-116(167)79-148-122(172)106(68-82(2)3)157-132(182)110(72-87-36-14-12-15-37-87)150-117(168)78-147-121(171)90-50-52-92(146-77-90)81-164-67-35-49-113(164)112-48-34-66-163(112)80-91-40-24-32-64-144-91/h12-17,24,32,36-40,50-57,64,74-77,82-86,99-113,118,165-166H,11,18-23,25-31,33-35,41-49,58-63,65-73,78-81,137-142H2,1-10H3,(H2,143,169)(H,145,170)(H,147,171)(H,148,172)(H,149,167)(H,150,168)(H,151,179)(H,152,173)(H,153,174)(H,154,175)(H,155,180)(H,156,183)(H,157,182)(H,158,177)(H,159,176)(H,160,181)(H,161,184)(H,162,178)/t86-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,118-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(CN2CCCC2C2CCCN2Cc2ccccn2)nc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O LYQRTCPOQYSSIE-VWKLZUSYSA-N . PDC_00561 "Cell-penetrating peptide BP17 - (2S,2S)-1,1-bis(pyrid-2-ylmethyl)-2,2-bipyrrolidine ((S,S)-BPBP) conjugate" Investigative . 2291.907 . C120H179N25O20 714.86 2290.375823 5.309 165 23 30 73 "InChI=1S/C120H179N25O20/c1-9-76(8)104(118(162)142-97(65-75(6)7)115(159)137-90(35-14-22-53-122)110(154)134-92(37-16-24-55-124)112(156)139-95(105(127)149)63-73(2)3)143-114(158)94(39-18-26-57-126)136-111(155)91(36-15-23-54-123)138-117(161)98(66-77-31-11-10-12-32-77)141-116(160)96(64-74(4)5)140-113(157)93(38-17-25-56-125)135-109(153)89(34-13-21-52-121)133-108(152)88(132-103(148)51-60-130-107(151)79-43-45-81(131-70-79)72-145-62-30-42-100(145)99-41-29-61-144(99)71-80-33-19-27-58-128-80)40-20-28-59-129-106(150)78-44-48-85-84(67-78)119(163)165-120(85)86-49-46-82(146)68-101(86)164-102-69-83(147)47-50-87(102)120/h10-12,19,27,31-33,43-50,58,67-70,73-76,88-100,104,146-147H,9,13-18,20-26,28-30,34-42,51-57,59-66,71-72,121-126H2,1-8H3,(H2,127,149)(H,129,150)(H,130,151)(H,132,148)(H,133,152)(H,134,154)(H,135,153)(H,136,155)(H,137,159)(H,138,161)(H,139,156)(H,140,157)(H,141,160)(H,142,162)(H,143,158)/t76-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,104-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)CCNC(=O)c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)CCNC(=O)c1ccc(CN2CCCC2C2CCCN2Cc2ccccn2)nc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O XUNMBICICGGJJI-PPRIFNIHSA-N . PDC_00562 "Cell-penetrating peptide BP18 - (2S,2S)-1,1-bis(pyrid-2-ylmethyl)-2,2-bipyrrolidine ((S,S)-BPBP) conjugate" Investigative . 2279.001 . C117H192N28O18 726.17 2277.496941 2.0204 163 24 28 81 "InChI=1S/C117H192N28O18/c1-12-78(10)102(143-111(157)91(48-24-32-58-123)135-108(154)88(45-21-29-55-120)137-116(162)97(68-81-39-17-14-18-40-81)141-114(160)94(65-76(6)7)140-109(155)89(46-22-30-56-121)133-106(152)86(130-79(11)146)43-19-27-53-118)117(163)142-95(66-77(8)9)113(159)136-87(44-20-28-54-119)107(153)134-90(47-23-31-57-122)110(156)139-93(64-75(4)5)112(158)132-85(103(124)149)42-26-34-60-126-100(147)70-129-105(151)92(63-74(2)3)138-115(161)96(67-80-37-15-13-16-38-80)131-101(148)71-128-104(150)82-51-52-84(127-69-82)73-145-62-36-50-99(145)98-49-35-61-144(98)72-83-41-25-33-59-125-83/h13-18,25,33,37-41,51-52,59,69,74-78,85-99,102H,12,19-24,26-32,34-36,42-50,53-58,60-68,70-73,118-123H2,1-11H3,(H2,124,149)(H,126,147)(H,128,150)(H,129,151)(H,130,146)(H,131,148)(H,132,158)(H,133,152)(H,134,153)(H,135,154)(H,136,159)(H,137,162)(H,138,161)(H,139,156)(H,140,155)(H,141,160)(H,142,163)(H,143,157)/t78-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,102-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(CN2CCCC2C2CCCN2Cc2ccccn2)nc1)C(N)=O VSCGFZCMAFHRLV-LMUNYELJSA-N . PDC_00563 "Cell-penetrating peptide BP19 - (2S,2S)-1,1-bis(pyrid-2-ylmethyl)-2,2-bipyrrolidine ((S,S)-BPBP) conjugate" Investigative . 2108.789 . C109H178N26O16 667.97 2107.391414 2.2292 151 22 26 74 "InChI=1S/C109H178N26O16/c1-11-73(10)95(109(151)132-88(61-72(8)9)105(147)126-80(40-19-26-50-111)100(142)124-82(42-21-28-52-113)102(144)128-85(96(116)138)58-69(2)3)133-104(146)84(44-23-30-54-115)125-101(143)81(41-20-27-51-112)127-108(150)90(63-75-36-16-13-17-37-75)131-106(148)87(60-71(6)7)130-103(145)83(43-22-29-53-114)123-99(141)79(39-18-25-49-110)121-93(136)66-120-98(140)86(59-70(4)5)129-107(149)89(62-74-34-14-12-15-35-74)122-94(137)65-119-97(139)76-47-48-78(118-64-76)68-135-57-33-46-92(135)91-45-32-56-134(91)67-77-38-24-31-55-117-77/h12-17,24,31,34-38,47-48,55,64,69-73,79-92,95H,11,18-23,25-30,32-33,39-46,49-54,56-63,65-68,110-115H2,1-10H3,(H2,116,138)(H,119,139)(H,120,140)(H,121,136)(H,122,137)(H,123,141)(H,124,142)(H,125,143)(H,126,147)(H,127,150)(H,128,144)(H,129,149)(H,130,145)(H,131,148)(H,132,151)(H,133,146)/t73-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(CN2CCCC2C2CCCN2Cc2ccccn2)nc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O BQUFKLBYTDKQFU-KCGLPXPGSA-N . PDC_00564 "Cell-penetrating peptide BP20 - (2S,2S)-1,1-bis(pyrid-2-ylmethyl)-2,2-bipyrrolidine ((S,S)-BPBP) conjugate" Investigative . 1933.602 . C99H169N25O14 635.79 1932.328085 1.8585 138 21 25 71 "InChI=1S/C99H169N25O14/c1-9-67(8)86(99(138)121-81(59-66(6)7)96(135)116-74(36-15-23-48-102)91(130)113-76(38-17-25-50-104)93(132)118-79(87(107)126)57-64(2)3)122-95(134)78(40-19-27-52-106)115-92(131)75(37-16-24-49-103)117-98(137)82(60-68-31-11-10-12-32-68)120-97(136)80(58-65(4)5)119-94(133)77(39-18-26-51-105)114-90(129)73(35-14-22-47-101)112-89(128)72(34-13-21-46-100)111-85(125)45-54-109-88(127)69-43-44-71(110-61-69)63-124-56-30-42-84(124)83-41-29-55-123(83)62-70-33-20-28-53-108-70/h10-12,20,28,31-33,43-44,53,61,64-67,72-84,86H,9,13-19,21-27,29-30,34-42,45-52,54-60,62-63,100-106H2,1-8H3,(H2,107,126)(H,109,127)(H,111,125)(H,112,128)(H,113,130)(H,114,129)(H,115,131)(H,116,135)(H,117,137)(H,118,132)(H,119,133)(H,120,136)(H,121,138)(H,122,134)/t67-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CCNC(=O)c1ccc(CN2CCCC2C2CCCN2Cc2ccccn2)nc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O LGDGFRBHYDACSY-GQEIFZQBSA-N . PDC_00565 "Cell-penetrating peptide BP21 - 1,4-dimethyl-7-(2-pyridylmethyl)-1,4,7-triazacyclononane (Me2PyTACN) conjugate" Investigative . 1859.52 . C93H167N25O14 626.14 1858.312435 -0.4863 132 21 25 68 "InChI=1S/C93H167N25O14/c1-11-64(8)80(93(132)114-77(57-63(6)7)90(129)109-70(33-17-24-43-96)85(124)106-72(35-19-26-45-98)87(126)111-75(81(101)120)55-61(2)3)115-89(128)74(37-21-28-47-100)108-86(125)71(34-18-25-44-97)110-92(131)78(58-65-29-13-12-14-30-65)113-91(130)76(56-62(4)5)112-88(127)73(36-20-27-46-99)107-84(123)69(32-16-23-42-95)105-83(122)68(31-15-22-41-94)104-79(119)40-48-102-82(121)66-38-39-67(103-59-66)60-118-53-51-116(9)49-50-117(10)52-54-118/h12-14,29-30,38-39,59,61-64,68-78,80H,11,15-28,31-37,40-58,60,94-100H2,1-10H3,(H2,101,120)(H,102,121)(H,104,119)(H,105,122)(H,106,124)(H,107,123)(H,108,125)(H,109,129)(H,110,131)(H,111,126)(H,112,127)(H,113,130)(H,114,132)(H,115,128)/t64-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)c1ccc(CN2CCN(C)CCN(C)CC2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CCNC(=O)c1ccc(CN2CCN(C)CCN(C)CC2)nc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O GKXOTOPFTLBQHX-NDYPFOBESA-N . PDC_00566 "Cell-penetrating peptide BP22 - (2S,2S)-1,1-bis(pyrid-2-ylmethyl)-2,2-bipyrrolidine ((S,S)-BPBP) conjugate" Investigative . 1904.56 . C98H166N24O14 609.77 1903.301536 2.5296 136 20 24 69 "InChI=1S/C98H166N24O14/c1-10-66(8)85(120-93(131)78(41-19-27-51-104)113-90(128)75(38-16-24-48-101)115-97(135)82(59-68-32-12-11-13-33-68)118-96(134)80(57-64(4)5)117-91(129)76(39-17-25-49-102)111-88(126)73(109-67(9)123)36-14-22-46-99)98(136)119-81(58-65(6)7)95(133)114-74(37-15-23-47-100)89(127)112-77(40-18-26-50-103)92(130)116-79(56-63(2)3)94(132)110-72(86(105)124)35-21-29-53-107-87(125)69-44-45-71(108-60-69)62-122-55-31-43-84(122)83-42-30-54-121(83)61-70-34-20-28-52-106-70/h11-13,20,28,32-34,44-45,52,60,63-66,72-85H,10,14-19,21-27,29-31,35-43,46-51,53-59,61-62,99-104H2,1-9H3,(H2,105,124)(H,107,125)(H,109,123)(H,110,132)(H,111,126)(H,112,127)(H,113,128)(H,114,133)(H,115,135)(H,116,130)(H,117,129)(H,118,134)(H,119,136)(H,120,131)/t66-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)c1ccc(CN2CCCC2C2CCCN2Cc2ccccn2)nc1)C(N)=O MDEYUGSBXBXXKV-MCPUXRPZSA-N . PDC_00567 "Cell-penetrating peptide BP23 - (2S,2S)-1,1-bis(pyrid-2-ylmethyl)-2,2-bipyrrolidine ((S,S)-BPBP) conjugate" Investigative . 1734.348 . C90H152N22O12 551.57 1733.196008 2.7384 124 18 22 62 "InChI=1S/C90H152N22O12/c1-9-61(8)78(90(124)109-74(53-60(6)7)87(121)104-67(33-14-21-43-92)82(116)101-69(35-16-23-45-94)84(118)106-72(79(97)113)51-58(2)3)110-86(120)71(37-18-25-47-96)103-83(117)68(34-15-22-44-93)105-89(123)75(54-62-29-11-10-12-30-62)108-88(122)73(52-59(4)5)107-85(119)70(36-17-24-46-95)102-81(115)66(32-13-20-42-91)100-80(114)63-40-41-65(99-55-63)57-112-50-28-39-77(112)76-38-27-49-111(76)56-64-31-19-26-48-98-64/h10-12,19,26,29-31,40-41,48,55,58-61,66-78H,9,13-18,20-25,27-28,32-39,42-47,49-54,56-57,91-96H2,1-8H3,(H2,97,113)(H,100,114)(H,101,116)(H,102,115)(H,103,117)(H,104,121)(H,105,123)(H,106,118)(H,107,119)(H,108,122)(H,109,124)(H,110,120)/t61-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)c1ccc(CN2CCCC2C2CCCN2Cc2ccccn2)nc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O QUMFGGGKSXLPRR-KVPVTGQCSA-N . PDC_00568 "Cell-penetrating peptide BP24 - 1,4-dimethyl-7-(2-pyridylmethyl)-1,4,7-triazacyclononane (Me2PyTACN) conjugate" Investigative . 1830.478 . C92H164N24O14 600.12 1829.285886 0.1848 130 20 24 66 "InChI=1S/C92H164N24O14/c1-12-63(8)79(113-87(125)74(38-21-28-46-98)106-84(122)71(35-18-25-43-95)108-91(129)78(57-65-30-14-13-15-31-65)111-90(128)76(55-61(4)5)110-85(123)72(36-19-26-44-96)104-82(120)69(102-64(9)117)33-16-23-41-93)92(130)112-77(56-62(6)7)89(127)107-70(34-17-24-42-94)83(121)105-73(37-20-27-45-97)86(124)109-75(54-60(2)3)88(126)103-68(80(99)118)32-22-29-47-100-81(119)66-39-40-67(101-58-66)59-116-52-50-114(10)48-49-115(11)51-53-116/h13-15,30-31,39-40,58,60-63,68-79H,12,16-29,32-38,41-57,59,93-98H2,1-11H3,(H2,99,118)(H,100,119)(H,102,117)(H,103,126)(H,104,120)(H,105,121)(H,106,122)(H,107,127)(H,108,129)(H,109,124)(H,110,123)(H,111,128)(H,112,130)(H,113,125)/t63-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(CN2CCN(C)CCN(C)CC2)nc1)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)c1ccc(CN2CCN(C)CCN(C)CC2)nc1)C(N)=O PCMWLXARNFNRMO-HVUOYIISSA-N . PDC_00569 "Cell-penetrating peptide BP25 - 1,4-dimethyl-7-(2-pyridylmethyl)-1,4,7-triazacyclononane (Me2PyTACN) conjugate" Investigative . 1660.266 . C84H150N22O12 541.92 1659.180358 0.3936 118 18 22 59 "InChI=1S/C84H150N22O12/c1-11-58(8)72(84(118)102-70(51-57(6)7)81(115)97-63(30-16-22-38-86)76(110)94-65(32-18-24-40-88)78(112)99-68(73(91)107)49-55(2)3)103-80(114)67(34-20-26-42-90)96-77(111)64(31-17-23-39-87)98-83(117)71(52-59-27-13-12-14-28-59)101-82(116)69(50-56(4)5)100-79(113)66(33-19-25-41-89)95-75(109)62(29-15-21-37-85)93-74(108)60-35-36-61(92-53-60)54-106-47-45-104(9)43-44-105(10)46-48-106/h12-14,27-28,35-36,53,55-58,62-72H,11,15-26,29-34,37-52,54,85-90H2,1-10H3,(H2,91,107)(H,93,108)(H,94,110)(H,95,109)(H,96,111)(H,97,115)(H,98,117)(H,99,112)(H,100,113)(H,101,116)(H,102,118)(H,103,114)/t58-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc(CN2CCN(C)CCN(C)CC2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)c1ccc(CN2CCN(C)CCN(C)CC2)nc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O IGYALVHNDPSLIX-FJYLPCFISA-N . PDC_00570 GXXXXXXXXXXXXX - Fluorescein conjugate Investigative . 2976.532 . C140H219N39O33 1047.4 2974.66575 -5.7118 212 20 41 71 "InChI=1S/C140H219N39O33/c1-76(2)71-206-92-44-101(117(141)183)168(67-92)120(186)103-45-84(198-33-11-25-158-132(142)143)60-170(103)122(188)105-47-86(200-35-13-27-160-134(146)147)64-174(105)128(194)111-54-94(208-73-78(5)6)69-178(111)126(192)109-51-90(204-39-17-31-164-138(154)155)62-172(109)124(190)107-49-88(202-37-15-29-162-136(150)151)66-176(107)130(196)113-56-96(210-75-80(9)10)70-179(113)127(193)110-52-91(205-40-18-32-165-139(156)157)63-173(110)123(189)106-48-87(201-36-14-28-161-135(148)149)65-175(106)129(195)112-55-95(209-74-79(7)8)68-177(112)125(191)108-50-89(203-38-16-30-163-137(152)153)61-171(108)121(187)104-46-85(199-34-12-26-159-133(144)145)59-169(104)119(185)102-53-93(207-72-77(3)4)58-167(102)116(182)57-166-118(184)81-19-22-98-97(41-81)131(197)212-140(98)99-23-20-82(180)42-114(99)211-115-43-83(181)21-24-100(115)140/h19-24,41-43,76-80,84-96,101-113,180-181H,11-18,25-40,44-75H2,1-10H3,(H2,141,183)(H,166,184)(H4,142,143,158)(H4,144,145,159)(H4,146,147,160)(H4,148,149,161)(H4,150,151,162)(H4,152,153,163)(H4,154,155,164)(H4,156,157,165)/t84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+/m1/s1" CC(C)CO[C@@H]1C[C@@H](C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCC(C)C)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCC(C)C)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCC(C)C)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCC(C)C)C[C@H]2C(N)=O)N(C(=O)CNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C1 CC(C)COC1CC(C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCC(C)C)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCC(C)C)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCC(C)C)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCC(C)C)CC2C(N)=O)N(C(=O)CNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C1 YXDRVJHWBRZNPB-DIDAIIFXSA-N . PDC_00571 GXXXXXXXXXXXXX - Kanamycin A conjugate Investigative . 3305.03 . C145H255N43O40S2 1260.09 3302.868292 -13.7899 230 28 54 86 "InChI=1S/C145H255N43O40S2/c1-76(2)71-219-89-41-96(123(150)198)177(66-89)125(200)98-42-81(211-31-13-23-167-138(151)152)59-179(98)127(202)100-44-83(213-33-15-25-169-140(155)156)63-183(100)133(208)106-51-91(221-73-78(5)6)68-187(106)131(206)104-48-87(217-37-19-29-173-144(163)164)61-181(104)129(204)102-46-85(215-35-17-27-171-142(159)160)65-185(102)135(210)108-53-93(223-75-80(9)10)69-188(108)132(207)105-49-88(218-38-20-30-174-145(165)166)62-182(105)128(203)101-45-84(214-34-16-26-170-141(157)158)64-184(101)134(209)107-52-92(222-74-79(7)8)67-186(107)130(205)103-47-86(216-36-18-28-172-143(161)162)60-180(103)126(201)99-43-82(212-32-14-24-168-139(153)154)58-178(99)124(199)97-50-90(220-72-77(3)4)57-176(97)112(191)56-175-111(190)21-11-39-229-230-40-12-22-113(192)226-122-116(194)109(55-146)224-137(119(122)197)228-121-95(148)54-94(147)120(118(121)196)227-136-117(195)114(149)115(193)110(70-189)225-136/h76-110,114-122,136-137,189,193-197H,11-75,146-149H2,1-10H3,(H2,150,198)(H,175,190)(H4,151,152,167)(H4,153,154,168)(H4,155,156,169)(H4,157,158,170)(H4,159,160,171)(H4,161,162,172)(H4,163,164,173)(H4,165,166,174)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109-,110-,114+,115-,116-,117-,118-,119-,120+,121-,122+,136-,137-/m1/s1" CC(C)CO[C@@H]1C[C@@H](C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCC(C)C)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCC(C)C)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCC(C)C)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCCCN=C(N)N)C[C@H]2C(=O)N2C[C@H](OCC(C)C)C[C@H]2C(N)=O)N(C(=O)CNC(=O)CCCSSCCCC(=O)O[C@@H]2[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](N)[C@H]4O)[C@H](N)C[C@@H]3N)O[C@H](CN)[C@H]2O)C1 CC(C)COC1CC(C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCC(C)C)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCC(C)C)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCC(C)C)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCCCN=C(N)N)CC2C(=O)N2CC(OCC(C)C)CC2C(N)=O)N(C(=O)CNC(=O)CCCSSCCCC(=O)OC2C(O)C(CN)OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C2O)C1 GNJQMIHYPFOBNE-VVFALJBOSA-N . PDC_00572 T2635-truncated peptide (HIV-1 fusion inhibitor) 1 - N-carboxyphenylpyrrole compound Gls-22 conjugate Investigative . 2769.123 . C126H190N36O35 1166.57 2767.419432 -7.04756 197 35 39 92 "InChI=1S/C126H190N36O35/c1-14-65(5)103(157-119(190)85(25-21-56-139-126(135)136)147-108(179)71(11)140-107(178)70(10)144-120(191)93(59-75-30-36-79(163)37-31-75)156-114(185)86(42-48-99(169)170)145-97(167)52-57-137-98(168)62-161-61-77(159-160-161)63-197-102(175)51-32-74-28-33-76(34-29-74)80-38-35-78(60-81(80)124(195)196)162-67(7)26-27-68(162)8)123(194)154-90(43-49-100(171)172)112(183)143-73(13)110(181)155-92(58-64(3)4)121(192)158-104(66(6)15-2)122(193)153-84(24-20-55-138-125(133)134)111(182)142-69(9)106(177)141-72(12)109(180)148-87(39-45-94(129)164)115(186)152-91(44-50-101(173)174)118(189)151-89(41-47-96(131)166)117(188)150-88(40-46-95(130)165)116(187)149-83(23-17-19-54-128)113(184)146-82(105(132)176)22-16-18-53-127/h26-38,51,60-61,64-66,69-73,82-93,103-104,163H,14-25,39-50,52-59,62-63,127-128H2,1-13H3,(H2,129,164)(H2,130,165)(H2,131,166)(H2,132,176)(H,137,168)(H,140,178)(H,141,177)(H,142,182)(H,143,183)(H,144,191)(H,145,167)(H,146,184)(H,147,179)(H,148,180)(H,149,187)(H,150,188)(H,151,189)(H,152,186)(H,153,193)(H,154,194)(H,155,181)(H,156,185)(H,157,190)(H,158,192)(H,169,170)(H,171,172)(H,173,174)(H,195,196)(H4,133,134,138)(H4,135,136,139)/b51-32+/t65-,66-,69-,70-,71-,72-,73-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,103-,104-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)/C=C/c2ccc(-c3ccc(-n4c(C)ccc4C)cc3C(=O)O)cc2)nn1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)C=Cc2ccc(-c3ccc(-n4c(C)ccc4C)cc3C(=O)O)cc2)nn1)C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O POZXCGPMEODYLH-LNEUJRPRSA-N . PDC_00573 T2635-truncated peptide (HIV-1 fusion inhibitor) 1 - Indole compound 6j conjugate Investigative . 2908.28 . C136H195N37O35 1171.5 2906.461631 -4.8487 208 35 40 94 "InChI=1S/C136H195N37O35/c1-12-72(5)112(167-128(200)93(29-21-56-149-136(145)146)157-117(189)76(9)150-116(188)75(8)154-129(201)101(63-79-30-36-89(174)37-31-79)166-123(195)94(41-47-109(180)181)155-107(178)50-57-147-108(179)69-173-68-88(169-170-173)70-208-134(207)87-25-19-23-81(62-87)67-172-59-52-83-33-35-85(65-103(83)172)84-34-32-82-51-58-171(102(82)64-84)66-80-22-18-24-86(61-80)133(205)206)132(204)164-98(42-48-110(182)183)121(193)153-78(11)119(191)165-100(60-71(3)4)130(202)168-113(73(6)13-2)131(203)163-92(28-20-55-148-135(143)144)120(192)152-74(7)115(187)151-77(10)118(190)158-95(38-44-104(139)175)124(196)162-99(43-49-111(184)185)127(199)161-97(40-46-106(141)177)126(198)160-96(39-45-105(140)176)125(197)159-91(27-15-17-54-138)122(194)156-90(114(142)186)26-14-16-53-137/h18-19,22-25,30-37,51-52,58-59,61-62,64-65,68,71-78,90-101,112-113,174H,12-17,20-21,26-29,38-50,53-57,60,63,66-67,69-70,137-138H2,1-11H3,(H2,139,175)(H2,140,176)(H2,141,177)(H2,142,186)(H,147,179)(H,150,188)(H,151,187)(H,152,192)(H,153,193)(H,154,201)(H,155,178)(H,156,194)(H,157,189)(H,158,190)(H,159,197)(H,160,198)(H,161,199)(H,162,196)(H,163,203)(H,164,204)(H,165,191)(H,166,195)(H,167,200)(H,168,202)(H,180,181)(H,182,183)(H,184,185)(H,205,206)(H4,143,144,148)(H4,145,146,149)/t72-,73-,74-,75-,76-,77-,78-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,112-,113-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)c2cccc(Cn3ccc4ccc(-c5ccc6ccn(Cc7cccc(C(=O)O)c7)c6c5)cc43)c2)nn1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)c2cccc(Cn3ccc4ccc(-c5ccc6ccn(Cc7cccc(C(=O)O)c7)c6c5)cc43)c2)nn1)C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O VDOROHRDDCHMMH-ZXFAFWIPSA-N . PDC_00574 T2635-truncated peptide (HIV-1 fusion inhibitor) 2 - N-carboxyphenylpyrrole compound Gls-22 conjugate Investigative . 3141.457 . C140H210N40O43 1371.56 3139.547545 -9.98816 223 41 45 106 "InChI=1S/C140H210N40O43/c1-14-70(5)114(175-132(215)91(25-21-60-154-140(150)151)162-119(202)76(11)155-118(201)75(10)159-133(216)100(63-80-30-36-84(181)37-31-80)173-126(209)92(43-51-109(190)191)160-106(186)56-61-152-107(187)67-179-66-82(177-178-179)68-223-113(198)55-32-79-28-33-81(34-29-79)85-38-35-83(64-86(85)138(221)222)180-72(7)26-27-73(180)8)137(220)171-96(44-52-110(192)193)123(206)158-78(13)121(204)172-99(62-69(3)4)135(218)176-115(71(6)15-2)136(219)170-90(24-20-59-153-139(148)149)122(205)157-74(9)117(200)156-77(12)120(203)163-93(39-47-102(143)182)128(211)168-98(46-54-112(196)197)131(214)167-95(41-49-104(145)184)130(213)166-94(40-48-103(144)183)129(212)165-88(22-16-18-57-141)124(207)164-89(23-17-19-58-142)125(208)174-101(65-105(146)185)134(217)169-97(45-53-111(194)195)127(210)161-87(116(147)199)42-50-108(188)189/h26-38,55,64,66,69-71,74-78,87-101,114-115,181H,14-25,39-54,56-63,65,67-68,141-142H2,1-13H3,(H2,143,182)(H2,144,183)(H2,145,184)(H2,146,185)(H2,147,199)(H,152,187)(H,155,201)(H,156,200)(H,157,205)(H,158,206)(H,159,216)(H,160,186)(H,161,210)(H,162,202)(H,163,203)(H,164,207)(H,165,212)(H,166,213)(H,167,214)(H,168,211)(H,169,217)(H,170,219)(H,171,220)(H,172,204)(H,173,209)(H,174,208)(H,175,215)(H,176,218)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,221,222)(H4,148,149,153)(H4,150,151,154)/b55-32+/t70-,71-,74-,75-,76-,77-,78-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,114-,115-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)/C=C/c2ccc(-c3ccc(-n4c(C)ccc4C)cc3C(=O)O)cc2)nn1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)C=Cc2ccc(-c3ccc(-n4c(C)ccc4C)cc3C(=O)O)cc2)nn1)C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O TWCNCXBAXVORLA-CZOIOSLUSA-N . PDC_00575 T2635-truncated peptide (HIV-1 fusion inhibitor) 2 - Indole compound 6j conjugate Investigative . 3280.614 . C150H215N41O43 1376.49 3278.589745 -7.7893 234 41 46 108 "InChI=1S/C150H215N41O43/c1-12-77(5)123(185-141(225)99(29-21-60-164-150(160)161)172-128(212)81(9)165-127(211)80(8)169-142(226)108(67-84-30-36-94(192)37-31-84)183-135(219)100(42-50-119(201)202)170-116(197)54-61-162-117(198)74-191-73-93(187-188-191)75-234-148(233)92-25-19-23-86(66-92)72-190-63-56-88-33-35-90(69-111(88)190)89-34-32-87-55-62-189(110(87)68-89)71-85-22-18-24-91(65-85)147(231)232)146(230)181-104(43-51-120(203)204)132(216)168-83(11)130(214)182-107(64-76(3)4)144(228)186-124(78(6)13-2)145(229)180-98(28-20-59-163-149(158)159)131(215)167-79(7)126(210)166-82(10)129(213)173-101(38-46-112(153)193)137(221)178-106(45-53-122(207)208)140(224)177-103(40-48-114(155)195)139(223)176-102(39-47-113(154)194)138(222)175-96(26-14-16-57-151)133(217)174-97(27-15-17-58-152)134(218)184-109(70-115(156)196)143(227)179-105(44-52-121(205)206)136(220)171-95(125(157)209)41-49-118(199)200/h18-19,22-25,30-37,55-56,62-63,65-66,68-69,73,76-83,95-109,123-124,192H,12-17,20-21,26-29,38-54,57-61,64,67,70-72,74-75,151-152H2,1-11H3,(H2,153,193)(H2,154,194)(H2,155,195)(H2,156,196)(H2,157,209)(H,162,198)(H,165,211)(H,166,210)(H,167,215)(H,168,216)(H,169,226)(H,170,197)(H,171,220)(H,172,212)(H,173,213)(H,174,217)(H,175,222)(H,176,223)(H,177,224)(H,178,221)(H,179,227)(H,180,229)(H,181,230)(H,182,214)(H,183,219)(H,184,218)(H,185,225)(H,186,228)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,231,232)(H4,158,159,163)(H4,160,161,164)/t77-,78-,79-,80-,81-,82-,83-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,123-,124-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)c2cccc(Cn3ccc4ccc(-c5ccc6ccn(Cc7cccc(C(=O)O)c7)c6c5)cc43)c2)nn1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)c2cccc(Cn3ccc4ccc(-c5ccc6ccn(Cc7cccc(C(=O)O)c7)c6c5)cc43)c2)nn1)C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O FYSYIZFFVFJVHZ-JCLZYVIVSA-N . PDC_00576 T2635-truncated peptide (HIV-1 fusion inhibitor) 3 - N-carboxyphenylpyrrole compound Gls-22 conjugate Investigative . 3553.904 . C157H238N46O49 1563.64 3551.754578 -12.17366 252 47 50 119 "InChI=1S/C157H238N46O49/c1-18-77(7)126(198-147(243)100(28-24-65-173-157(168)169)183-132(228)84(14)174-131(227)83(13)180-148(244)111(69-89-33-39-93(204)40-34-89)196-141(237)101(46-55-120(213)214)181-117(209)61-66-170-118(210)73-202-72-91(200-201-202)74-252-125(223)60-35-88-31-36-90(37-32-88)94-41-38-92(70-95(94)154(250)251)203-79(9)29-30-80(203)10)153(249)193-106(48-57-122(217)218)138(234)179-87(17)135(231)195-110(68-76(5)6)151(247)199-127(78(8)19-2)152(248)192-98(26-22-63-171-155(164)165)136(232)177-81(11)129(225)175-85(15)133(229)184-102(42-51-113(159)205)142(238)189-108(50-59-124(221)222)146(242)188-103(43-52-114(160)206)143(239)187-104(44-53-115(161)207)144(240)190-107(49-58-123(219)220)145(241)185-97(25-20-21-62-158)140(236)197-112(71-116(162)208)150(246)191-105(47-56-121(215)216)137(233)178-82(12)130(226)176-86(16)134(230)194-109(67-75(3)4)149(245)186-99(27-23-64-172-156(166)167)139(235)182-96(128(163)224)45-54-119(211)212/h29-41,60,70,72,75-78,81-87,96-112,126-127,204H,18-28,42-59,61-69,71,73-74,158H2,1-17H3,(H2,159,205)(H2,160,206)(H2,161,207)(H2,162,208)(H2,163,224)(H,170,210)(H,174,227)(H,175,225)(H,176,226)(H,177,232)(H,178,233)(H,179,234)(H,180,244)(H,181,209)(H,182,235)(H,183,228)(H,184,229)(H,185,241)(H,186,245)(H,187,239)(H,188,242)(H,189,238)(H,190,240)(H,191,246)(H,192,248)(H,193,249)(H,194,230)(H,195,231)(H,196,237)(H,197,236)(H,198,243)(H,199,247)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,250,251)(H4,164,165,171)(H4,166,167,172)(H4,168,169,173)/b60-35+/t77-,78-,81-,82-,83-,84-,85-,86-,87-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,126-,127-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)/C=C/c2ccc(-c3ccc(-n4c(C)ccc4C)cc3C(=O)O)cc2)nn1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(N)=O CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCNC(=O)Cn1cc(COC(=O)C=Cc2ccc(-c3ccc(-n4c(C)ccc4C)cc3C(=O)O)cc2)nn1)C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(N)=O JXECUYZOHDHQBR-RQTICMBSSA-N . PDC_00577 Cell division cycle 6 (CDC6) - Purvalanol B (PVB) conjugate Investigative . 1791.57 . C80H120ClN23O18S2 651.52 1789.831164 -1.7079 124 25 28 55 "InChI=1S/C80H120ClN23O18S2/c1-42(2)31-55(94-72(115)54(19-13-14-28-82)93-69(112)52(83)36-105)70(113)88-35-63(110)92-53(20-16-30-87-79(84)85)71(114)95-57(32-46-17-10-8-11-18-46)74(117)101-64(45(7)108)77(120)96-56(73(116)98-60(39-123)76(119)97-59(38-107)75(118)99-61(40-124)78(121)122)33-47-22-24-48(25-23-47)90-62(109)21-12-9-15-29-86-68(111)50-27-26-49(34-51(50)81)91-66-65-67(104(41-89-65)44(5)6)103-80(102-66)100-58(37-106)43(3)4/h8,10-11,17-18,22-27,34,41-45,52-61,64,105-108,123-124H,9,12-16,19-21,28-33,35-40,82-83H2,1-7H3,(H,86,111)(H,88,113)(H,90,109)(H,92,110)(H,93,112)(H,94,115)(H,95,114)(H,96,120)(H,97,119)(H,98,116)(H,99,118)(H,101,117)(H,121,122)(H4,84,85,87)(H2,91,100,102,103)/t45-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,64+/m1/s1" CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCCNC(=O)c2ccc(Nc3nc(N[C@@H](CO)C(C)C)nc4c3ncn4C(C)C)cc2Cl)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccc(NC(=O)CCCCCNC(=O)c2ccc(Nc3nc(NC(CO)C(C)C)nc4c3ncn4C(C)C)cc2Cl)cc1)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CS)C(=O)O)C(C)O IMPAHUUNZRYKCW-ARCSVNHTSA-N . PDC_00578 "Α-helical peptide - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 2749.192 . C140H178N36O24 937.1 2747.381471 2.2562 200 26 29 63 "InChI=1S/C140H178N36O24/c1-7-78(6)119(136(198)175-66-24-38-107(175)127(189)164-98(57-58-110(141)178)133(195)171-62-20-36-105(171)126(188)163-97(34-19-61-153-140(148)149)132(194)176-67-25-40-109(176)135(197)174-65-23-37-106(174)128(190)167-102(70-85-73-150-75-155-85)134(196)173-64-21-35-104(173)125(187)161-95(32-17-59-151-138(144)145)121(183)168-103(137(199)200)68-76(2)3)170-124(186)99(69-79-41-47-86(177)48-42-79)166-130(192)118(77(4)5)169-129(191)108-39-22-63-172(108)131(193)96(33-18-60-152-139(146)147)162-123(185)101(72-112(143)180)165-122(184)100(71-111(142)179)160-113(181)74-154-120(182)84-45-43-83(44-46-84)117-93-55-53-91(158-93)115(81-28-13-9-14-29-81)89-51-49-87(156-89)114(80-26-11-8-12-27-80)88-50-52-90(157-88)116(82-30-15-10-16-31-82)92-54-56-94(117)159-92/h8-16,26-31,41-56,73,75-78,95-109,118-119,158-159,177H,7,17-25,32-40,57-72,74H2,1-6H3,(H2,141,178)(H2,142,179)(H2,143,180)(H,150,155)(H,154,182)(H,160,181)(H,161,187)(H,162,185)(H,163,188)(H,164,189)(H,165,184)(H,166,192)(H,167,190)(H,168,183)(H,169,191)(H,170,186)(H,199,200)(H4,144,145,151)(H4,146,147,152)(H4,148,149,153)/t78-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O ZSJPIFPYZSJIGR-IZGVIKNHSA-N . PDC_00579 "GTRSSRAGLQFPVGRVHRLLRK - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 3132.69 . C153H215N45O28 1206.55 3130.678321 -3.2056 226 40 36 90 "InChI=1S/C153H215N45O28/c1-81(2)69-110(182-120(204)75-172-129(206)86(11)176-131(208)104(43-28-64-168-150(158)159)185-141(218)115(78-199)194-142(219)116(79-200)193-134(211)107(46-31-67-171-153(164)165)187-146(223)128(87(12)201)195-121(205)77-173-130(207)93-50-48-92(49-51-93)125-101-58-56-99(179-101)123(90-37-21-15-22-38-90)97-54-52-95(177-97)122(89-35-19-14-20-36-89)96-53-55-98(178-96)124(91-39-23-16-24-40-91)100-57-59-102(125)180-100)137(214)186-108(60-61-118(155)202)135(212)192-114(72-88-33-17-13-18-34-88)147(224)198-68-32-47-117(198)143(220)197-126(84(7)8)144(221)174-76-119(203)181-103(42-27-63-167-149(156)157)136(213)196-127(85(9)10)145(222)191-113(73-94-74-166-80-175-94)140(217)184-106(45-30-66-170-152(162)163)133(210)189-112(71-83(5)6)139(216)190-111(70-82(3)4)138(215)183-105(44-29-65-169-151(160)161)132(209)188-109(148(225)226)41-25-26-62-154/h13-24,33-40,48-59,74,80-87,103-117,126-128,179-180,199-201H,25-32,41-47,60-73,75-79,154H2,1-12H3,(H2,155,202)(H,166,175)(H,172,206)(H,173,207)(H,174,221)(H,176,208)(H,181,203)(H,182,204)(H,183,215)(H,184,217)(H,185,218)(H,186,214)(H,187,223)(H,188,209)(H,189,210)(H,190,216)(H,191,222)(H,192,212)(H,193,211)(H,194,219)(H,195,205)(H,196,213)(H,197,220)(H,225,226)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)(H4,164,165,171)/t86-,87+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,126-,127-,128-/m0/s1" CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C CC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)C(C)C)C(C)C PJJPGKKHGBRJNE-VQVFQEKXSA-N . PDC_00580 "AGIGKFLHSAKKFGKAFVGEILNS - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 3160.727 . C163H215N35O31 1046.67 3158.632325 3.0174 229 36 36 93 "InChI=1S/C163H215N35O31/c1-14-94(9)141(196-134(205)87-170-143(208)96(11)175-146(211)106-60-58-105(59-61-106)139-114-68-66-112(180-114)137(103-50-30-20-31-51-103)110-64-62-108(178-110)136(102-48-28-19-29-49-102)109-63-65-111(179-109)138(104-52-32-21-33-53-104)113-67-69-115(139)181-113)161(226)173-86-132(203)183-117(55-35-39-73-165)149(214)190-124(79-100-44-24-17-25-45-100)155(220)188-121(76-91(3)4)153(218)191-126(81-107-83-169-90-174-107)156(221)194-128(88-199)159(224)177-97(12)144(209)185-118(56-36-40-74-166)150(215)186-119(57-37-41-75-167)151(216)189-123(78-99-42-22-16-23-43-99)147(212)171-84-131(202)182-116(54-34-38-72-164)148(213)176-98(13)145(210)187-125(80-101-46-26-18-27-47-101)158(223)197-140(93(7)8)160(225)172-85-133(204)184-120(70-71-135(206)207)152(217)198-142(95(10)15-2)162(227)193-122(77-92(5)6)154(219)192-127(82-130(168)201)157(222)195-129(89-200)163(228)229/h16-33,42-53,58-69,83,90-98,116-129,140-142,180-181,199-200H,14-15,34-41,54-57,70-82,84-89,164-167H2,1-13H3,(H2,168,201)(H,169,174)(H,170,208)(H,171,212)(H,172,225)(H,173,226)(H,175,211)(H,176,213)(H,177,224)(H,182,202)(H,183,203)(H,184,204)(H,185,209)(H,186,215)(H,187,210)(H,188,220)(H,189,216)(H,190,214)(H,191,218)(H,192,219)(H,193,227)(H,194,221)(H,195,222)(H,196,205)(H,197,223)(H,198,217)(H,206,207)(H,228,229)/t94-,95-,96+,97-,98-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,140-,141-,142-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O)C(C)CC)C(C)C BNXFUEFHIKVEKS-WAIRDMCASA-N . PDC_00581 "AIGKFLHSAKKFGKAFVGEILNS - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 3103.675 . C161H212N34O30 1017.57 3101.610861 3.9012 225 35 35 91 "InChI=1S/C161H212N34O30/c1-14-93(9)139(194-143(206)97(13)172-144(207)105-60-58-104(59-61-105)137-113-68-66-111(177-113)135(102-50-30-20-31-51-102)109-64-62-107(175-109)134(101-48-28-19-29-49-101)108-63-65-110(176-108)136(103-52-32-21-33-53-103)112-67-69-114(137)178-112)159(222)170-86-131(200)180-116(55-35-39-73-163)147(210)187-123(79-99-44-24-17-25-45-99)153(216)185-120(76-90(3)4)151(214)188-125(81-106-83-167-89-171-106)154(217)191-127(87-196)157(220)174-95(11)141(204)182-117(56-36-40-74-164)148(211)183-118(57-37-41-75-165)149(212)186-122(78-98-42-22-16-23-43-98)145(208)168-84-130(199)179-115(54-34-38-72-162)146(209)173-96(12)142(205)184-124(80-100-46-26-18-27-47-100)156(219)193-138(92(7)8)158(221)169-85-132(201)181-119(70-71-133(202)203)150(213)195-140(94(10)15-2)160(223)190-121(77-91(5)6)152(215)189-126(82-129(166)198)155(218)192-128(88-197)161(224)225/h16-33,42-53,58-69,83,89-97,115-128,138-140,177-178,196-197H,14-15,34-41,54-57,70-82,84-88,162-165H2,1-13H3,(H2,166,198)(H,167,171)(H,168,208)(H,169,221)(H,170,222)(H,172,207)(H,173,209)(H,174,220)(H,179,199)(H,180,200)(H,181,201)(H,182,204)(H,183,211)(H,184,205)(H,185,216)(H,186,212)(H,187,210)(H,188,214)(H,189,215)(H,190,223)(H,191,217)(H,192,218)(H,193,219)(H,194,206)(H,195,213)(H,202,203)(H,224,225)/t93-,94-,95-,96-,97-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,138-,139-,140-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C CCC(C)C(NC(=O)C(C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O)C(C)CC)C(C)C KTAPVZNVKUJPQE-DVKODMFVSA-N . PDC_00582 "XGIGKFLHSAKKFGKAFVGEILNS - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 3202.808 . C166H221N35O31 1046.67 3200.679275 4.1893 232 36 36 97 "InChI=1S/C166H221N35O31/c1-13-98(9)145(199-138(209)88-174-134(205)60-34-21-43-79-173-149(214)109-63-61-108(62-64-109)143-117-71-69-115(183-117)141(106-52-30-19-31-53-106)113-67-65-111(181-113)140(105-50-28-18-29-51-105)112-66-68-114(182-112)142(107-54-32-20-33-55-107)116-70-72-118(143)184-116)164(229)177-91-136(207)186-120(57-36-40-76-168)152(217)193-127(83-103-46-24-16-25-47-103)158(223)191-124(80-95(3)4)156(221)194-129(85-110-87-172-94-178-110)159(224)197-131(92-202)162(227)180-100(11)147(212)188-121(58-37-41-77-169)153(218)189-122(59-38-42-78-170)154(219)192-126(82-102-44-22-15-23-45-102)150(215)175-89-135(206)185-119(56-35-39-75-167)151(216)179-101(12)148(213)190-128(84-104-48-26-17-27-49-104)161(226)200-144(97(7)8)163(228)176-90-137(208)187-123(73-74-139(210)211)155(220)201-146(99(10)14-2)165(230)196-125(81-96(5)6)157(222)195-130(86-133(171)204)160(225)198-132(93-203)166(231)232/h15-20,22-33,44-55,61-72,87,94-101,119-132,144-146,183-184,202-203H,13-14,21,34-43,56-60,73-86,88-93,167-170H2,1-12H3,(H2,171,204)(H,172,178)(H,173,214)(H,174,205)(H,175,215)(H,176,228)(H,177,229)(H,179,216)(H,180,227)(H,185,206)(H,186,207)(H,187,208)(H,188,212)(H,189,218)(H,190,213)(H,191,223)(H,192,219)(H,193,217)(H,194,221)(H,195,222)(H,196,230)(H,197,224)(H,198,225)(H,199,209)(H,200,226)(H,201,220)(H,210,211)(H,231,232)/t98-,99-,100-,101-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,144-,145-,146-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C CCC(C)C(NC(=O)CNC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O)C(C)CC)C(C)C PSVZQBYYBSKNQJ-RNRNDILFSA-N . PDC_00583 "GIGKFLHSAKKF - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 1973.363 . C109H129N21O15 570.83 1971.997702 8.0448 145 20 20 52 "InChI=1S/C109H129N21O15/c1-6-66(4)98(130-93(133)62-114-100(135)74-43-41-73(42-44-74)97-82-51-49-80(120-82)95(71-34-18-10-19-35-71)78-47-45-76(118-78)94(70-32-16-9-17-33-70)77-46-48-79(119-77)96(72-36-20-11-21-37-72)81-50-52-83(97)121-81)108(143)115-61-92(132)122-84(38-22-25-53-110)101(136)126-88(57-68-28-12-7-13-29-68)105(140)125-87(56-65(2)3)104(139)127-89(59-75-60-113-64-116-75)106(141)129-91(63-131)107(142)117-67(5)99(134)123-85(39-23-26-54-111)102(137)124-86(40-24-27-55-112)103(138)128-90(109(144)145)58-69-30-14-8-15-31-69/h7-21,28-37,41-52,60,64-67,84-91,98,120-121,131H,6,22-27,38-40,53-59,61-63,110-112H2,1-5H3,(H,113,116)(H,114,135)(H,115,143)(H,117,142)(H,122,132)(H,123,134)(H,124,137)(H,125,140)(H,126,136)(H,127,139)(H,128,138)(H,129,141)(H,130,133)(H,144,145)/t66-,67-,84-,85-,86-,87-,88-,89-,90-,91-,98-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O CCC(C)C(NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O OBTJJNGOMVVVIJ-IXGLTGIQSA-N . PDC_00584 "GIGKALHSAKKFGKAFVGEILNS - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 3013.55 . C154H206N34O30 1017.57 3011.563911 2.2899 218 35 35 89 "InChI=1S/C154H206N34O30/c1-14-88(9)133(186-126(195)81-161-138(201)99-55-53-98(54-56-99)131-107-63-61-105(171-107)129(96-45-27-19-28-46-96)103-59-57-101(169-103)128(95-43-25-18-26-44-95)102-58-60-104(170-102)130(97-47-29-20-30-48-97)106-62-64-108(131)172-106)152(215)164-80-124(193)174-110(50-32-36-68-156)141(204)166-91(12)136(199)178-114(71-85(3)4)145(208)181-118(75-100-77-160-84-165-100)147(210)184-120(82-189)150(213)168-90(11)135(198)176-111(51-33-37-69-157)142(205)177-112(52-34-38-70-158)143(206)180-116(73-93-39-21-16-22-40-93)139(202)162-78-123(192)173-109(49-31-35-67-155)140(203)167-92(13)137(200)179-117(74-94-41-23-17-24-42-94)149(212)187-132(87(7)8)151(214)163-79-125(194)175-113(65-66-127(196)197)144(207)188-134(89(10)15-2)153(216)183-115(72-86(5)6)146(209)182-119(76-122(159)191)148(211)185-121(83-190)154(217)218/h16-30,39-48,53-64,77,84-92,109-121,132-134,171-172,189-190H,14-15,31-38,49-52,65-76,78-83,155-158H2,1-13H3,(H2,159,191)(H,160,165)(H,161,201)(H,162,202)(H,163,214)(H,164,215)(H,166,204)(H,167,203)(H,168,213)(H,173,192)(H,174,193)(H,175,194)(H,176,198)(H,177,205)(H,178,199)(H,179,200)(H,180,206)(H,181,208)(H,182,209)(H,183,216)(H,184,210)(H,185,211)(H,186,195)(H,187,212)(H,188,207)(H,196,197)(H,217,218)/t88-,89-,90-,91-,92-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,132-,133-,134-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C CCC(C)C(NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O)C(C)CC)C(C)C VUMBYDWMZCNENB-JUWNLKSTSA-N . PDC_00585 "AXAXAXAXAXAXAXA - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate 1" Investigative . 1822.151 . C97H120N20O16 536.95 1820.919118 5.7237 133 18 18 35 "InChI=1S/C97H120N20O16/c1-50(75(98)118)100-84(127)91(9,10)112-77(120)52(3)102-86(129)93(13,14)114-79(122)54(5)104-88(131)95(17,18)116-81(124)56(7)106-90(133)97(21,22)117-82(125)57(8)105-89(132)96(19,20)115-80(123)55(6)103-87(130)94(15,16)113-78(121)53(4)101-85(128)92(11,12)111-76(119)51(2)99-83(126)62-40-38-61(39-41-62)74-69-48-46-67(109-69)72(59-34-28-24-29-35-59)65-44-42-63(107-65)71(58-32-26-23-27-33-58)64-43-45-66(108-64)73(60-36-30-25-31-37-60)68-47-49-70(74)110-68/h23-57,109-110H,1-22H3,(H2,98,118)(H,99,126)(H,100,127)(H,101,128)(H,102,129)(H,103,130)(H,104,131)(H,105,132)(H,106,133)(H,111,119)(H,112,120)(H,113,121)(H,114,122)(H,115,123)(H,116,124)(H,117,125)/t50-,51-,52-,53-,54-,55-,56-,57-/m1/s1" C[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CC(NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O HOLYHQMUORQKEE-ZCCBMJCESA-N . PDC_00586 "AXAXAXAXAXAXAXA - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate 2" Investigative . 1822.151 . C97H120N20O16 536.95 1820.919118 5.7237 133 18 18 35 "InChI=1S/C97H120N20O16/c1-50(75(98)118)100-84(127)91(9,10)112-77(120)52(3)102-86(129)93(13,14)114-79(122)54(5)104-88(131)95(17,18)116-81(124)56(7)106-90(133)97(21,22)117-82(125)57(8)105-89(132)96(19,20)115-80(123)55(6)103-87(130)94(15,16)113-78(121)53(4)101-85(128)92(11,12)111-76(119)51(2)99-83(126)62-40-38-61(39-41-62)74-69-48-46-67(109-69)72(59-34-28-24-29-35-59)65-44-42-63(107-65)71(58-32-26-23-27-33-58)64-43-45-66(108-64)73(60-36-30-25-31-37-60)68-47-49-70(74)110-68/h23-57,109-110H,1-22H3,(H2,98,118)(H,99,126)(H,100,127)(H,101,128)(H,102,129)(H,103,130)(H,104,131)(H,105,132)(H,106,133)(H,111,119)(H,112,120)(H,113,121)(H,114,122)(H,115,123)(H,116,124)(H,117,125)/t50-,51-,52-,53-,54-,55-,56-,57-/m0/s1" C[C@H](NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CC(NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O HOLYHQMUORQKEE-VHQHBSIPSA-N . PDC_00587 "GIGKFLHSAKKFGKAFVGEILNS - 5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 3089.648 . C160H210N34O30 1017.57 3087.595211 3.5127 224 35 35 91 "InChI=1S/C160H210N34O30/c1-13-93(9)139(192-132(201)86-167-143(206)104-59-57-103(58-60-104)137-112-67-65-110(176-112)135(101-49-29-19-30-50-101)108-63-61-106(174-108)134(100-47-27-18-28-48-100)107-62-64-109(175-107)136(102-51-31-20-32-52-102)111-66-68-113(137)177-111)158(221)170-85-130(199)179-115(54-34-38-72-162)146(209)186-122(78-98-43-23-16-24-44-98)152(215)184-119(75-90(3)4)150(213)187-124(80-105-82-166-89-171-105)153(216)190-126(87-195)156(219)173-95(11)141(204)181-116(55-35-39-73-163)147(210)182-117(56-36-40-74-164)148(211)185-121(77-97-41-21-15-22-42-97)144(207)168-83-129(198)178-114(53-33-37-71-161)145(208)172-96(12)142(205)183-123(79-99-45-25-17-26-46-99)155(218)193-138(92(7)8)157(220)169-84-131(200)180-118(69-70-133(202)203)149(212)194-140(94(10)14-2)159(222)189-120(76-91(5)6)151(214)188-125(81-128(165)197)154(217)191-127(88-196)160(223)224/h15-32,41-52,57-68,82,89-96,114-127,138-140,176-177,195-196H,13-14,33-40,53-56,69-81,83-88,161-164H2,1-12H3,(H2,165,197)(H,166,171)(H,167,206)(H,168,207)(H,169,220)(H,170,221)(H,172,208)(H,173,219)(H,178,198)(H,179,199)(H,180,200)(H,181,204)(H,182,210)(H,183,205)(H,184,215)(H,185,211)(H,186,209)(H,187,213)(H,188,214)(H,189,222)(H,190,216)(H,191,217)(H,192,201)(H,193,218)(H,194,212)(H,202,203)(H,223,224)/t93-,94-,95-,96-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,138-,139-,140-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C CCC(C)C(NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O)C(C)CC)C(C)C NSTJKXFRKJKONK-XSJGHZQFSA-N . PDC_00588 Tetrapeptide 1 - FMOC chloride conjugate Investigative . 720.82 . C38H48N4O10 211.67 720.3370437 1.6057 52 6 9 15 "InChI=1S/C38H48N4O10/c1-22(35(47)40-30(20-43)36(48)41-34(38(50)51)23-10-3-2-4-11-23)39-37(49)31-18-24(44)19-42(31)32(45)16-9-17-33(46)52-21-29-27-14-7-5-12-25(27)26-13-6-8-15-28(26)29/h5-8,12-15,22-24,29-31,34,43-44H,2-4,9-11,16-21H2,1H3,(H,39,49)(H,40,47)(H,41,48)(H,50,51)/t22-,24+,30-,31-,34-/m0/s1" C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C1CCCCC1 CC(NC(=O)C1CC(O)CN1C(=O)CCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CO)C(=O)NC(C(=O)O)C1CCCCC1 MDBMDPFQFBASML-ZPZSXRRCSA-N . PDC_00589 Pentapeptide 1 - H-glutaminyl-4-aminobenzyl phosphoramide mustard conjugate 1 Investigative . 1050.826 . C40H58Cl2F4N9O13P 342.22 1049.320488 0.5584 69 10 12 27 "InChI=1S/C40H58Cl2F4N9O13P/c1-20(49-39(65)26-16-22(57)17-55(26)28(59)8-5-9-29(60)61)36(62)51-25(18-56)38(64)52-34(21-6-3-2-4-7-21)40(66)50-24(10-11-27(47)58)37(63)53-35-32(45)30(43)23(31(44)33(35)46)19-68-69(48,67)54(14-12-41)15-13-42/h20-22,24-26,34,56-57H,2-19H2,1H3,(H2,47,58)(H2,48,67)(H,49,65)(H,50,66)(H,51,62)(H,52,64)(H,53,63)(H,60,61)/t20-,22+,24-,25-,26-,34-,69?/m0/s1" C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1c(F)c(F)c(COP(N)(=O)N(CCCl)CCCl)c(F)c1F)C1CCCCC1 CC(NC(=O)C1CC(O)CN1C(=O)CCCC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)Nc1c(F)c(F)c(COP(N)(=O)N(CCCl)CCCl)c(F)c1F)C1CCCCC1 XMNNKLMDHOBTCU-KRUYCESSSA-N . PDC_00590 Pentapeptide 1 - H-glutaminyl-4-aminobenzyl phosphoramide mustard conjugate 2 Investigative . 1014.846 . C40H60Cl2F2N9O13P 342.22 1013.339331 0.2802 67 10 12 27 "InChI=1S/C40H60Cl2F2N9O13P/c1-22(47-39(63)31-18-25(55)19-53(31)33(57)8-5-9-34(58)59)36(60)50-30(20-54)38(62)51-35(23-6-3-2-4-7-23)40(64)49-29(10-11-32(45)56)37(61)48-24-16-27(43)26(28(44)17-24)21-66-67(46,65)52(14-12-41)15-13-42/h16-17,22-23,25,29-31,35,54-55H,2-15,18-21H2,1H3,(H2,45,56)(H2,46,65)(H,47,63)(H,48,61)(H,49,64)(H,50,60)(H,51,62)(H,58,59)/t22-,25+,29-,30-,31-,35-,67?/m0/s1" C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cc(F)c(COP(N)(=O)N(CCCl)CCCl)c(F)c1)C1CCCCC1 CC(NC(=O)C1CC(O)CN1C(=O)CCCC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)Nc1cc(F)c(COP(N)(=O)N(CCCl)CCCl)c(F)c1)C1CCCCC1 ZFPRXVFGPPXDSA-CQAUXZAQSA-N . PDC_00591 Pentapeptide 1 - H-glutaminyl-4-aminobenzyl phosphoramide mustard conjugate 3 Investigative . 996.856 . C40H61Cl2FN9O13P 342.22 995.3487532 0.1411 66 10 12 27 "InChI=1S/C40H61Cl2FN9O13P/c1-23(46-39(62)31-19-26(54)20-52(31)33(56)8-5-9-34(57)58)36(59)49-30(21-53)38(61)50-35(25-6-3-2-4-7-25)40(63)48-29(12-13-32(44)55)37(60)47-28-11-10-24(18-27(28)43)22-65-66(45,64)51(16-14-41)17-15-42/h10-11,18,23,25-26,29-31,35,53-54H,2-9,12-17,19-22H2,1H3,(H2,44,55)(H2,45,64)(H,46,62)(H,47,60)(H,48,63)(H,49,59)(H,50,61)(H,57,58)/t23-,26+,29-,30-,31-,35-,66?/m0/s1" C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc(COP(N)(=O)N(CCCl)CCCl)cc1F)C1CCCCC1 CC(NC(=O)C1CC(O)CN1C(=O)CCCC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)Nc1ccc(COP(N)(=O)N(CCCl)CCCl)cc1F)C1CCCCC1 VWPARJLBZKTVTM-OXFOQFNLSA-N . PDC_00593 Pentapeptide 1 - H-glutaminyl-4-aminobenzyl phosphoramide mustard conjugate 4 Investigative . 978.866 . C40H62Cl2N9O13P 342.22 977.358175 0.002 65 10 12 27 "InChI=1S/C40H62Cl2N9O13P/c1-24(45-39(61)31-20-28(53)21-51(31)33(55)8-5-9-34(56)57)36(58)48-30(22-52)38(60)49-35(26-6-3-2-4-7-26)40(62)47-29(14-15-32(43)54)37(59)46-27-12-10-25(11-13-27)23-64-65(44,63)50(18-16-41)19-17-42/h10-13,24,26,28-31,35,52-53H,2-9,14-23H2,1H3,(H2,43,54)(H2,44,63)(H,45,61)(H,46,59)(H,47,62)(H,48,58)(H,49,60)(H,56,57)/t24-,28+,29-,30-,31-,35-,65?/m0/s1" C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc(COP(N)(=O)N(CCCl)CCCl)cc1)C1CCCCC1 CC(NC(=O)C1CC(O)CN1C(=O)CCCC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)Nc1ccc(COP(N)(=O)N(CCCl)CCCl)cc1)C1CCCCC1 IYFBAXSLBJBFAG-FIFUHNAGSA-N . PDC_00594 Pentapeptide 2 - Dansylglycine conjugate 1 Investigative . 1412.759 . C76H101N9O15S 316.33 1411.713785 8.5758 101 8 16 32 "InChI=1S/C76H101N9O15S/c1-49(2)60(48-97-84-71(93)100-75(12,13)14)81-69(91)59(45-66(88)99-74(9,10)11)80-68(90)58(44-50-38-40-54(41-39-50)98-73(6,7)8)79-70(92)61(47-96-72(3,4)5)82-67(89)57(78-65(87)46-77-101(94,95)63-37-27-34-55-56(63)35-26-36-62(55)85(15)16)42-43-64(86)83-76(51-28-20-17-21-29-51,52-30-22-18-23-31-52)53-32-24-19-25-33-53/h17-41,49,57-61,77H,42-48H2,1-16H3,(H,78,87)(H,79,92)(H,80,90)(H,81,91)(H,82,89)(H,83,86)(H,84,93)/t57-,58-,59-,60+,61-/m0/s1" CC(C)[C@@H](CONC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12 CC(C)C(CONC(=O)OC(C)(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)C(COC(C)(C)C)NC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12 JPQGHMJREVEPHD-YRXYAOOASA-N . PDC_00595 Pentapeptide 2 - Dansylglycine conjugate 2 Investigative . 1212.477 . C66H81N7O13S 276.97 1211.561307 7.0633 87 7 13 27 "InChI=1S/C66H81N7O13S/c1-63(2,3)84-42-53(61(79)69-51(39-43-33-35-47(36-34-43)85-64(4,5)6)60(78)70-52(62(80)81)40-58(76)86-65(7,8)9)71-59(77)50(68-57(75)41-67-87(82,83)55-32-22-29-48-49(55)30-21-31-54(48)73(10)11)37-38-56(74)72-66(44-23-15-12-16-24-44,45-25-17-13-18-26-45)46-27-19-14-20-28-46/h12-36,50-53,67H,37-42H2,1-11H3,(H,68,75)(H,69,79)(H,70,78)(H,71,77)(H,72,74)(H,80,81)/t50-,51-,52-,53-/m0/s1" CN(C)c1cccc2c(S(=O)(=O)NCC(=O)N[C@@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](Cc3ccc(OC(C)(C)C)cc3)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)cccc12 CN(C)c1cccc2c(S(=O)(=O)NCC(=O)NC(CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)NC(COC(C)(C)C)C(=O)NC(Cc3ccc(OC(C)(C)C)cc3)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)O)cccc12 ZAONUTBDUCUXPH-DLWBLUATSA-N . PDC_00596 Pentapeptide 2 - Dansylglycine & Fusicoccin A (FC) conjugate Investigative . 1582.876 . C80H111N9O22S 464.42 1581.756437 3.027 112 14 23 39 "InChI=1S/C80H111N9O22S/c1-13-79(7,8)108-42-62-70(97)71(98)72(99)78(110-62)111-73-68-54(43(2)3)33-64(80(68,9)35-55-49(39-106-12)26-29-51(55)45(6)69(73)96)107-40-48-19-15-14-18-47(48)36-82-109-41-60(44(4)5)88-76(102)58(34-67(94)95)86-75(101)57(32-46-24-27-50(91)28-25-46)85-77(103)59(38-90)87-74(100)56(30-31-65(81)92)84-66(93)37-83-112(104,105)63-23-17-20-52-53(63)21-16-22-61(52)89(10)11/h13-25,27-28,35-36,43-45,49,51,56-60,62,64,69-73,78,83,90-91,96-99H,1,26,29-34,37-42H2,2-12H3,(H2,81,92)(H,84,93)(H,85,103)(H,86,101)(H,87,100)(H,88,102)(H,94,95)/b55-35-,82-36?/t45-,49-,51+,56+,57+,58+,59+,60-,62-,64+,69-,70-,71+,72-,73-,78-,80+/m1/s1" C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)C[C@H](OCc4ccccc4C=NOC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNS(=O)(=O)c4cccc5c(N(C)C)cccc45)C(C)C)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C=CC(C)(C)OCC1OC(OC2C3=C(C(C)C)CC(OCc4ccccc4C=NOCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc4ccc(O)cc4)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNS(=O)(=O)c4cccc5c(N(C)C)cccc45)C(C)C)C3(C)C=C3C(COC)CCC3C(C)C2O)C(O)C(O)C1O HKQKXWMYFJCWDC-DJMCAGBASA-N . PDC_00597 Somatostatin backbone cyclic analog - Combretastatin A4 conjugate Investigative . 1706.026 . C89H104N14O17S2 449.28 1704.71453 6.0332 122 14 20 31 "InChI=1S/C89H104N14O17S2/c1-54(104)79-87(113)100-71(44-57-26-13-8-14-27-57)88(114)103(52-77(91)105)40-41-121-122-53-72(101-82(108)67(42-55-22-9-6-10-23-55)95-78(106)33-21-39-92-89(115)120-74-45-58(36-37-73(74)116-2)34-35-59-46-75(117-3)80(119-5)76(47-59)118-4)86(112)97-68(43-56-24-11-7-12-25-56)83(109)98-70(49-61-51-94-65-31-18-16-29-63(61)65)85(111)99-69(48-60-50-93-64-30-17-15-28-62(60)64)84(110)96-66(81(107)102-79)32-19-20-38-90/h6-18,22-31,34-37,45-47,50-51,54,66-72,79,93-94,104H,19-21,32-33,38-44,48-49,52-53,90H2,1-5H3,(H2,91,105)(H,92,115)(H,95,106)(H,96,110)(H,97,112)(H,98,109)(H,99,111)(H,100,113)(H,101,108)(H,102,107)/b35-34-/t54-,66-,67+,68-,69+,70-,71-,72-,79-/m0/s1" COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)NCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)NCCCC(=O)NC(Cc1ccccc1)C(=O)NC1CSSCCN(CC(N)=O)C(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O FAPRNJDTMCNGKX-HYCIRWGISA-N . PDC_00598 Somatostatin backbone cyclic analog - N-[2-[(4-hydroxyphenyl)amino]-3-pyridinyl]-4-methoxy-Benzenesulfonamide conjugate Investigative . 1761.091 . C89H101N17O16S3 492.68 1759.677433 5.7764 125 16 21 31 "InChI=1S/C89H101N17O16S3/c1-55(107)79-87(116)102-75(48-58-24-10-5-11-25-58)88(117)106(53-77(91)108)44-45-123-124-54-76(103-82(111)71(46-56-20-6-3-7-21-56)97-78(109)32-19-43-93-89(118)122-63-35-33-61(34-36-63)96-80-69(31-18-42-92-80)105-125(119,120)64-39-37-62(121-2)38-40-64)86(115)99-72(47-57-22-8-4-9-23-57)83(112)100-74(50-60-52-95-68-29-15-13-27-66(60)68)85(114)101-73(49-59-51-94-67-28-14-12-26-65(59)67)84(113)98-70(81(110)104-79)30-16-17-41-90/h3-15,18,20-29,31,33-40,42,51-52,55,70-76,79,94-95,105,107H,16-17,19,30,32,41,43-50,53-54,90H2,1-2H3,(H2,91,108)(H,92,96)(H,93,118)(H,97,109)(H,98,113)(H,99,115)(H,100,112)(H,101,114)(H,102,116)(H,103,111)(H,104,110)/t55-,70-,71+,72-,73+,74-,75-,76-,79-/m0/s1" COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(OC(=O)NCCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H]3CSSCCN(CC(N)=O)C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4ccccc4)NC3=O)cc2)cc1 COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(OC(=O)NCCCC(=O)NC(Cc3ccccc3)C(=O)NC3CSSCCN(CC(N)=O)C(=O)C(Cc4ccccc4)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(Cc4ccccc4)NC3=O)cc2)cc1 SPFFQJMMWRKKEL-QGNYYCEWSA-N . PDC_00599 "Somatostatin backbone cyclic analog - 5-[[2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,3-dioxo-1H-benz[de]isoquinolin-5-yl]amino]-5-oxo-Pentanoic acid conjugate" Investigative . 1743.095 . C91H107N17O15S2 472.85 1741.757398 4.2758 125 15 19 32 "InChI=1S/C91H107N17O15S2/c1-55(109)81-88(120)103-74(46-58-26-11-6-12-27-58)91(123)107(53-76(93)110)42-43-124-125-54-75(104-83(115)70(44-56-22-7-4-8-23-56)98-79(113)37-21-39-94-77(111)35-20-36-78(112)97-62-47-59-28-19-31-65-80(59)66(50-62)90(122)108(89(65)121)41-40-106(2)3)87(119)100-71(45-57-24-9-5-10-25-57)84(116)101-73(49-61-52-96-68-33-16-14-30-64(61)68)86(118)102-72(48-60-51-95-67-32-15-13-29-63(60)67)85(117)99-69(82(114)105-81)34-17-18-38-92/h4-16,19,22-33,47,50-52,55,69-75,81,95-96,109H,17-18,20-21,34-46,48-49,53-54,92H2,1-3H3,(H2,93,110)(H,94,111)(H,97,112)(H,98,113)(H,99,117)(H,100,119)(H,101,116)(H,102,118)(H,103,120)(H,104,115)(H,105,114)/t55-,69-,70+,71-,72+,73-,74-,75-,81-/m0/s1" C[C@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)CSSCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC1=O CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CCCNC(=O)CCCC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)CSSCCN(CC(N)=O)C(=O)C(Cc2ccccc2)NC1=O AIHJLSQGCCDTNH-SJTUSTMXSA-N . PDC_00600 Somatostatin backbone cyclic analog - Camptothecin conjugate Investigative . 1738.031 . C91H100N16O16S2 473.55 1736.694463 4.8669 125 14 21 26 "InChI=1S/C91H100N16O16S2/c1-3-91(64-46-75-79-60(43-57-28-13-16-31-65(57)98-79)49-107(75)87(118)63(64)51-122-89(91)120)123-90(121)94-37-21-35-77(110)97-69(40-54-22-7-4-8-23-54)81(112)104-74-52-125-124-39-38-106(50-76(93)109)88(119)73(42-56-26-11-6-12-27-56)103-86(117)78(53(2)108)105-80(111)68(34-19-20-36-92)99-83(114)71(44-58-47-95-66-32-17-14-29-61(58)66)102-84(115)72(45-59-48-96-67-33-18-15-30-62(59)67)101-82(113)70(100-85(74)116)41-55-24-9-5-10-25-55/h4-18,22-33,43,46-48,53,68-74,78,95-96,108H,3,19-21,34-42,44-45,49-52,92H2,1-2H3,(H2,93,109)(H,94,121)(H,97,110)(H,99,114)(H,100,116)(H,101,113)(H,102,115)(H,103,117)(H,104,112)(H,105,111)/t53-,68-,69+,70-,71+,72-,73-,74-,78-,91-/m0/s1" CC[C@@]1(OC(=O)NCCCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]2CSSCCN(CC(N)=O)C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CCC1(OC(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)NC2CSSCCN(CC(N)=O)C(=O)C(Cc3ccccc3)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(Cc3ccccc3)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 WCRAOQBOWCTZBI-FGYRQDPRSA-N . PDC_00601 Somatostatin backbone cyclic analog - Chlorambucil conjugate Investigative . 1649.881 . C84H103Cl2N15O12S2 406.37 1647.672911 5.4629 115 14 16 33 "InChI=1S/C84H103Cl2N15O12S2/c1-54(102)76-83(112)97-71(47-58-23-9-4-10-24-58)84(113)101(52-73(88)103)43-44-114-115-53-72(98-78(107)67(45-56-19-5-2-6-20-56)92-75(105)32-18-40-89-74(104)31-17-25-55-33-35-61(36-34-55)100(41-37-85)42-38-86)82(111)94-68(46-57-21-7-3-8-22-57)79(108)95-70(49-60-51-91-65-29-14-12-27-63(60)65)81(110)96-69(48-59-50-90-64-28-13-11-26-62(59)64)80(109)93-66(77(106)99-76)30-15-16-39-87/h2-14,19-24,26-29,33-36,50-51,54,66-72,76,90-91,102H,15-18,25,30-32,37-49,52-53,87H2,1H3,(H2,88,103)(H,89,104)(H,92,105)(H,93,109)(H,94,111)(H,95,108)(H,96,110)(H,97,112)(H,98,107)(H,99,106)/t54-,66-,67+,68-,69+,70-,71-,72-,76-/m0/s1" C[C@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)CSSCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC1=O CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CCCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)CSSCCN(CC(N)=O)C(=O)C(Cc2ccccc2)NC1=O RXWZFZZOTRILCB-BUHROFQWSA-N . PDC_00602 Ubiquicidin (UBI) 31-38 - Coumarintriazole derivative 6 conjugate Investigative . 1446.71 . C64H99N23O14S 616.8 1445.746256 -3.6079 102 18 22 47 "InChI=1S/C64H99N23O14S/c1-5-86(6-2)40-20-18-38-33-49(61(100)101-50(38)34-40)87-35-39(84-85-87)19-24-51(89)77-42(13-9-28-73-62(67)68)55(94)76-36(3)54(93)78-43(12-7-8-27-65)56(95)79-44(14-10-29-74-63(69)70)57(96)80-45(15-11-30-75-64(71)72)58(97)82-47(26-31-102-4)60(99)81-46(23-25-52(90)91)59(98)83-48(53(66)92)32-37-16-21-41(88)22-17-37/h16-18,20-22,33-36,42-48,88H,5-15,19,23-32,65H2,1-4H3,(H2,66,92)(H,76,94)(H,77,89)(H,78,93)(H,79,95)(H,80,96)(H,81,99)(H,82,97)(H,83,98)(H,90,91)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t36-,42-,43-,44-,45-,46-,47-,48-/m0/s1" CCN(CC)c1ccc2cc(-n3cc(CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)nn3)c(=O)oc2c1 CCN(CC)c1ccc2cc(-n3cc(CCC(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(Cc4ccc(O)cc4)C(N)=O)nn3)c(=O)oc2c1 BSRQIOHNQNKZPS-VUSFATCJSA-N . PDC_00603 Tridecaptin A1 - Rifampicin conjugate 1 Investigative . . . . . . . . . . . . . . . . PDC_00604 Tridecaptin A1 - Rifampicin conjugate 2 Investigative . . . . . . . . . . . . . . . . PDC_00605 Tridecaptin A1 - Erythromycin conjugate 1 Investigative . 2381.84 . C112H185N23O33 832.76 2380.350515 -4.4364 168 26 41 66 "InChI=1S/C112H185N23O33/c1-21-61(7)90(106(153)120-67(13)107(154)155)130-105(152)88(60(5)6)129-99(146)74(122-100(147)78(49-69-28-24-23-25-29-69)126-98(145)77(36-39-115)123-97(144)76(35-38-114)124-103(150)81(57-137)128-101(148)79(50-70-53-118-73-31-27-26-30-72(70)73)127-102(149)80(56-136)121-85(139)54-119-96(143)75(34-37-113)125-104(151)87(116)59(3)4)32-33-84(138)117-40-42-160-44-46-162-47-45-161-43-41-135-55-71(131-133-135)58-163-132-89-62(8)51-110(15,157)95(168-109-91(140)82(134(18)19)48-63(9)164-109)65(11)92(167-86-52-111(16,159-20)94(142)68(14)165-86)66(12)108(156)166-83(22-2)112(17,158)93(141)64(89)10/h23-31,53,55,59-68,74-83,86-88,90-95,109,118,136-137,140-142,157-158H,21-22,32-52,54,56-58,113-116H2,1-20H3,(H,117,138)(H,119,143)(H,120,153)(H,121,139)(H,122,147)(H,123,144)(H,124,150)(H,125,151)(H,126,145)(H,127,149)(H,128,148)(H,129,146)(H,130,152)(H,154,155)/t61-,62+,63+,64-,65-,66+,67-,68-,74-,75+,76-,77+,78-,79+,80+,81-,82-,83+,86-,87+,88-,90+,91+,92-,93+,94-,95+,109-,110+,111+,112+/m0/s1" CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCn1cc(CON=C2[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]2C)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)NCCOCCOCCOCCn1cc(CON=C2C(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C2C)nn1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)C(CCN)NC(=O)C(N)C(C)C)C(C)C)C(=O)NC(C)C(=O)O ZVHCULHKQHCNPR-QILYLSKCSA-N . PDC_00606 Tridecaptin A1 - Erythromycin conjugate 2 Investigative . 2508.039 . C120H199N23O34 835.84 2506.45498 -1.9184 177 26 41 73 "InChI=1S/C120H199N23O34/c1-22-25-26-27-31-38-92(147)136-95(66(4)5)112(160)132-82(41-44-121)104(152)126-61-93(148)128-87(63-144)110(158)134-86(57-77-60-125-80-37-33-32-36-79(77)80)109(157)135-88(64-145)111(159)131-83(42-45-122)105(153)130-84(43-46-123)106(154)133-85(56-76-34-29-28-30-35-76)108(156)129-81(107(155)137-96(67(6)7)113(161)138-98(68(8)23-2)114(162)127-74(14)115(163)164)39-40-91(146)124-47-49-169-51-53-171-54-52-170-50-48-143-62-78(139-141-143)65-172-140-97-69(9)58-118(16,166)103(177-117-99(149)89(142(19)20)55-70(10)173-117)72(12)100(176-94-59-119(17,168-21)102(151)75(15)174-94)73(13)116(165)175-90(24-3)120(18,167)101(150)71(97)11/h28-30,32-37,60,62,66-75,81-90,94-96,98-103,117,125,144-145,149-151,166-167H,22-27,31,38-59,61,63-65,121-123H2,1-21H3,(H,124,146)(H,126,152)(H,127,162)(H,128,148)(H,129,156)(H,130,153)(H,131,159)(H,132,160)(H,133,154)(H,134,158)(H,135,157)(H,136,147)(H,137,155)(H,138,161)(H,163,164)/t68-,69+,70+,71-,72-,73+,74-,75-,81-,82+,83-,84+,85-,86+,87+,88-,89-,90+,94-,95+,96-,98+,99+,100-,101+,102-,103+,117-,118+,119+,120+/m0/s1" CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCn1cc(CON=C2[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]2C)nn1)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C CCCCCCCC(=O)NC(C(=O)NC(CCN)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CCN)C(=O)NC(CCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)NCCOCCOCCOCCn1cc(CON=C2C(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C2C)nn1)C(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)O)C(C)CC)C(C)C)C(C)C UGTZTFRCNMYKDN-FTTXAYIISA-N . PDC_00607 Tridecaptin A1 - Vancomycin conjugate 1 Investigative . 3081.175 . C141H193Cl2N31O43 1156.62 3078.324559 -6.8877 217 40 51 71 "InChI=1S/C141H193Cl2N31O43/c1-13-67(8)108(134(202)155-68(9)139(207)208)166-133(201)107(66(6)7)165-124(192)84(157-126(194)89(46-70-19-15-14-16-20-70)161-123(191)87(33-36-146)158-122(190)86(32-35-145)159-130(198)93(62-176)164-127(195)90(50-75-57-152-83-22-18-17-21-78(75)83)162-129(197)92(61-175)156-103(183)59-154-121(189)85(31-34-144)160-131(199)106(148)65(4)5)26-30-102(182)151-37-39-209-41-43-211-44-42-210-40-38-174-60-76(172-173-174)58-153-132(200)111-80-53-77(178)54-95(180)105(80)79-47-71(23-27-94(79)179)109-135(203)171-113(138(206)169-111)115(185)73-25-29-97(82(143)49-73)214-99-52-74-51-98(118(99)217-140-119(117(187)116(186)100(63-177)215-140)216-104-56-141(11,149)120(188)69(10)212-104)213-96-28-24-72(48-81(96)142)114(184)112(170-125(193)88(150-12)45-64(2)3)137(205)163-91(55-101(147)181)128(196)167-110(74)136(204)168-109/h14-25,27-29,47-49,51-54,57,60,64-69,84-93,100,104,106-117,119-120,140,150,152,175-180,184-188H,13,26,30-46,50,55-56,58-59,61-63,144-146,148-149H2,1-12H3,(H2,147,181)(H,151,182)(H,153,200)(H,154,189)(H,155,202)(H,156,183)(H,157,194)(H,158,190)(H,159,198)(H,160,199)(H,161,191)(H,162,197)(H,163,205)(H,164,195)(H,165,192)(H,166,201)(H,167,196)(H,168,204)(H,169,206)(H,170,193)(H,171,203)(H,207,208)/t67-,68-,69-,84-,85+,86-,87+,88+,89-,90+,91-,92+,93-,100+,104-,106+,107-,108+,109+,110+,111-,112+,113-,114+,115+,116+,117-,119+,120+,140-,141-/m0/s1" CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCn1cc(CNC(=O)[C@H]2NC(=O)[C@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@H]3O)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)NCCOCCOCCOCCn1cc(CNC(=O)C2NC(=O)C3NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c5ccc(c(Cl)c5)Oc5cc4cc(c5OC4OC(CO)C(O)C(O)C4OC4CC(C)(N)C(O)C(C)O4)Oc4ccc(cc4Cl)C3O)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)nn1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)C(CCN)NC(=O)C(N)C(C)C)C(C)C)C(=O)NC(C)C(=O)O BMMJGIJFCYGBEQ-RSZQWTPGSA-N . PDC_00608 Tridecaptin A1 - Vancomycin conjugate 2 Investigative . 3207.374 . C149H207Cl2N31O44 1159.7 3204.429024 -4.3697 226 40 51 78 "InChI=1S/C149H207Cl2N31O44/c1-14-16-17-18-22-29-110(191)172-114(72(5)6)140(209)167-92(38-41-152)129(198)161-66-111(192)163-99(68-183)137(206)169-97(57-82-64-159-90-28-24-23-27-85(82)90)135(204)171-100(69-184)138(207)166-93(39-42-153)130(199)165-94(40-43-154)131(200)168-96(53-77-25-20-19-21-26-77)134(203)164-91(132(201)173-115(73(7)8)141(210)174-116(74(9)15-2)142(211)162-75(10)147(216)217)33-37-109(190)158-44-46-218-48-50-220-51-49-219-47-45-182-67-83(180-181-182)65-160-139(208)119-87-60-84(186)61-102(188)113(87)86-54-78(30-34-101(86)187)117-143(212)179-121(146(215)177-119)123(194)80-32-36-104(89(151)56-80)223-106-59-81-58-105(126(106)226-148-127(125(196)124(195)107(70-185)224-148)225-112-63-149(12,156)128(197)76(11)221-112)222-103-35-31-79(55-88(103)150)122(193)120(178-133(202)95(157-13)52-71(3)4)145(214)170-98(62-108(155)189)136(205)175-118(81)144(213)176-117/h19-21,23-28,30-32,34-36,54-56,58-61,64,67,71-76,91-100,107,112,114-125,127-128,148,157,159,183-188,193-197H,14-18,22,29,33,37-53,57,62-63,65-66,68-70,152-154,156H2,1-13H3,(H2,155,189)(H,158,190)(H,160,208)(H,161,198)(H,162,211)(H,163,192)(H,164,203)(H,165,199)(H,166,207)(H,167,209)(H,168,200)(H,169,206)(H,170,214)(H,171,204)(H,172,191)(H,173,201)(H,174,210)(H,175,205)(H,176,213)(H,177,215)(H,178,202)(H,179,212)(H,216,217)/t74-,75-,76-,91-,92+,93-,94+,95+,96-,97+,98-,99+,100-,107+,112-,114+,115-,116+,117+,118+,119-,120+,121-,122+,123+,124+,125-,127+,128+,148-,149-/m0/s1" CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCn1cc(CNC(=O)[C@H]2NC(=O)[C@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@H]3O)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)nn1)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C CCCCCCCC(=O)NC(C(=O)NC(CCN)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CCN)C(=O)NC(CCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)NCCOCCOCCOCCn1cc(CNC(=O)C2NC(=O)C3NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c5ccc(c(Cl)c5)Oc5cc4cc(c5OC4OC(CO)C(O)C(O)C4OC4CC(C)(N)C(O)C(C)O4)Oc4ccc(cc4Cl)C3O)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)nn1)C(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)O)C(C)CC)C(C)C)C(C)C BHSHPXOXIRVMKD-QRMJFVLQSA-N . PDC_00609 Antimicrobial peptide Cm-p5 1 - Biotin conjugate 1 Investigative . 2641.379 . C142H194N22O23S2 668.45 2639.412862 12.51312 189 18 28 64 "InChI=1S/C142H194N22O23S2/c1-28-87(8)117(160-130(175)111(75-85(4)5)156-127(172)108(69-71-115(166)185-138(21,22)23)153-131(176)113(82-184-137(18,19)20)158-125(170)105(150-123(168)104(143)81-183-136(15,16)17)66-50-72-147-134(145)162-188(179,180)120-90(11)88(9)118-102(92(120)13)78-139(24,25)186-118)133(178)159-116(86(6)7)132(177)157-112(77-101-80-164(83-149-101)142(98-60-44-33-45-61-98,99-62-46-34-47-63-99)100-64-48-35-49-65-100)129(174)152-107(68-70-114(165)161-141(95-54-38-30-39-55-95,96-56-40-31-41-57-96)97-58-42-32-43-59-97)126(171)151-106(124(169)155-110(74-84(2)3)128(173)154-109(122(144)167)76-94-52-36-29-37-53-94)67-51-73-148-135(146)163-189(181,182)121-91(12)89(10)119-103(93(121)14)79-140(26,27)187-119/h29-49,52-65,80,83-87,104-113,116-117H,28,50-51,66-79,81-82,143H2,1-27H3,(H2,144,167)(H,150,168)(H,151,171)(H,152,174)(H,153,176)(H,154,173)(H,155,169)(H,156,172)(H,157,177)(H,158,170)(H,159,178)(H,160,175)(H,161,165)(H3,145,147,162)(H3,146,148,163)/t87-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@@H](N)COC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)C(N)COC(C)(C)C)C(=O)NC(C(=O)NC(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C WVXLEMNAXMCUDQ-KJUSJTSCSA-N . PDC_00610 "Pentapeptide 3 - 3-amino-(3β,5β)-Cholan-24-oic aci methyl ester conjugate" Investigative . 2087.695 . C125H147N13O14S 385.13 2086.091117 17.93246 153 9 17 42 "InChI=1S/C125H147N13O14S/c1-79(2)70-106(116(144)132-105(114(126)142)71-84-38-19-12-20-39-84)133-115(143)104(56-37-69-128-119(127)136-153(148,149)113-82(5)81(4)112-99(83(113)6)74-121(7,8)152-112)131-117(145)108(62-63-109(139)135-124(85-40-21-13-22-41-85,86-42-23-14-24-43-86)87-44-25-15-26-45-87)138(76-110(140)130-92-65-67-122(9)91(72-92)58-59-98-102-61-60-101(80(3)57-64-111(141)150-11)123(102,10)68-66-103(98)122)118(146)107(134-120(147)151-77-100-96-54-35-33-52-94(96)95-53-34-36-55-97(95)100)73-93-75-137(78-129-93)125(88-46-27-16-28-47-88,89-48-29-17-30-49-89)90-50-31-18-32-51-90/h12-36,38-55,75,78-80,91-92,98,100-108H,37,56-74,76-77H2,1-11H3,(H2,126,142)(H,130,140)(H,131,145)(H,132,144)(H,133,143)(H,134,147)(H,135,139)(H3,127,128,136)/t80-,91-,92+,98+,101-,102+,103+,104+,105+,106+,107+,108+,122+,123-/m1/s1" COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CN(C(=O)[C@H](Cc5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)cn5)NC(=O)OCC5c6ccccc6-c6ccccc65)[C@@H](CCC(=O)NC(c5ccccc5)(c5ccccc5)c5ccccc5)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c5c(C)c(C)c6c(c5C)CC(C)(C)O6)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5ccccc5)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C COC(=O)CCC(C)C1CCC2C3CCC4CC(NC(=O)CN(C(=O)C(Cc5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)cn5)NC(=O)OCC5c6ccccc6-c6ccccc65)C(CCC(=O)NC(c5ccccc5)(c5ccccc5)c5ccccc5)C(=O)NC(CCCN=C(N)NS(=O)(=O)c5c(C)c(C)c6c(c5C)CC(C)(C)O6)C(=O)NC(CC(C)C)C(=O)NC(Cc5ccccc5)C(N)=O)CCC4(C)C3CCC12C IMWRLAMERDEGKH-TVPXYITDSA-N . PDC_00611 "Tetrapeptide 2 - 3-amino-(3β,5β)-Cholan-24-oic aci methyl ester conjugate" Investigative . 816.096 . C51H65N3O6 122.83 815.4873368 8.9856 60 3 6 13 "InChI=1S/C51H65N3O6/c1-32(18-23-47(56)59-4)42-21-22-43-40-20-19-34-29-35(24-26-50(34,2)44(40)25-27-51(42,43)3)53-46(55)30-52-48(57)45(28-33-12-6-5-7-13-33)54-49(58)60-31-41-38-16-10-8-14-36(38)37-15-9-11-17-39(37)41/h5-17,32,34-35,40-45H,18-31H2,1-4H3,(H,52,57)(H,53,55)(H,54,58)/t32-,34-,35+,40+,42-,43+,44+,45+,50+,51-/m1/s1" COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)OCC5c6ccccc6-c6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C COC(=O)CCC(C)C1CCC2C3CCC4CC(NC(=O)CNC(=O)C(Cc5ccccc5)NC(=O)OCC5c6ccccc6-c6ccccc65)CCC4(C)C3CCC12C PXZCRMAJTMSCOW-IONBSRQASA-N . PDC_00612 Antimicrobial peptide Cm-p5 2 - Biotin conjugate Investigative . 2945.812 . C164H218N22O24S2 662.74 2943.595578 19.54272 212 17 28 76 "InChI=1S/C164H218N22O24S2/c1-26-28-29-30-31-32-33-34-35-61-88-168-137(188)98-186(155(200)130(179-158(201)206-99-126-122-80-59-57-78-120(122)121-79-58-60-81-123(121)126)83-63-90-170-157(167)184-212(204,205)144-109(13)107(11)142-125(111(144)15)96-162(24,25)210-142)135(100-207-159(16,17)18)152(197)174-129(85-87-138(189)208-160(19,20)21)148(193)177-133(92-103(5)6)151(196)181-140(105(9)27-2)154(199)180-139(104(7)8)153(198)178-134(94-119-97-185(101-171-119)164(116-72-51-40-52-73-116,117-74-53-41-54-75-117)118-76-55-42-56-77-118)150(195)173-128(84-86-136(187)182-163(113-66-45-37-46-67-113,114-68-47-38-48-69-114)115-70-49-39-50-71-115)147(192)172-127(146(191)176-132(91-102(3)4)149(194)175-131(145(165)190)93-112-64-43-36-44-65-112)82-62-89-169-156(166)183-211(202,203)143-108(12)106(10)141-124(110(143)14)95-161(22,23)209-141/h36-60,64-81,97,101-105,126-135,139-140H,26-35,61-63,82-96,98-100H2,1-25H3,(H2,165,190)(H,168,188)(H,172,192)(H,173,195)(H,174,197)(H,175,194)(H,176,191)(H,177,193)(H,178,198)(H,179,201)(H,180,199)(H,181,196)(H,182,187)(H3,166,169,183)(H3,167,170,184)/t105-,127-,128-,129-,130-,131-,132-,133-,134-,135-,139-,140-/m0/s1" CCCCCCCCCCCCNC(=O)CN(C(=O)[C@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)CC CCCCCCCCCCCCNC(=O)CN(C(=O)C(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21)C(COC(C)(C)C)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C)C(C)CC BWAXTLRJXFKLAY-WRDDUEDSSA-N . PDC_00613 Antimicrobial peptide Cm-p5 3 - Biotin conjugate Investigative . 2089.669 . C116H153N17O17S 507.24 2088.135107 11.01626 151 14 21 52 "InChI=1S/C116H153N17O17S/c1-20-74(8)98(130-108(143)93(64-72(4)5)127-105(140)90(59-61-96(135)149-113(15,16)17)122-102(137)87(117)69-148-112(12,13)14)110(145)129-97(73(6)7)109(144)128-94(66-85-68-133(70-121-85)116(82-51-36-25-37-52-82,83-53-38-26-39-54-83)84-55-40-27-41-56-84)107(142)124-89(58-60-95(134)131-115(79-45-30-22-31-46-79,80-47-32-23-33-48-80)81-49-34-24-35-50-81)104(139)123-88(103(138)126-92(63-71(2)3)106(141)125-91(101(118)136)65-78-43-28-21-29-44-78)57-42-62-120-111(119)132-151(146,147)100-76(10)75(9)99-86(77(100)11)67-114(18,19)150-99/h21-41,43-56,68,70-74,87-94,97-98H,20,42,57-67,69,117H2,1-19H3,(H2,118,136)(H,122,137)(H,123,139)(H,124,142)(H,125,141)(H,126,138)(H,127,140)(H,128,144)(H,129,145)(H,130,143)(H,131,134)(H3,119,120,132)/t74-,87-,88-,89-,90-,91-,92-,93-,94-,97-,98-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)COC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(N)COC(C)(C)C)C(=O)NC(C(=O)NC(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C JDXXFFQDAPETKS-ITGKMQFGSA-N . PDC_00614 Pentapeptide 3 - Biotin conjugate Investigative . 1883.426 . C112H131N13O12S 358.83 1881.976088 16.23656 138 9 15 48 "InChI=1S/C112H131N13O12S/c1-9-10-11-12-13-14-15-16-17-43-66-115-100(127)73-125(107(132)97(121-109(133)136-74-93-90-61-41-39-59-88(90)89-60-40-42-62-91(89)93)70-87-72-124(75-117-87)112(84-53-33-22-34-54-84,85-55-35-23-36-56-85)86-57-37-24-38-58-86)98(64-65-99(126)122-111(81-47-27-19-28-48-81,82-49-29-20-30-50-82)83-51-31-21-32-52-83)106(131)118-94(104(129)120-96(68-76(2)3)105(130)119-95(103(113)128)69-80-45-25-18-26-46-80)63-44-67-116-108(114)123-138(134,135)102-78(5)77(4)101-92(79(102)6)71-110(7,8)137-101/h18-42,45-62,72,75-76,93-98H,9-17,43-44,63-71,73-74H2,1-8H3,(H2,113,128)(H,115,127)(H,118,131)(H,119,130)(H,120,129)(H,121,133)(H,122,126)(H3,114,116,123)/t94-,95-,96-,97-,98-/m0/s1" CCCCCCCCCCCCNC(=O)CN(C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O CCCCCCCCCCCCNC(=O)CN(C(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O TYBDGSWZUUBVOR-RRCFRZESSA-N . PDC_00615 Tetrapeptide 3 - Biotin conjugate Investigative . 1056.344 . C58H73N9O8S 279.29 1055.530281 5.14286 76 8 10 24 "InChI=1S/C58H73N9O8S/c1-36(2)33-48(55(72)64-47(52(60)69)34-40-21-12-8-13-22-40)65-54(71)46(29-20-32-62-56(61)67-76(73,74)51-38(4)37(3)50-44(39(51)5)35-57(6,7)75-50)63-53(70)45(59)30-31-49(68)66-58(41-23-14-9-15-24-41,42-25-16-10-17-26-42)43-27-18-11-19-28-43/h8-19,21-28,36,45-48H,20,29-35,59H2,1-7H3,(H2,60,69)(H,63,70)(H,64,72)(H,65,71)(H,66,68)(H3,61,62,67)/t45-,46-,47-,48-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(N)CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(N)=O)c(C)c2c1OC(C)(C)C2 CSKALQGJZFTSGZ-KVXOYYPDSA-N . PDC_00616 Pentapeptide 4 - Biotin conjugate Investigative . 1133.511 . C63H88N8O9S 253.71 1132.639497 9.09906 81 6 10 31 "InChI=1S/C63H88N8O9S/c1-9-10-11-12-13-14-15-16-17-25-34-66-55(72)39-71(54(36-41(2)3)59(74)68-53(58(64)73)37-45-27-19-18-20-28-45)60(75)52(69-62(76)79-40-51-48-31-23-21-29-46(48)47-30-22-24-32-49(47)51)33-26-35-67-61(65)70-81(77,78)57-43(5)42(4)56-50(44(57)6)38-63(7,8)80-56/h18-24,27-32,41,51-54H,9-17,25-26,33-40H2,1-8H3,(H2,64,73)(H,66,72)(H,68,74)(H,69,76)(H3,65,67,70)/t52-,53-,54-/m0/s1" CCCCCCCCCCCCNC(=O)CN(C(=O)[C@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O CCCCCCCCCCCCNC(=O)CN(C(=O)C(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O ROEHMAQSUAZPHR-LKDKIUHVSA-N . PDC_00617 "Antimicrobial peptide Cm-p5 1 - 3-amino-(3β,5β)-Cholan-24-oic aci methyl ester conjugate 1" Investigative . 1938.402 . C93H152N26O19 723.45 1937.172707 -1.0364 138 22 26 58 "InChI=1S/C93H152N26O19/c1-13-52(8)77(89(137)114-76(51(6)7)88(136)112-69(43-56-44-100-48-104-56)84(132)107-64(28-30-72(94)122)81(129)105-62(21-17-37-101-90(96)97)79(127)110-67(39-49(2)3)83(131)109-66(78(95)126)41-54-19-15-14-16-20-54)115-85(133)68(40-50(4)5)111-82(130)65(29-31-74(123)124)108-87(135)71(47-121)113-80(128)63(22-18-38-102-91(98)99)106-86(134)70(46-120)103-45-73-116-117-118-119(73)57-33-35-92(10)55(42-57)24-25-58-60-27-26-59(53(9)23-32-75(125)138-12)93(60,11)36-34-61(58)92/h14-16,19-20,44,48-53,55,57-71,76-77,103,120-121H,13,17-18,21-43,45-47H2,1-12H3,(H2,94,122)(H2,95,126)(H,100,104)(H,105,129)(H,106,134)(H,107,132)(H,108,135)(H,109,131)(H,110,127)(H,111,130)(H,112,136)(H,113,128)(H,114,137)(H,115,133)(H,123,124)(H4,96,97,101)(H4,98,99,102)/t52-,53+,55+,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,92-,93+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NCc1nnnn1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]32)C1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NCc1nnnn1C1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)OC)CCC32)C1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C OCYKHLZPIYKYBX-GEXBLZLESA-N . PDC_00618 "Antimicrobial peptide Cm-p5 1 - 3-amino-(3β,5β)-Cholan-24-oic aci methyl ester conjugate 2" Investigative . 1955.425 . C95H155N23O21 717.23 1954.176789 -1.0205 139 22 23 58 "InChI=1S/C95H155N23O21/c1-14-53(8)79(91(138)116-78(52(6)7)90(137)114-71(44-59-45-102-49-105-59)86(133)108-66(29-31-74(96)122)83(130)107-64(22-18-38-103-92(98)99)81(128)112-69(40-50(2)3)85(132)111-68(80(97)127)42-56-20-16-15-17-21-56)117-87(134)70(41-51(4)5)113-84(131)67(30-32-76(124)125)109-88(135)72(47-119)115-82(129)65(23-19-39-104-93(100)101)110-89(136)73(48-120)118(55(10)121)46-75(123)106-58-34-36-94(11)57(43-58)25-26-60-62-28-27-61(54(9)24-33-77(126)139-13)95(62,12)37-35-63(60)94/h15-17,20-21,45,49-54,57-58,60-73,78-79,119-120H,14,18-19,22-44,46-48H2,1-13H3,(H2,96,122)(H2,97,127)(H,102,105)(H,106,123)(H,107,130)(H,108,133)(H,109,135)(H,110,136)(H,111,132)(H,112,128)(H,113,131)(H,114,137)(H,115,129)(H,116,138)(H,117,134)(H,124,125)(H4,98,99,103)(H4,100,101,104)/t53-,54+,57+,58-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,94-,95+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)N(CC(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]32)C1)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)N(CC(=O)NC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)OC)CCC32)C1)C(C)=O)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C FKKGWDPOEXZITR-DFZSBIAPSA-N . PDC_00619 Antimicrobial peptide Cm-p5 1 - Biotin conjugate 2 Investigative . 1935.42 . C90H151N25O20S 732.06 1934.128793 -2.0105 136 24 23 69 "InChI=1S/C90H151N25O20S/c1-10-12-13-14-15-16-17-18-19-25-38-98-70(119)46-115(71(120)33-24-23-32-68-75-66(49-136-68)111-90(135)114-75)67(48-117)85(132)105-58(31-27-40-100-89(95)96)78(125)110-65(47-116)84(131)104-60(35-37-72(121)122)80(127)108-63(42-52(5)6)83(130)113-74(54(9)11-2)87(134)112-73(53(7)8)86(133)109-64(44-56-45-97-50-101-56)82(129)103-59(34-36-69(91)118)79(126)102-57(30-26-39-99-88(93)94)77(124)107-62(41-51(3)4)81(128)106-61(76(92)123)43-55-28-21-20-22-29-55/h20-22,28-29,45,50-54,57-68,73-75,116-117H,10-19,23-27,30-44,46-49H2,1-9H3,(H2,91,118)(H2,92,123)(H,97,101)(H,98,119)(H,102,126)(H,103,129)(H,104,131)(H,105,132)(H,106,128)(H,107,124)(H,108,127)(H,109,133)(H,110,125)(H,112,134)(H,113,130)(H,121,122)(H4,93,94,99)(H4,95,96,100)(H2,111,114,135)/t54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1" CCCCCCCCCCCCNC(=O)CN(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)CC CCCCCCCCCCCCNC(=O)CN(C(=O)CCCCC1SCC2NC(=O)NC21)C(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C)C(C)CC UZVQDXZSAFDENK-CGMXJCLRSA-N . PDC_00620 Antimicrobial peptide Cm-p5 1 - Palmitic acid conjugate Investigative . 1734.133 . C80H136N26O17 697.15 1733.057677 -2.9048 123 22 24 64 "InChI=1S/C80H136N26O17/c1-10-12-13-14-15-16-17-18-19-23-36-106-63(103-104-105-106)42-90-60(43-107)75(120)93-53(29-25-35-89-80(85)86)69(114)100-61(44-108)76(121)95-55(31-33-64(110)111)71(116)98-58(38-47(5)6)74(119)102-66(49(9)11-2)78(123)101-65(48(7)8)77(122)99-59(40-51-41-87-45-91-51)73(118)94-54(30-32-62(81)109)70(115)92-52(28-24-34-88-79(83)84)68(113)97-57(37-46(3)4)72(117)96-56(67(82)112)39-50-26-21-20-22-27-50/h20-22,26-27,41,45-49,52-61,65-66,90,107-108H,10-19,23-25,28-40,42-44H2,1-9H3,(H2,81,109)(H2,82,112)(H,87,91)(H,92,115)(H,93,120)(H,94,118)(H,95,121)(H,96,117)(H,97,113)(H,98,116)(H,99,122)(H,100,114)(H,101,123)(H,102,119)(H,110,111)(H4,83,84,88)(H4,85,86,89)/t49-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1" CCCCCCCCCCCCn1nnnc1CN[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)CC CCCCCCCCCCCCn1nnnc1CNC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C)C(C)CC IBGLZWRIQUTORX-KZPBBPCKSA-N . PDC_00621 "Antimicrobial peptide Cm-p5 1 - 3-amino-(3β,5β)-Cholan-24-oic aci methyl ester conjugate 3" Investigative . 1913.388 . C93H153N23O20 714.15 1912.166224 -1.1979 136 22 23 57 "InChI=1S/C93H153N23O20/c1-13-52(8)77(115-84(130)68(40-50(4)5)111-82(128)65(28-31-74(121)122)107-85(131)70(47-118)113-81(127)63(21-17-37-102-90(97)98)106-79(125)62(94)46-117)88(134)114-76(51(6)7)87(133)112-69(43-57-44-101-48-104-57)89(135)116(45-73(120)105-56-33-35-92(10)55(42-56)24-25-58-60-27-26-59(53(9)23-32-75(123)136-12)93(60,11)36-34-61(58)92)71(29-30-72(95)119)86(132)108-64(22-18-38-103-91(99)100)80(126)110-67(39-49(2)3)83(129)109-66(78(96)124)41-54-19-15-14-16-20-54/h14-16,19-20,44,48-53,55-56,58-71,76-77,117-118H,13,17-18,21-43,45-47,94H2,1-12H3,(H2,95,119)(H2,96,124)(H,101,104)(H,105,120)(H,106,125)(H,107,131)(H,108,132)(H,109,129)(H,110,126)(H,111,128)(H,112,133)(H,113,127)(H,114,134)(H,115,130)(H,121,122)(H4,97,98,102)(H4,99,100,103)/t52-,53+,55+,56-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,92-,93+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(CC(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]32)C1)[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CO)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)N(CC(=O)NC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)OC)CCC32)C1)C(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O)C(C)C HORNKJGRGWMFNL-NSTGRIRWSA-N . PDC_00622 "Antimicrobial peptide Cm-p5 4 - 3-amino-(3β,5β)-Cholan-24-oic aci methyl ester conjugate" Investigative . 1913.388 . C93H153N23O20 708.95 1912.166224 -1.2794 136 23 23 57 "InChI=1S/C93H153N23O20/c1-13-52(8)77(116-86(132)68(40-50(4)5)111-83(129)66(29-31-74(121)122)109-87(133)71(47-118)114-81(127)63(21-17-37-101-90(96)97)106-78(124)62(94)46-117)89(135)115-76(51(6)7)88(134)113-70(43-57-44-100-48-104-57)85(131)108-65(28-30-72(95)119)82(128)107-64(22-18-38-102-91(98)99)80(126)110-67(39-49(2)3)84(130)112-69(41-54-19-15-14-16-20-54)79(125)103-45-73(120)105-56-33-35-92(10)55(42-56)24-25-58-60-27-26-59(53(9)23-32-75(123)136-12)93(60,11)36-34-61(58)92/h14-16,19-20,44,48-53,55-56,58-71,76-77,117-118H,13,17-18,21-43,45-47,94H2,1-12H3,(H2,95,119)(H,100,104)(H,103,125)(H,105,120)(H,106,124)(H,107,128)(H,108,131)(H,109,133)(H,110,126)(H,111,129)(H,112,130)(H,113,134)(H,114,127)(H,115,135)(H,116,132)(H,121,122)(H4,96,97,101)(H4,98,99,102)/t52-,53+,55+,56-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,92-,93+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]32)C1)C(C)C CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CO)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)OC)CCC32)C1)C(C)C VORZQUIPGRNGBW-NSTGRIRWSA-N . PDC_00623 Model major histocompatibility complex (MHC)-binding peptide antigen 1 - 6-Deoxy-6-thio-α-GalCer conjugate Investigative . 2674.507 . C137H225N23O28S 820.36 2672.661015 9.2513 189 26 33 107 "InChI=1S/C137H225N23O28S/c1-9-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-54-72-114(165)145-108(119(169)109(162)71-53-42-40-38-36-24-22-20-18-16-14-10-2)89-187-136-122(172)121(171)120(170)110(188-136)90-189-111-85-115(166)160(134(111)184)87-97-86-159(158-157-97)79-60-57-73-113(164)144-102(81-94-62-47-44-48-63-94)127(177)150-103(82-95-64-49-45-50-65-95)128(178)148-100(70-61-78-143-137(141)142)123(173)146-99(69-56-59-77-139)125(175)154-107(88-161)131(181)155-118(93(8)12-4)133(183)156-117(92(7)11-3)132(182)152-105(84-112(140)163)130(180)151-104(83-96-66-51-46-52-67-96)129(179)149-101(74-75-116(167)168)126(176)147-98(68-55-58-76-138)124(174)153-106(135(185)186)80-91(5)6/h44-52,62-67,85-86,91-93,98-110,117-122,136,161-162,169-172H,9-43,53-61,68-84,87-90,138-139H2,1-8H3,(H2,140,163)(H,144,164)(H,145,165)(H,146,173)(H,147,176)(H,148,178)(H,149,179)(H,150,177)(H,151,180)(H,152,182)(H,153,174)(H,154,175)(H,155,181)(H,156,183)(H,167,168)(H,185,186)(H4,141,142,143)/t92-,93-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110+,117-,118-,119-,120-,121-,122+,136-/m0/s1" CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CSC2=CC(=O)N(Cc3cn(CCCCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)nn3)C2=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CSC2=CC(=O)N(Cc3cn(CCCCC(=O)NC(Cc4ccccc4)C(=O)NC(Cc4ccccc4)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc4ccccc4)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(C)CC)nn3)C2=O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC DPGBMKBAXDREKV-AAPOBUKRSA-N . PDC_00624 Model major histocompatibility complex (MHC)-binding peptide antigen 2 - 6-Deoxy-6-thio-α-GalCer conjugate Investigative . 2517.4 . C128H218N20O26S2 778.29 2515.579259 9.0121 176 27 30 103 "InChI=1S/C128H218N20O26S2/c1-9-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-54-70-106(152)136-102(110(155)103(150)69-53-42-40-38-36-24-22-20-18-16-14-10-2)82-173-127-113(158)112(157)111(156)104(174-127)84-176-175-83-91(131)114(159)141-96(77-88-60-47-44-48-61-88)121(166)142-97(78-89-62-49-45-50-63-89)119(164)139-94(68-59-75-135-128(133)134)115(160)137-93(67-56-58-74-130)117(162)146-101(81-149)123(168)147-109(87(8)12-4)125(170)148-108(86(7)11-3)124(169)144-99(80-105(132)151)122(167)143-98(79-90-64-51-46-52-65-90)120(165)140-95(71-72-107(153)154)118(163)138-92(66-55-57-73-129)116(161)145-100(126(171)172)76-85(5)6/h44-52,60-65,85-87,91-104,108-113,127,149-150,155-158H,9-43,53-59,66-84,129-131H2,1-8H3,(H2,132,151)(H,136,152)(H,137,160)(H,138,163)(H,139,164)(H,140,165)(H,141,159)(H,142,166)(H,143,167)(H,144,169)(H,145,161)(H,146,162)(H,147,168)(H,148,170)(H,153,154)(H,171,172)(H4,133,134,135)/t86-,87-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104+,108-,109-,110-,111-,112-,113+,127-/m0/s1" CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(C)CC)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC YVNUPZZOCKSXPK-TVKZNQMMSA-N . PDC_00625 Functionalized peptide epitope 1 - N-acylbenzimidazolinone (Nbz) conjugate Investigative . 1983.271 . C89H139N29O23 869.49 1982.059862 -5.8945 141 27 26 61 "InChI=1S/C89H139N29O23/c1-10-45(6)69(83(138)109-56(23-16-34-100-87(95)96)74(129)111-60(37-43(2)3)78(133)110-59(24-17-35-101-88(97)98)85(140)117-36-18-25-64(117)82(137)103-47(8)72(127)104-48(9)84(139)118-65-40-49(70(92)125)26-27-53(65)115-89(118)141)116-77(132)54(21-13-14-32-90)106-75(130)58(29-31-67(121)122)108-80(135)62(39-50-42-102-52-20-12-11-19-51(50)52)113-73(128)55(22-15-33-99-86(93)94)107-81(136)63(41-68(123)124)114-79(134)61(38-44(4)5)112-76(131)57(28-30-66(119)120)105-71(126)46(7)91/h11-12,19-20,26-27,40,42-48,54-64,69,102H,10,13-18,21-25,28-39,41,90-91H2,1-9H3,(H2,92,125)(H,103,137)(H,104,127)(H,105,126)(H,106,130)(H,107,136)(H,108,135)(H,109,138)(H,110,133)(H,111,129)(H,112,131)(H,113,128)(H,114,134)(H,115,141)(H,116,132)(H,119,120)(H,121,122)(H,123,124)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t45-,46-,47-,48-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)n1c(=O)[nH]c2ccc(C(N)=O)cc21 CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)n1c(=O)[nH]c2ccc(C(N)=O)cc21 KTAZEKPAAAYKPO-WBVSBFQPSA-N . PDC_00626 Functionalized peptide epitope 2 - Pyrrole-imidazole polyamide conjugate Investigative . 3349.85 . C151H226N50O36S 1245.99 3347.711155 -4.0191 238 39 50 102 "InChI=1S/C151H226N50O36S/c1-20-83(6)122(191-133(219)96(33-23-24-45-152)177-131(217)100(40-42-120(207)208)179-136(222)104(63-87-71-167-95-32-22-21-31-94(87)95)184-129(215)97(34-25-47-164-149(154)155)178-137(223)105(70-121(209)210)185-135(221)103(62-82(4)5)183-132(218)99(39-41-119(205)206)176-125(211)84(7)153)145(231)180-98(35-26-48-165-150(156)157)130(216)182-102(61-81(2)3)134(220)181-101(36-27-49-166-151(158)159)148(234)201-54-29-37-107(201)140(226)169-85(8)126(212)168-86(9)127(213)186-106(80-238)128(214)163-52-56-236-58-60-237-59-57-235-55-44-118(204)187-114-78-199(18)124(188-114)147(233)190-115-79-200(19)123(189-115)146(232)175-93-69-113(198(17)77-93)144(230)171-89-65-108(193(12)73-89)138(224)161-46-28-38-117(203)170-88-64-110(195(14)72-88)141(227)173-91-67-112(197(16)75-91)143(229)174-92-68-111(196(15)76-92)142(228)172-90-66-109(194(13)74-90)139(225)162-51-43-116(202)160-50-30-53-192(10)11/h21-22,31-32,64-69,71-79,81-86,96-107,122,167,238H,20,23-30,33-63,70,80,152-153H2,1-19H3,(H,160,202)(H,161,224)(H,162,225)(H,163,214)(H,168,212)(H,169,226)(H,170,203)(H,171,230)(H,172,228)(H,173,227)(H,174,229)(H,175,232)(H,176,211)(H,177,217)(H,178,223)(H,179,222)(H,180,231)(H,181,220)(H,182,216)(H,183,218)(H,184,215)(H,185,221)(H,186,213)(H,187,204)(H,190,233)(H,191,219)(H,205,206)(H,207,208)(H,209,210)(H4,154,155,164)(H4,156,157,165)(H4,158,159,166)/t83-,84-,85-,86-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,122-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)NCCOCCOCCOCCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n2)n1 CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(CS)C(=O)NCCOCCOCCOCCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n(C)c7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n2)n1 KJZOETFEHLJCIU-HRGSJXKJSA-N . PDC_00627 Tetrapeptide 4 - 1-octyne conjugate Investigative . 565.716 . C27H47N7O6 173.41 565.3587822 0.8681 40 4 9 19 "InChI=1S/C27H47N7O6/c1-7-8-9-10-12-20-17-34(33-32-20)14-11-13-21(35)28-15-22(36)30-24(18(2)3)26(38)29-16-23(37)31-25(19(4)5)27(39)40-6/h17-19,24-25H,7-16H2,1-6H3,(H,28,35)(H,29,38)(H,30,36)(H,31,37)/t24-,25-/m0/s1" CCCCCCc1cn(CCCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)nn1 CCCCCCc1cn(CCCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)OC)C(C)C)C(C)C)nn1 XQPMEHJVNLHAJB-DQEYMECFSA-N . PDC_00628 Tetrapeptide 4 - Coumarine derivative conjugate Investigative . 655.709 . C31H41N7O9 212.85 655.2965759 0.4307 47 4 12 17 "InChI=1S/C31H41N7O9/c1-18(2)28(30(43)33-15-26(41)35-29(19(3)4)31(44)45-5)34-25(40)14-32-24(39)7-6-12-38-16-21(36-37-38)17-46-22-10-8-20-9-11-27(42)47-23(20)13-22/h8-11,13,16,18-19,28-29H,6-7,12,14-15,17H2,1-5H3,(H,32,39)(H,33,43)(H,34,40)(H,35,41)/t28-,29-/m0/s1" COC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1)C(C)C)C(C)C COC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1)C(C)C)C(C)C KMJUBOFOFIRKHY-VMPREFPWSA-N . PDC_00629 GFLG - Doxorubicine conjugate Investigative . 986.041 . C50H59N5O16 325.55 985.3956808 0.2257 71 10 16 19 "InChI=1S/C50H59N5O16/c1-23(2)15-30(55-49(67)31(16-26-11-8-7-9-12-26)54-36(59)20-51-47(65)24(3)4)48(66)52-21-35(58)53-29-17-37(70-25(5)42(29)60)71-33-19-50(68,34(57)22-56)18-28-39(33)46(64)41-40(44(28)62)43(61)27-13-10-14-32(69-6)38(27)45(41)63/h7-14,23,25,29-31,33,37,42,56,60,62,64,68H,3,15-22H2,1-2,4-6H3,(H,51,65)(H,52,66)(H,53,58)(H,54,59)(H,55,67)/t25-,29-,30-,31-,33-,37-,42+,50-/m0/s1" C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O C=C(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O PDFQPTQAJVLHNY-AOOUAPNOSA-N . PDC_00630 Tetrapeptide+dipeptide - Bisarylethyne conjugate 1 Investigative . 842.907 . C42H50N8O11 321.47 842.3599044 -2.6379 61 11 11 20 "InChI=1S/C42H50N8O11/c1-23(2)36(42(61)49-34(22-52)38(44)57)50-41(60)32(19-28-12-16-30(54)17-13-28)47-35(55)20-45-39(58)29-14-10-26(11-15-29)5-4-25-6-8-27(9-7-25)18-31(46-24(3)53)40(59)48-33(21-51)37(43)56/h6-17,23,31-34,36,51-52,54H,18-22H2,1-3H3,(H2,43,56)(H2,44,57)(H,45,58)(H,46,53)(H,47,55)(H,48,59)(H,49,61)(H,50,60)/t31-,32-,33-,34-,36-/m0/s1" CC(=O)N[C@@H](Cc1ccc(C#Cc2ccc(C(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)C(C)C)cc2)cc1)C(=O)N[C@@H](CO)C(N)=O CC(=O)NC(Cc1ccc(C#Cc2ccc(C(=O)NCC(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)NC(CO)C(N)=O)C(C)C)cc2)cc1)C(=O)NC(CO)C(N)=O MNRABEIBXMNVJE-NRYNYGQJSA-N . PDC_00631 Tetrapeptide+dipeptide - Bisarylethyne conjugate 2 Investigative . 714.776 . C37H42N6O9 263.27 714.3013269 -0.6931 52 9 9 16 "InChI=1S/C37H42N6O9/c1-21(2)32(36(50)42-30(20-44)33(39)47)43-35(49)29(18-25-11-15-27(45)16-12-25)41-31(46)19-40-34(48)26-13-9-23(10-14-26)4-3-22-5-7-24(8-6-22)17-28(38)37(51)52/h5-16,21,28-30,32,44-45H,17-20,38H2,1-2H3,(H2,39,47)(H,40,48)(H,41,46)(H,42,50)(H,43,49)(H,51,52)/t28-,29-,30-,32-/m0/s1" CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)c1ccc(C#Cc2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)N[C@@H](CO)C(N)=O CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)c1ccc(C#Cc2ccc(CC(N)C(=O)O)cc2)cc1)C(=O)NC(CO)C(N)=O CPNWRIQVGVFJLX-GKCWTWCASA-N . PDC_00632 "c(RGDfK) - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 912.124 . C44H65N9O10S 291.6 911.4575103 0.87106 64 8 12 14 "InChI=1S/C44H65N9O10S/c1-25-26(2)37(27(3)29-23-44(7,8)63-36(25)29)64(60,61)53-42(46)47-20-14-18-30-38(56)48-24-34(54)49-33(22-35(55)62-43(4,5)6)41(59)52-32(21-28-15-10-9-11-16-28)40(58)51-31(39(57)50-30)17-12-13-19-45/h9-11,15-16,30-33H,12-14,17-24,45H2,1-8H3,(H,48,56)(H,49,54)(H,50,57)(H,51,58)(H,52,59)(H3,46,47,53)/t30-,31-,32+,33-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)C(CCCCN)NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 SPXAFBLEZPVDOP-SSNHPIBPSA-N . PDC_00633 c(RGDfK) - Ureidopyrimidinone conjugate 1 Investigative . . . . . . . . . . . . . . . . PDC_00634 c(RGDfK) - Ureidopyrimidinone conjugate 2 Investigative . 1670.007 . C78H124N16O22S 516.4 1668.879681 2.48778 117 14 24 50 "InChI=1S/C78H124N16O22S/c1-52-46-62(95)92-73(87-52)93-75(104)84-31-20-11-10-18-29-82-74(103)83-30-19-12-13-21-32-85-76(105)114-45-44-112-41-40-110-37-36-108-34-35-109-38-39-111-42-43-113-51-64(97)80-28-22-17-26-59-69(100)89-58(27-23-33-81-72(79)94-117(106,107)67-54(3)53(2)66-57(55(67)4)49-78(8,9)116-66)68(99)86-50-63(96)88-61(48-65(98)115-77(5,6)7)71(102)91-60(70(101)90-59)47-56-24-15-14-16-25-56/h14-16,24-25,46,58-61H,10-13,17-23,26-45,47-51H2,1-9H3,(H,80,97)(H,85,105)(H,86,99)(H,88,96)(H,89,100)(H,90,101)(H,91,102)(H3,79,81,94)(H2,82,83,103)(H3,84,87,92,93,95,104)/t58-,59-,60+,61-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC2=O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCC(=O)NCCCCC2NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC2=O)[nH]1 RFQZUTYOSHZYRY-KNUSXKHLSA-N . PDC_00635 Heptapeptide 1 - Ureidopyrimidinone conjugate 3 Investigative . 1140.26 . C49H81N13O18 462.07 1139.582253 -0.65968 80 15 16 44 "InChI=1S/C49H81N13O18/c1-32-27-37(64)61-46(57-32)62-48(77)52-22-15-12-11-14-21-51-47(76)50-20-13-9-7-5-3-4-6-8-10-16-23-53-49(78)80-26-25-79-24-19-36(63)54-29-38(65)55-30-39(66)60-35(28-42(70)71)43(72)56-31-40(67)59-34(17-18-41(68)69)44(73)58-33(2)45(74)75/h27,33-35H,3-26,28-31H2,1-2H3,(H,53,78)(H,54,63)(H,55,65)(H,56,72)(H,58,73)(H,59,67)(H,60,66)(H,68,69)(H,70,71)(H,74,75)(H2,50,51,76)(H3,52,57,61,62,64,77)" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O)[nH]1 ZZWABXNEWMHTDK-UHFFFAOYSA-N . PDC_00636 Hexapeptide 2 - Ureidopyrimidinone conjugate 1 Investigative . 1183.333 . C50H86N16O17 506.9 1182.635685 -2.28881 83 18 17 46 "InChI=1S/C50H86N16O17/c1-33-27-38(69)65-47(61-33)66-49(80)56-21-14-11-10-13-20-55-48(79)54-19-12-8-6-4-2-3-5-7-9-15-22-57-50(81)83-26-25-82-24-18-37(68)58-29-39(70)59-30-40(71)62-34(17-16-23-53-46(51)52)43(75)60-31-41(72)63-35(28-42(73)74)44(76)64-36(32-67)45(77)78/h27,34-36,67H,2-26,28-32H2,1H3,(H,57,81)(H,58,68)(H,59,70)(H,60,75)(H,62,71)(H,63,72)(H,64,76)(H,73,74)(H,77,78)(H4,51,52,53)(H2,54,55,79)(H3,56,61,65,66,69,80)" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)[nH]1 YELFBSBGNROGPX-UHFFFAOYSA-N . PDC_00637 c(RGDfK) - Ureidopyrimidinone conjugate 3 Investigative . 1361.564 . C61H100N16O19 498.02 1360.735065 -1.42788 96 15 20 48 "InChI=1S/C61H100N16O19/c1-43-38-49(78)76-58(71-43)77-60(88)68-23-12-3-2-10-21-66-59(87)67-22-11-4-5-13-24-69-61(89)96-37-36-94-33-32-92-29-28-90-26-27-91-30-31-93-34-35-95-42-51(80)64-20-14-9-18-46-54(84)73-45(19-15-25-65-57(62)63)53(83)70-41-50(79)72-48(40-52(81)82)56(86)75-47(55(85)74-46)39-44-16-7-6-8-17-44/h6-8,16-17,38,45-48H,2-5,9-15,18-37,39-42H2,1H3,(H,64,80)(H,69,89)(H,70,83)(H,72,79)(H,73,84)(H,74,85)(H,75,86)(H,81,82)(H4,62,63,65)(H2,66,67,87)(H3,68,71,76,77,78,88)/t45-,46-,47+,48-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCC(=O)NCCCCC2NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC2=O)[nH]1 SGJUCAQVKUFLKW-SXZBVVGVSA-N . PDC_00638 Hexapeptide 2 - Ureidopyrimidinone conjugate 2 Investigative . 1305.409 . C53H92N16O22 555.55 1304.657209 -5.14618 91 17 22 54 "InChI=1S/C53H92N16O22/c1-36-29-40(71)68-50(64-36)69-52(83)59-14-8-3-2-6-12-57-51(82)58-13-7-4-5-9-15-60-53(84)91-28-27-89-24-23-87-20-19-85-17-18-86-21-22-88-25-26-90-35-44(75)62-31-41(72)61-32-42(73)65-37(11-10-16-56-49(54)55)46(78)63-33-43(74)66-38(30-45(76)77)47(79)67-39(34-70)48(80)81/h29,37-39,70H,2-28,30-35H2,1H3,(H,60,84)(H,61,72)(H,62,75)(H,63,78)(H,65,73)(H,66,74)(H,67,79)(H,76,77)(H,80,81)(H4,54,55,56)(H2,57,58,82)(H3,59,64,68,69,71,83)/t37-,38-,39-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCC(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)[nH]1 JHAMJFFLVKLYHN-IGMOWHQGSA-N . PDC_00639 Octapeptide 1 - Ureidopyrimidinone conjugate 1 Investigative . 1487.687 . C64H106N22O19 619.88 1486.800459 -3.94021 105 21 21 54 "InChI=1S/C64H106N22O19/c1-41-32-51(91)84-61(79-41)85-63(102)73-24-14-11-10-13-23-72-62(101)71-22-12-8-6-4-2-3-5-7-9-15-25-74-64(103)105-31-30-104-29-27-69-49(89)20-21-50(90)75-36-52(92)76-37-53(93)77-38-54(94)86-28-17-19-47(86)58(98)81-44(33-42-35-68-40-78-42)56(96)83-46(39-87)57(97)80-43(18-16-26-70-60(66)67)55(95)82-45(59(99)100)34-48(65)88/h32,35,40,43-47,87H,2-31,33-34,36-39H2,1H3,(H2,65,88)(H,68,78)(H,69,89)(H,74,103)(H,75,90)(H,76,92)(H,77,93)(H,80,97)(H,81,98)(H,82,95)(H,83,96)(H,99,100)(H4,66,67,70)(H2,71,72,101)(H3,73,79,84,85,91,102)" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)O)[nH]1 LTTOOFJGQQJYTG-UHFFFAOYSA-N . PDC_00640 Hexapeptide 2 - Ureidopyrimidinone conjugate 3 Investigative . 1254.412 . C53H91N17O18 536 1253.672799 -2.78251 88 19 18 49 "InChI=1S/C53H91N17O18/c1-35-29-41(74)69-50(65-35)70-52(85)60-22-14-11-10-13-21-59-51(84)58-20-12-8-6-4-2-3-5-7-9-15-23-61-53(86)88-28-27-87-26-25-56-39(72)18-19-40(73)62-31-42(75)63-32-43(76)66-36(17-16-24-57-49(54)55)46(80)64-33-44(77)67-37(30-45(78)79)47(81)68-38(34-71)48(82)83/h29,36-38,71H,2-28,30-34H2,1H3,(H,56,72)(H,61,86)(H,62,73)(H,63,75)(H,64,80)(H,66,76)(H,67,77)(H,68,81)(H,78,79)(H,82,83)(H4,54,55,57)(H2,58,59,84)(H3,60,65,69,70,74,85)" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)[nH]1 XBFYXNSHPUHSJU-UHFFFAOYSA-N . PDC_00641 Heptapeptide 1 - Ureidopyrimidinone conjugate 4 Investigative . 1273.363 . C53H88N14O22 518.86 1272.61976 -4.03758 89 16 20 52 "InChI=1S/C53H88N14O22/c1-35-30-42(71)66-51(62-35)67-53(84)58-17-8-4-3-7-15-56-52(83)57-16-9-5-6-10-39(68)54-18-20-85-22-24-87-26-28-89-29-27-88-25-23-86-21-19-55-40(69)12-13-41(70)59-32-43(72)60-33-44(73)65-38(31-47(77)78)48(79)61-34-45(74)64-37(11-14-46(75)76)49(80)63-36(2)50(81)82/h30,36-38H,3-29,31-34H2,1-2H3,(H,54,68)(H,55,69)(H,59,70)(H,60,72)(H,61,79)(H,63,80)(H,64,74)(H,65,73)(H,75,76)(H,77,78)(H,81,82)(H2,56,57,83)(H3,58,62,66,67,71,84)/t36-,37-,38-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O)[nH]1 YNGGPIPFKOLIRD-QXUSSCGESA-N . PDC_00642 Hexapeptide 3 - Ureidopyrimidinone conjugate Investigative . 1316.436 . C54H93N17O21 566.19 1315.673193 -5.87638 92 18 21 54 "InChI=1S/C54H93N17O21/c1-36-30-43(76)70-52(66-36)71-54(87)62-16-7-3-2-6-14-60-53(86)61-15-8-4-5-11-40(73)57-18-20-88-22-24-90-26-28-92-29-27-91-25-23-89-21-19-58-41(74)12-13-42(75)63-32-44(77)68-39(35-72)49(84)64-33-45(78)67-38(31-46(79)80)50(85)69-37(10-9-17-59-51(55)56)48(83)65-34-47(81)82/h30,37-39,72H,2-29,31-35H2,1H3,(H,57,73)(H,58,74)(H,63,75)(H,64,84)(H,65,83)(H,67,78)(H,68,77)(H,69,85)(H,79,80)(H,81,82)(H4,55,56,59)(H2,60,61,86)(H3,62,66,70,71,76,87)/t37-,38-,39-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O)[nH]1 NPYNEECELIDNFV-IGMOWHQGSA-N . PDC_00643 Heptapeptide 1 - Ureidopyrimidinone conjugate 1 Investigative . 1492.659 . C63H105N21O21 620.97 1491.779389 -6.15028 105 19 23 57 "InChI=1S/C63H105N21O21/c1-41-33-52(90)82-61(77-41)83-63(100)73-18-7-3-2-6-16-71-62(99)72-17-8-4-5-13-49(87)68-20-23-101-25-27-103-29-31-105-32-30-104-28-26-102-24-21-69-50(88)14-15-51(89)74-37-53(91)75-38-54(92)84-22-10-12-47(84)58(96)79-44(34-42-36-67-40-76-42)56(94)81-46(39-85)57(95)78-43(11-9-19-70-60(65)66)55(93)80-45(59(97)98)35-48(64)86/h33,36,40,43-47,85H,2-32,34-35,37-39H2,1H3,(H2,64,86)(H,67,76)(H,68,87)(H,69,88)(H,74,89)(H,75,91)(H,78,95)(H,79,96)(H,80,93)(H,81,94)(H,97,98)(H4,65,66,70)(H2,71,72,99)(H3,73,77,82,83,90,100)/t43-,44-,45-,46-,47-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O)[nH]1 PPSRXVRPDPUZDG-RGZYMCLJSA-N . PDC_00644 Hexapeptide 2 - Ureidopyrimidinone conjugate 4 Investigative . 1316.436 . C54H93N17O21 566.19 1315.673193 -5.87638 92 18 21 54 "InChI=1S/C54H93N17O21/c1-36-30-43(76)70-52(66-36)71-54(87)62-16-7-3-2-6-14-60-53(86)61-15-8-4-5-11-40(73)57-18-20-88-22-24-90-26-28-92-29-27-91-25-23-89-21-19-58-41(74)12-13-42(75)63-32-44(77)64-33-45(78)67-37(10-9-17-59-51(55)56)48(82)65-34-46(79)68-38(31-47(80)81)49(83)69-39(35-72)50(84)85/h30,37-39,72H,2-29,31-35H2,1H3,(H,57,73)(H,58,74)(H,63,75)(H,64,77)(H,65,82)(H,67,78)(H,68,79)(H,69,83)(H,80,81)(H,84,85)(H4,55,56,59)(H2,60,61,86)(H3,62,66,70,71,76,87)/t37-,38-,39-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)[nH]1 BQFTZEUEXCPGDD-IGMOWHQGSA-N . PDC_00645 Heptapeptide 2 - Ureidopyrimidinone conjugate Investigative . 1486.739 . C67H111N19O19 577.13 1485.830362 -2.25521 105 21 20 57 "InChI=1S/C67H111N19O19/c1-4-44(2)59(62(99)79-42-58(96)82-50(43-87)61(98)83-48(63(100)101)19-18-30-72-64(68)69)85-60(97)49(38-46-21-23-47(88)24-22-46)81-57(95)41-78-56(94)40-77-55(93)39-76-53(91)26-25-52(90)71-32-34-105-36-35-104-33-31-70-51(89)20-14-10-8-6-5-7-9-11-15-27-73-66(102)74-28-16-12-13-17-29-75-67(103)86-65-80-45(3)37-54(92)84-65/h21-24,37,44,48-50,59,87-88H,4-20,25-36,38-43H2,1-3H3,(H,70,89)(H,71,90)(H,76,91)(H,77,93)(H,78,94)(H,79,99)(H,81,95)(H,82,96)(H,83,98)(H,85,97)(H,100,101)(H4,68,69,72)(H2,73,74,102)(H3,75,80,84,86,92,103)" CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)NCCCCCCNC(=O)Nc1nc(=O)cc(C)[nH]1)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)NCCCCCCNC(=O)Nc1nc(=O)cc(C)[nH]1)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O UIHNLXPSLUJBTR-UHFFFAOYSA-N . PDC_00646 Octapeptide 1 - Ureidopyrimidinone conjugate 2 Investigative . 1501.714 . C65H108N22O19 619.88 1500.816109 -4.53361 106 21 21 56 "InChI=1S/C65H108N22O19/c1-42-33-53(93)85-63(80-42)86-65(104)75-24-14-10-9-13-23-74-64(103)73-22-12-8-6-4-2-3-5-7-11-19-50(90)70-26-29-105-31-32-106-30-27-71-51(91)20-21-52(92)76-37-54(94)77-38-55(95)78-39-56(96)87-28-16-18-48(87)60(100)82-45(34-43-36-69-41-79-43)58(98)84-47(40-88)59(99)81-44(17-15-25-72-62(67)68)57(97)83-46(61(101)102)35-49(66)89/h33,36,41,44-48,88H,2-32,34-35,37-40H2,1H3,(H2,66,89)(H,69,79)(H,70,90)(H,71,91)(H,76,92)(H,77,94)(H,78,95)(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,101,102)(H4,67,68,72)(H2,73,74,103)(H3,75,80,85,86,93,104)" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)O)[nH]1 OPDVKKNXMBDARI-UHFFFAOYSA-N . PDC_00647 Hexapeptide 4 - Ureidopyrimidinone conjugate Investigative . 1012.15 . C44H69N9O16S 378.51 1011.458298 -1.00214 70 10 15 25 "InChI=1S/C44H69N9O16S/c1-23-24(2)37(25(3)26-18-44(10,11)69-36(23)26)70(65,66)53-41(45)46-16-12-13-27(38(62)49-21-34(59)60)52-40(64)28(17-35(61)68-43(7,8)9)50-32(56)20-48-39(63)29(22-67-42(4,5)6)51-31(55)19-47-30(54)14-15-33(57)58/h27-29H,12-22H2,1-11H3,(H,47,54)(H,48,63)(H,49,62)(H,50,56)(H,51,55)(H,52,64)(H,57,58)(H,59,60)(H3,45,46,53)/t27-,28-,29-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](COC(C)(C)C)NC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(COC(C)(C)C)NC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2 INGNMDQBQPRKML-AWCRTANDSA-N . PDC_00648 Heptapeptide 1 - Ureidopyrimidinone conjugate 2 Investigative . 1132.265 . C49H73N13O16S 444.29 1131.501894 -2.53314 79 12 16 28 "InChI=1S/C49H73N13O16S/c1-25-26(2)41(27(3)29-19-49(7,8)78-40(25)29)79(75,76)61-47(51)53-15-9-11-30(42(69)59-32(46(73)74)18-35(50)63)57-44(71)33(23-77-48(4,5)6)60-43(70)31(17-28-20-52-24-56-28)58-45(72)34-12-10-16-62(34)38(66)22-55-37(65)21-54-36(64)13-14-39(67)68/h20,24,30-34H,9-19,21-23H2,1-8H3,(H2,50,63)(H,52,56)(H,54,64)(H,55,65)(H,57,71)(H,58,72)(H,59,69)(H,60,70)(H,67,68)(H,73,74)(H3,51,53,61)/t30-,31-,32-,33-,34-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O)c(C)c2c1OC(C)(C)C2 NWHKWFFZNCVEPC-LJADHVKFSA-N . PDC_00649 Hexapeptide 5 - Ureidopyrimidinone conjugate Investigative . 1012.15 . C44H69N9O16S 378.51 1011.458298 -1.00214 70 10 15 25 "InChI=1S/C44H69N9O16S/c1-23-24(2)37(25(3)26-18-44(10,11)69-36(23)26)70(65,66)53-41(45)46-16-12-13-27(50-32(56)20-48-31(55)19-47-30(54)14-15-34(58)59)38(61)49-21-33(57)51-28(17-35(60)68-43(7,8)9)39(62)52-29(40(63)64)22-67-42(4,5)6/h27-29H,12-22H2,1-11H3,(H,47,54)(H,48,55)(H,49,61)(H,50,56)(H,51,57)(H,52,62)(H,58,59)(H,63,64)(H3,45,46,53)/t27-,28-,29-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)CNC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 UFNYDQWMZWBUFX-AWCRTANDSA-N . PDC_00650 Octapeptide 2 - Ureidopyrimidinone conjugate 5 Investigative . 1415.655 . C69H102N14O18 487.45 1414.749652 0.21047 101 17 18 51 "InChI=1S/C69H102N14O18/c1-3-45(2)63(66(95)79-42-62(92)81-55(43-84)65(94)82-53(67(96)97)22-17-31-74-68(70)71)83-64(93)54(38-46-24-26-47(85)27-25-46)80-61(91)41-78-60(90)40-77-59(89)39-76-58(88)29-28-57(87)73-33-35-100-37-36-99-34-32-72-56(86)23-11-9-7-5-4-6-8-10-16-30-75-69(98)101-44-52-50-20-14-12-18-48(50)49-19-13-15-21-51(49)52/h12-15,18-21,24-27,45,52-55,63,84-85H,3-11,16-17,22-23,28-44H2,1-2H3,(H,72,86)(H,73,87)(H,75,98)(H,76,88)(H,77,89)(H,78,90)(H,79,95)(H,80,91)(H,81,92)(H,82,94)(H,83,93)(H,96,97)(H4,70,71,74)" CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O XIACPXIJVXVPHF-UHFFFAOYSA-N . PDC_00651 Octapeptide 1 - Ureidopyrimidinone conjugate 3 Investigative . 1430.63 . C67H99N17O18 530.2 1429.735399 -2.06793 102 17 19 50 "InChI=1S/C67H99N17O18/c68-54(86)35-51(65(97)98)82-61(93)49(20-14-26-74-66(69)70)80-63(95)52(40-85)83-62(94)50(34-43-36-71-42-79-43)81-64(96)53-21-15-29-84(53)60(92)39-78-59(91)38-77-58(90)37-76-57(89)24-23-56(88)73-28-31-101-33-32-100-30-27-72-55(87)22-8-6-4-2-1-3-5-7-13-25-75-67(99)102-41-48-46-18-11-9-16-44(46)45-17-10-12-19-47(45)48/h9-12,16-19,36,42,48-53,85H,1-8,13-15,20-35,37-41H2,(H2,68,86)(H,71,79)(H,72,87)(H,73,88)(H,75,99)(H,76,89)(H,77,90)(H,78,91)(H,80,95)(H,81,96)(H,82,93)(H,83,94)(H,97,98)(H4,69,70,74)" N=C(N)NCCCC(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(N)=O)C(=O)O N=C(N)NCCCC(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(N)=O)C(=O)O ONSPFSQBWDLIGF-UHFFFAOYSA-N . PDC_00652 Octapeptide 1 - Ureidopyrimidinone conjugate 4 Investigative . 1011.065 . C40H66N16O15 488.79 1010.489355 -8.66513 71 16 17 35 "InChI=1S/C40H66N16O15/c41-7-11-70-13-14-71-12-9-46-30(59)5-6-31(60)48-18-32(61)49-19-33(62)50-20-34(63)56-10-2-4-28(56)38(67)53-25(15-23-17-45-22-51-23)36(65)55-27(21-57)37(66)52-24(3-1-8-47-40(43)44)35(64)54-26(39(68)69)16-29(42)58/h17,22,24-28,57H,1-16,18-21,41H2,(H2,42,58)(H,45,51)(H,46,59)(H,48,60)(H,49,61)(H,50,62)(H,52,66)(H,53,67)(H,54,64)(H,55,65)(H,68,69)(H4,43,44,47)" N=C(N)NCCCC(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCN)C(=O)NC(CC(N)=O)C(=O)O N=C(N)NCCCC(NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCN)C(=O)NC(CC(N)=O)C(=O)O ZCTPOTIEIBCTIC-UHFFFAOYSA-N . PDC_00653 Octapeptide 2 - Ureidopyrimidinone conjugate 6 Investigative . 996.09 . C42H69N13O15 446.04 995.5036085 -6.38673 70 16 16 36 "InChI=1S/C42H69N13O15/c1-3-25(2)37(40(66)51-23-36(63)53-30(24-56)39(65)54-28(41(67)68)5-4-13-47-42(44)45)55-38(64)29(19-26-6-8-27(57)9-7-26)52-35(62)22-50-34(61)21-49-33(60)20-48-32(59)11-10-31(58)46-14-16-70-18-17-69-15-12-43/h6-9,25,28-30,37,56-57H,3-5,10-24,43H2,1-2H3,(H,46,58)(H,48,59)(H,49,60)(H,50,61)(H,51,66)(H,52,62)(H,53,63)(H,54,65)(H,55,64)(H,67,68)(H4,44,45,47)" CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCN)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCN)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O HYKGMFGFUFAQCL-UHFFFAOYSA-N . PDC_00654 c(RGDfK) - 9-Fluorenylmethyl chloroformate conjugate Investigative . 825.924 . C42H51N9O9 285.53 825.3809742 0.5354 60 9 9 15 "InChI=1S/C42H51N9O9/c43-41(44)45-20-10-18-31-37(55)47-23-35(52)48-34(22-36(53)54)40(58)51-33(21-25-11-2-1-3-12-25)39(57)50-32(38(56)49-31)17-8-9-19-46-42(59)60-24-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30/h1-7,11-16,30-34H,8-10,17-24H2,(H,46,59)(H,47,55)(H,48,52)(H,49,56)(H,50,57)(H,51,58)(H,53,54)(H4,43,44,45)/t31-,32-,33+,34-/m0/s1" NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O NC(N)=NCCCC1NC(=O)C(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O DFLZKLFHOLIRFU-HVRNLMOBSA-N . PDC_00655 Hexapeptide 1 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 838.912 . C41H54N6O13 273.73 838.3748858 1.1701 60 7 12 19 "InChI=1S/C41H54N6O13/c1-23(38(55)56)45-37(54)29(16-17-34(51)59-40(2,3)4)46-33(50)21-43-36(53)30(18-35(52)60-41(5,6)7)47-32(49)20-42-31(48)19-44-39(57)58-22-28-26-14-10-8-12-24(26)25-13-9-11-15-27(25)28/h8-15,23,28-30H,16-22H2,1-7H3,(H,42,48)(H,43,53)(H,44,57)(H,45,54)(H,46,50)(H,47,49)(H,55,56)/t23-,29-,30-/m0/s1" C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O CC(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O GNEQDLQZIFITHH-HDXYBINASA-N . PDC_00656 Hexapeptide 3 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1134.32 . C55H75N9O15S 350.44 1133.510334 2.55556 80 9 15 24 "InChI=1S/C55H75N9O15S/c1-30-31(2)47(32(3)37-24-55(10,11)79-46(30)37)80(74,75)64-51(56)57-22-16-21-39(48(70)59-27-44(67)68)63-50(72)40(23-45(69)78-54(7,8)9)61-42(65)25-58-49(71)41(29-77-53(4,5)6)62-43(66)26-60-52(73)76-28-38-35-19-14-12-17-33(35)34-18-13-15-20-36(34)38/h12-15,17-20,38-41H,16,21-29H2,1-11H3,(H,58,71)(H,59,70)(H,60,73)(H,61,65)(H,62,66)(H,63,72)(H,67,68)(H3,56,57,64)/t39-,40-,41-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](COC(C)(C)C)NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(COC(C)(C)C)NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2 ISYKCYXAOUSTIK-YKXUKSTASA-N . PDC_00657 Heptapeptide 1 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1254.435 . C60H79N13O15S 416.22 1253.55393 1.02456 89 11 16 27 "InChI=1S/C60H79N13O15S/c1-32-33(2)51(34(3)40-25-60(7,8)88-50(32)40)89(84,85)72-57(62)64-21-13-19-42(52(77)70-44(56(81)82)24-47(61)74)68-54(79)45(30-87-59(4,5)6)71-53(78)43(23-35-26-63-31-67-35)69-55(80)46-20-14-22-73(46)49(76)28-65-48(75)27-66-58(83)86-29-41-38-17-11-9-15-36(38)37-16-10-12-18-39(37)41/h9-12,15-18,26,31,41-46H,13-14,19-25,27-30H2,1-8H3,(H2,61,74)(H,63,67)(H,65,75)(H,66,83)(H,68,79)(H,69,80)(H,70,77)(H,71,78)(H,81,82)(H3,62,64,72)/t42-,43-,44-,45-,46-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](CC(N)=O)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(CC(N)=O)C(=O)O)c(C)c2c1OC(C)(C)C2 YTGGIFUEVUJQCM-BFCGHAHNSA-N . PDC_00658 Hexapeptide 2 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1134.32 . C55H75N9O15S 350.44 1133.510334 2.55556 80 9 15 24 "InChI=1S/C55H75N9O15S/c1-30-31(2)47(32(3)37-24-55(10,11)79-46(30)37)80(74,75)64-51(56)57-22-16-21-39(48(69)59-27-44(67)62-40(23-45(68)78-54(7,8)9)49(70)63-41(50(71)72)29-77-53(4,5)6)61-43(66)26-58-42(65)25-60-52(73)76-28-38-35-19-14-12-17-33(35)34-18-13-15-20-36(34)38/h12-15,17-20,38-41H,16,21-29H2,1-11H3,(H,58,65)(H,59,69)(H,60,73)(H,61,66)(H,62,67)(H,63,70)(H,71,72)(H3,56,57,64)/t39-,40-,41-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 DTNZUDUMIBIHQW-YKXUKSTASA-N . PDC_00659 Octapeptide 3 - 9-Fluorenylmethyl chloroformate conjugate 1 Investigative . 1660.011 . C81H122N14O21S 502.67 1658.862968 3.33413 117 15 21 52 "InChI=1S/C81H122N14O21S/c1-51-52(2)73(53(3)58-43-81(10,11)116-72(51)58)117(110,111)95-77(82)85-35-25-30-60(74(105)91-48-71(104)93-61(42-63(96)79(4,5)6)75(106)94-62(76(107)108)50-115-80(7,8)9)92-70(103)47-90-69(102)46-89-68(101)45-88-67(100)44-87-66(99)33-32-65(98)84-37-39-113-41-40-112-38-36-83-64(97)31-19-17-15-13-12-14-16-18-24-34-86-78(109)114-49-59-56-28-22-20-26-54(56)55-27-21-23-29-57(55)59/h20-23,26-29,59-62H,12-19,24-25,30-50H2,1-11H3,(H,83,97)(H,84,98)(H,86,109)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,91,105)(H,92,103)(H,93,104)(H,94,106)(H,107,108)(H3,82,85,95)" Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)NC(CC(=O)C(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)NC(CC(=O)C(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 JPUKBEUOVYIVLV-UHFFFAOYSA-N . PDC_00660 "Octapeptide 3 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1240.446 . C54H89N13O18S 461.26 1239.616924 -3.26307 86 14 19 37 "InChI=1S/C54H89N13O18S/c1-31-32(2)47(33(3)34-24-54(10,11)85-46(31)34)86(80,81)67-51(56)58-17-12-13-35(48(76)63-29-45(75)65-36(23-38(68)52(4,5)6)49(77)66-37(50(78)79)30-84-53(7,8)9)64-44(74)28-62-43(73)27-61-42(72)26-60-41(71)25-59-40(70)15-14-39(69)57-18-20-83-22-21-82-19-16-55/h35-37H,12-30,55H2,1-11H3,(H,57,69)(H,59,70)(H,60,71)(H,61,72)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,78,79)(H3,56,58,67)" Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCN)C(=O)NCC(=O)NC(CC(=O)C(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCCOCCOCCN)C(=O)NCC(=O)NC(CC(=O)C(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 GWJMGMULLAMRCJ-UHFFFAOYSA-N . PDC_00661 "Octapeptide 4 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1126.254 . C48H75N11O18S 436.71 1125.501226 -2.76974 78 12 17 29 "InChI=1S/C48H75N11O18S/c1-25-26(2)41(27(3)28-18-48(10,11)77-40(25)28)78(73,74)59-45(49)50-16-12-13-29(56-36(64)22-54-35(63)21-53-34(62)20-52-33(61)19-51-32(60)14-15-38(66)67)42(69)55-23-37(65)57-30(17-39(68)76-47(7,8)9)43(70)58-31(44(71)72)24-75-46(4,5)6/h29-31H,12-24H2,1-11H3,(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H,55,69)(H,56,64)(H,57,65)(H,58,70)(H,66,67)(H,71,72)(H3,49,50,59)/t29-,30-,31-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 ORDGYFBVTAFDES-CHQNGUEUSA-N . PDC_00662 Octapeptide 3 - 9-Fluorenylmethyl chloroformate conjugate 2 Investigative . 1248.424 . C59H81N11O17S 408.64 1247.553261 0.78796 88 11 17 28 "InChI=1S/C59H81N11O17S/c1-32-33(2)51(34(3)39-24-59(10,11)87-50(32)39)88(82,83)70-55(60)61-22-16-21-41(52(77)65-29-48(75)68-42(23-49(76)86-58(7,8)9)53(78)69-43(54(79)80)31-85-57(4,5)6)67-47(74)28-64-45(72)26-62-44(71)25-63-46(73)27-66-56(81)84-30-40-37-19-14-12-17-35(37)36-18-13-15-20-38(36)40/h12-15,17-20,40-43H,16,21-31H2,1-11H3,(H,62,71)(H,63,73)(H,64,72)(H,65,77)(H,66,81)(H,67,74)(H,68,75)(H,69,78)(H,79,80)(H3,60,61,70)/t41-,42-,43-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 NMMNFZIWNBYLTQ-SVWSIEHRSA-N . PDC_00663 Azidopeptides 1 - Betulinic acid conjugate 1 Investigative . 1029.418 . C59H92N6O9 194.44 1028.692579 10.4766 74 4 11 16 "InChI=1S/C59H92N6O9/c1-18-36(4)47(61-51(70)74-52(6,7)8)48(66)65(33-38-19-20-39(72-16)31-42(38)73-17)54(11,12)49(67)60-37(5)32-64-34-45(62-63-64)59(71)30-27-55(13)43(53(59,9)10)24-25-57(15)44(55)22-21-41-46-40(35(2)3)23-26-58(46,50(68)69)29-28-56(41,57)14/h19-20,31,34,36-37,40-41,43-44,46-47,71H,2,18,21-30,32-33H2,1,3-17H3,(H,60,67)(H,61,70)(H,68,69)/t36-,37+,40-,41+,43-,44+,46+,47-,55-,56+,57+,58-,59-/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@](O)(c6cn(C[C@@H](C)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)(c6cn(CC(C)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)nn6)C(C)(C)C5CCC43C)C12 FVJYCOHCNSOCME-TWDPKBKHSA-N . PDC_00664 Azidopeptides 1 - Betulinic acid conjugate 2 Investigative . 1063.435 . C62H90N6O9 194.44 1062.676928 10.6732 77 4 11 16 "InChI=1S/C62H90N6O9/c1-38(2)43-25-28-61(53(71)72)31-30-59(12)44(50(43)61)23-24-48-58(11)29-32-62(74,56(7,8)47(58)26-27-60(48,59)13)49-37-67(66-65-49)35-39(3)63-52(70)57(9,10)68(36-41-21-22-42(75-14)34-46(41)76-15)51(69)45(33-40-19-17-16-18-20-40)64-54(73)77-55(4,5)6/h16-22,34,37,39,43-45,47-48,50,74H,1,23-33,35-36H2,2-15H3,(H,63,70)(H,64,73)(H,71,72)/t39-,43+,44-,45-,47+,48-,50-,58+,59-,60-,61+,62-/m1/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@](O)(c6cn(C[C@@H](C)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)[C@@H](Cc7ccccc7)NC(=O)OC(C)(C)C)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)(c6cn(CC(C)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)C(Cc7ccccc7)NC(=O)OC(C)(C)C)nn6)C(C)(C)C5CCC43C)C12 NYHNDUXRDLLHQB-ZYQHLIHVSA-N . PDC_00665 Azidopeptides 1 - Betulinic acid conjugate 3 Investigative . 1029.418 . C59H92N6O9 194.44 1028.692579 10.4766 74 4 11 16 "InChI=1S/C59H92N6O9/c1-18-36(4)47(61-51(70)74-52(6,7)8)48(66)65(33-38-19-20-39(72-16)31-42(38)73-17)54(11,12)49(67)60-37(5)32-64-34-45(62-63-64)59(71)30-27-55(13)43(53(59,9)10)24-25-57(15)44(55)22-21-41-46-40(35(2)3)23-26-58(46,50(68)69)29-28-56(41,57)14/h19-20,31,34,36-37,40-41,43-44,46-47,71H,2,18,21-30,32-33H2,1,3-17H3,(H,60,67)(H,61,70)(H,68,69)/t36-,37+,40-,41+,43-,44+,46+,47-,55-,56+,57+,58-,59+/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@](O)(c6cn(C[C@@H](C)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)(c6cn(CC(C)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)nn6)C(C)(C)C5CCC43C)C12 FVJYCOHCNSOCME-GXORUKQLSA-N . PDC_00666 Azidopeptides 2 - Betulinic acid conjugate Investigative . 1178.57 . C70H95N7O9 210.23 1177.719128 12.3773 86 5 11 18 "InChI=1S/C70H95N7O9/c1-43(2)49-28-31-69(61(80)81)34-33-67(11)51(58(49)69)26-27-56-66(10)32-35-70(83,64(6,7)55(66)29-30-68(56,67)12)57-42-76(75-74-57)41-47(36-44-20-16-15-17-21-44)72-60(79)65(8,9)77(40-45-24-25-48(84-13)38-54(45)85-14)59(78)53(73-62(82)86-63(3,4)5)37-46-39-71-52-23-19-18-22-50(46)52/h15-25,38-39,42,47,49,51,53,55-56,58,71,83H,1,26-37,40-41H2,2-14H3,(H,72,79)(H,73,82)(H,80,81)/t47-,49+,51-,53-,55+,56-,58-,66+,67-,68-,69+,70-/m1/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@](O)(c6cn(C[C@@H](Cc7ccccc7)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)[C@@H](Cc7c[nH]c8ccccc78)NC(=O)OC(C)(C)C)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)(c6cn(CC(Cc7ccccc7)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)C(Cc7c[nH]c8ccccc78)NC(=O)OC(C)(C)C)nn6)C(C)(C)C5CCC43C)C12 BFHYGGUBYWTKKA-LFJBZUQGSA-N . PDC_00667 Azidopeptides 3 - Betulinic acid conjugate Investigative . 1079.434 . C62H90N6O10 214.67 1078.671843 9.6456 78 5 12 17 "InChI=1S/C62H90N6O10/c1-38(2)43-24-27-61(53(72)73)30-29-59(11)44(50(43)61)22-23-48-58(10)28-31-62(75,56(6,7)47(58)25-26-60(48,59)12)49-36-67(66-65-49)35-41(32-39-18-16-15-17-19-39)63-52(71)57(8,9)68(34-40-20-21-42(76-13)33-46(40)77-14)51(70)45(37-69)64-54(74)78-55(3,4)5/h15-21,33,36,41,43-45,47-48,50,69,75H,1,22-32,34-35,37H2,2-14H3,(H,63,71)(H,64,74)(H,72,73)/t41-,43+,44-,45-,47+,48-,50-,58+,59-,60-,61+,62-/m1/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@](O)(c6cn(C[C@@H](Cc7ccccc7)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)[C@@H](CO)NC(=O)OC(C)(C)C)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)(c6cn(CC(Cc7ccccc7)NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)C(CO)NC(=O)OC(C)(C)C)nn6)C(C)(C)C5CCC43C)C12 PCJACOOVUWISGQ-VURQCAGESA-N . PDC_00668 Azidopeptides 4 - Betulinic acid conjugate Investigative . 1015.391 . C58H90N6O9 194.44 1014.676928 10.0881 73 4 11 16 "InChI=1S/C58H90N6O9/c1-35(2)39-21-25-57(49(67)68)28-27-55(13)40(47(39)57)19-20-44-54(12)26-29-58(70,52(8,9)43(54)22-24-56(44,55)14)45-34-63(62-61-45)33-41(36(3)4)60-48(66)53(10,11)64(32-37-17-18-38(71-15)31-42(37)72-16)46(65)23-30-59-50(69)73-51(5,6)7/h17-18,31,34,36,39-41,43-44,47,70H,1,19-30,32-33H2,2-16H3,(H,59,69)(H,60,66)(H,67,68)/t39-,40+,41-,43-,44+,47+,54-,55+,56+,57-,58+/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@](O)(c6cn(C[C@H](NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)CCNC(=O)OC(C)(C)C)C(C)C)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)(c6cn(CC(NC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)CCNC(=O)OC(C)(C)C)C(C)C)nn6)C(C)(C)C5CCC43C)C12 YSUVTGRLZOLDKZ-RUIZFUILSA-N . PDC_00669 Azidopeptides 5 - Betulinic acid conjugate Investigative . 1039.373 . C58H86N8O9 223.12 1038.651776 9.0078 75 5 12 16 "InChI=1S/C58H86N8O9/c1-35(2)39-19-22-57(49(69)70)25-24-55(11)40(46(39)57)17-18-44-54(10)23-26-58(72,52(6,7)43(54)20-21-56(44,55)12)45-33-65(64-63-45)28-27-60-48(68)53(8,9)66(32-36-15-16-38(73-13)30-42(36)74-14)47(67)41(29-37-31-59-34-61-37)62-50(71)75-51(3,4)5/h15-16,30-31,33-34,39-41,43-44,46,72H,1,17-29,32H2,2-14H3,(H,59,61)(H,60,68)(H,62,71)(H,69,70)/t39-,40+,41+,43-,44+,46+,54-,55+,56+,57-,58+/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@](O)(c6cn(CCNC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)[C@@H](Cc7cnc[nH]7)NC(=O)OC(C)(C)C)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)(c6cn(CCNC(=O)C(C)(C)N(Cc7ccc(OC)cc7OC)C(=O)C(Cc7cnc[nH]7)NC(=O)OC(C)(C)C)nn6)C(C)(C)C5CCC43C)C12 MPGNDRGHXZYQDG-LHHWUYJBSA-N . PDC_00670 Alkynylptides 1 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1532.942 . C79H121N17O14 525.74 1531.927892 1.3377 110 17 20 56 "InChI=1S/C79H121N17O14/c1-5-26-58(87-70(99)59(33-14-20-41-80)91-75(104)64(38-19-25-46-85)96-79(108)110-50-57-55-31-12-10-29-53(55)54-30-11-13-32-56(54)57)69(98)88-60(34-15-21-42-81)71(100)90-63(37-18-24-45-84)74(103)95-67(49-52-27-8-7-9-28-52)77(106)92-61(35-16-22-43-82)72(101)89-62(36-17-23-44-83)73(102)94-66(48-51(3)4)76(105)93-65(39-40-68(86)97)78(107)109-47-6-2/h1,6-13,27-32,51,57-67H,2,14-26,33-50,80-85H2,3-4H3,(H2,86,97)(H,87,99)(H,88,98)(H,89,101)(H,90,100)(H,91,104)(H,92,106)(H,93,105)(H,94,102)(H,95,103)(H,96,108)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1" C#CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCC=C C#CCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)OCC=C JJHVWMLWAZHZLS-KJJQCGMTSA-N . PDC_00671 Alkynylptides 2 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1604.021 . C82H126N18O15 554.84 1602.965005 0.844 115 18 21 59 "InChI=1S/C82H126N18O15/c1-5-48-90-71(102)41-39-66(96-74(105)61(33-15-21-43-84)93-77(108)65(37-19-25-47-88)100-82(113)115-52-59-57-30-12-10-28-55(57)56-29-11-13-31-58(56)59)78(109)94-60(32-14-20-42-83)72(103)92-64(36-18-24-46-87)76(107)99-69(51-54-26-8-7-9-27-54)80(111)95-62(34-16-22-44-85)73(104)91-63(35-17-23-45-86)75(106)98-68(50-53(3)4)79(110)97-67(38-40-70(89)101)81(112)114-49-6-2/h1,6-13,26-31,53,59-69H,2,14-25,32-52,83-88H2,3-4H3,(H2,89,101)(H,90,102)(H,91,104)(H,92,103)(H,93,108)(H,94,109)(H,95,111)(H,96,105)(H,97,110)(H,98,106)(H,99,107)(H,100,113)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1" C#CCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCC=C C#CCNC(=O)CCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)OCC=C GATYJXITXJSEIN-NZJLOJFYSA-N . PDC_00672 Azidopeptides 6 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1210.229 . C55H67N15O17 514.61 1209.483936 -3.50322 87 13 18 33 "InChI=1S/C55H67N15O17/c1-2-20-86-54(84)39(24-46(59)76)65-48(78)36(21-28-13-15-29(72)16-14-28)62-49(79)37(22-44(57)74)63-51(81)40(68-69-60)25-61-47(77)41(26-71)66-50(80)38(23-45(58)75)64-52(82)42-12-7-19-70(42)53(83)35(17-18-43(56)73)67-55(85)87-27-34-32-10-5-3-8-30(32)31-9-4-6-11-33(31)34/h2-6,8-11,13-16,34-42,71-72H,1,7,12,17-27H2,(H2,56,73)(H2,57,74)(H2,58,75)(H2,59,76)(H,61,77)(H,62,79)(H,63,81)(H,64,82)(H,65,78)(H,66,80)(H,67,85)/t35-,36+,37-,38+,39+,40+,41-,42-/m0/s1" C=CCOC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CNC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)[N-][N+]#N C=CCOC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(CNC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)[N-][N+]#N NYGZVDMGAAAKBK-MAFYUUQSSA-N . PDC_00673 Azidopeptides 7 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1745.147 . C88H133N19O18 607.21 1744.007598 3.3193 125 18 24 63 "InChI=1S/C88H133N19O18/c1-4-52-123-86(118)73(43-44-76(95)108)103-84(116)74(53-57(2)3)104-81(113)69(35-15-22-48-92)98-79(111)68(34-14-21-47-91)102-85(117)75(54-58-26-6-5-7-27-58)105-82(114)70(36-16-23-49-93)99-77(109)66(32-12-19-45-89)97-80(112)71(38-18-25-51-96-87(119)124-55-59-39-41-60(42-40-59)107(121)122)100-78(110)67(33-13-20-46-90)101-83(115)72(37-17-24-50-94)106-88(120)125-56-65-63-30-10-8-28-61(63)62-29-9-11-31-64(62)65/h4-11,26-31,39-42,57,65-75H,1,12-25,32-38,43-56,89-94H2,2-3H3,(H2,95,108)(H,96,119)(H,97,112)(H,98,111)(H,99,109)(H,100,110)(H,101,115)(H,102,117)(H,103,116)(H,104,113)(H,105,114)(H,106,120)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1" C=CCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21 C=CCOC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21 FUTOZUWSRWHTNA-AUUUUFBLSA-N . PDC_00674 Azidopeptides 8 - 4-Nitrobenzyl chloroformate conjugate Investigative . 1464.824 . C70H117N19O15 571.68 1463.897654 -0.8188 104 18 21 39 "InChI=1S/C70H117N19O15/c1-45(2)42-57-68(99)86-56(33-34-59(77)90)67(98)84-51(24-8-15-37-73)62(93)79-50(23-7-14-36-72)61(92)83-55(28-12-19-41-78-70(101)104-44-47-29-31-48(32-30-47)89(102)103)64(95)80-49(22-6-13-35-71)60(91)82-54(27-11-18-40-76)66(97)88-58(43-46-20-4-3-5-21-46)69(100)85-52(25-9-16-38-74)63(94)81-53(65(96)87-57)26-10-17-39-75/h3-5,20-21,29-32,45,49-58H,6-19,22-28,33-44,71-76H2,1-2H3,(H2,77,90)(H,78,101)(H,79,93)(H,80,95)(H,81,94)(H,82,91)(H,83,92)(H,84,98)(H,85,100)(H,86,99)(H,87,96)(H,88,97)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1" CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O CC(C)CC1NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC1=O FKHAEVWJHZLOHN-CSXZFWIZSA-N . PDC_00675 Azidopeptides 9 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 783.799 . C38H41N9O10 300.59 783.2976385 0.91818 57 7 11 20 "InChI=1S/C38H41N9O10/c1-2-15-56-37(54)30(18-33(40)50)45-34(51)28(16-21-11-13-22(48)14-12-21)43-35(52)29(17-32(39)49)44-36(53)31(46-47-41)19-42-38(55)57-20-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h2-14,27-31,48H,1,15-20H2,(H2,39,49)(H2,40,50)(H,42,55)(H,43,52)(H,44,53)(H,45,51)/t28-,29+,30-,31-/m1/s1" C=CCOC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)[N-][N+]#N C=CCOC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(CNC(=O)OCC1c2ccccc2-c2ccccc21)[N-][N+]#N FSRIJLPKOUYQJC-YXOGWZJSSA-N . PDC_00676 Azidopeptides 10 - 9-Fluorenylmethyl chloroformate conjugate 1 Investigative . 1669.14 . C87H133N19O14 538.98 1668.02794 5.43048 120 17 19 57 "InChI=1S/C87H133N19O14/c1-9-56(8)75(86(118)103-72(49-55(6)7)82(114)97-66(34-18-23-43-89)79(111)101-74(51-58-38-40-59(107)41-39-58)85(117)99-70(76(92)108)47-53(2)3)105-81(113)68(35-19-24-44-90)96-77(109)65(33-17-22-42-88)98-84(116)73(50-57-27-11-10-12-28-57)102-83(115)71(48-54(4)5)100-78(110)67(37-21-26-46-94-106-93)95-80(112)69(36-20-25-45-91)104-87(119)120-52-64-62-31-15-13-29-60(62)61-30-14-16-32-63(61)64/h10-16,27-32,38-41,53-56,64-75,107H,9,17-26,33-37,42-52,88-91H2,1-8H3,(H2,92,108)(H,95,112)(H,96,109)(H,97,114)(H,98,116)(H,99,117)(H,100,110)(H,101,111)(H,102,115)(H,103,118)(H,104,119)(H,105,113)/t56-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[N-][N+]#N)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCC[N-][N+]#N)NC(=O)C(CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O XYTZMWHVHGZFLS-UGEAPCRZSA-N . PDC_00677 Azidopeptides 10 - 9-Fluorenylmethyl chloroformate conjugate 2 Investigative . 1669.14 . C87H133N19O14 538.98 1668.02794 5.43048 120 17 19 57 "InChI=1S/C87H133N19O14/c1-9-56(8)75(86(118)103-72(49-55(6)7)82(114)97-67(37-21-26-46-94-106-93)79(111)101-74(51-58-38-40-59(107)41-39-58)85(117)99-70(76(92)108)47-53(2)3)105-81(113)68(35-19-24-44-90)96-77(109)65(33-17-22-42-88)98-84(116)73(50-57-27-11-10-12-28-57)102-83(115)71(48-54(4)5)100-78(110)66(34-18-23-43-89)95-80(112)69(36-20-25-45-91)104-87(119)120-52-64-62-31-15-13-29-60(62)61-30-14-16-32-63(61)64/h10-16,27-32,38-41,53-56,64-75,107H,9,17-26,33-37,42-52,88-91H2,1-8H3,(H2,92,108)(H,95,112)(H,96,109)(H,97,114)(H,98,116)(H,99,117)(H,100,110)(H,101,111)(H,102,115)(H,103,118)(H,104,119)(H,105,113)/t56-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N-][N+]#N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCC[N-][N+]#N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O JJWOYBVOHUTSQU-UGEAPCRZSA-N . PDC_00678 Azidopeptides 11 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1397.775 . C75H108N14O12 402.72 1396.827115 7.11998 101 12 14 43 "InChI=1S/C75H108N14O12/c1-11-48(10)65(74(99)86-61(39-46(6)7)70(95)80-57(30-20-22-36-79-89-78)67(92)84-64(42-50-31-33-51(90)34-32-50)72(97)82-59(66(77)91)37-44(2)3)88-68(93)58(29-19-21-35-76)81-69(94)60(38-45(4)5)83-73(98)63(41-49-23-13-12-14-24-49)85-71(96)62(40-47(8)9)87-75(100)101-43-56-54-27-17-15-25-52(54)53-26-16-18-28-55(53)56/h12-18,23-28,31-34,44-48,56-65,90H,11,19-22,29-30,35-43,76H2,1-10H3,(H2,77,91)(H,80,95)(H,81,94)(H,82,97)(H,83,98)(H,84,92)(H,85,96)(H,86,99)(H,87,100)(H,88,93)/t48-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N-][N+]#N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCC[N-][N+]#N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O PBWKSKDNFWGQMB-LCKBJSFBSA-N . PDC_00679 Azidopeptides 12 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1412.79 . C75H109N15O12 428.74 1411.838014 6.20288 102 13 15 45 "InChI=1S/C75H109N15O12/c1-9-48(8)65(74(100)87-61(40-46(4)5)70(96)82-58(31-19-22-38-80-90-79)68(94)85-64(43-50-32-34-51(91)35-33-50)73(99)84-60(66(78)92)39-45(2)3)89-69(95)59(30-18-21-37-77)81-67(93)57(29-17-20-36-76)83-72(98)63(42-49-23-11-10-12-24-49)86-71(97)62(41-47(6)7)88-75(101)102-44-56-54-27-15-13-25-52(54)53-26-14-16-28-55(53)56/h10-16,23-28,32-35,45-48,56-65,91H,9,17-22,29-31,36-44,76-77H2,1-8H3,(H2,78,92)(H,81,93)(H,82,96)(H,83,98)(H,84,99)(H,85,94)(H,86,97)(H,87,100)(H,88,101)(H,89,95)/t48-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N-][N+]#N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCC[N-][N+]#N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O LFIWZEHBRKGVCB-LCKBJSFBSA-N . PDC_00680 Azidopeptides 13 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1122.423 . C60H87N11O10 318.5 1121.663738 6.77868 81 9 11 33 "InChI=1S/C60H87N11O10/c1-11-38(10)52(70-58(78)49(30-36(6)7)66-56(76)50(31-37(8)9)69-60(80)81-33-45-43-20-14-12-18-41(43)42-19-13-15-21-44(42)45)59(79)68-48(29-35(4)5)55(75)64-46(22-16-17-27-63-71-62)54(74)67-51(32-39-23-25-40(72)26-24-39)57(77)65-47(53(61)73)28-34(2)3/h12-15,18-21,23-26,34-38,45-52,72H,11,16-17,22,27-33H2,1-10H3,(H2,61,73)(H,64,75)(H,65,77)(H,66,76)(H,67,74)(H,68,79)(H,69,80)(H,70,78)/t38-,46-,47-,48-,49-,50-,51-,52-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N-][N+]#N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCC[N-][N+]#N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O QXMVZGLWFQXGNA-HGGPOPJMSA-N . PDC_00681 Azidopeptides 14 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1152.453 . C60H89N13O10 370.54 1151.685536 4.94448 83 11 13 37 "InChI=1S/C60H89N13O10/c1-7-38(6)52(72-56(78)47(22-12-15-29-61)66-55(77)48(23-13-16-30-62)71-60(82)83-35-45-43-20-10-8-18-41(43)42-19-9-11-21-44(42)45)59(81)70-50(33-37(4)5)57(79)67-46(24-14-17-31-65-73-64)54(76)69-51(34-39-25-27-40(74)28-26-39)58(80)68-49(53(63)75)32-36(2)3/h8-11,18-21,25-28,36-38,45-52,74H,7,12-17,22-24,29-35,61-62H2,1-6H3,(H2,63,75)(H,66,77)(H,67,79)(H,68,80)(H,69,76)(H,70,81)(H,71,82)(H,72,78)/t38-,46-,47-,48-,49-,50-,51-,52-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N-][N+]#N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCC[N-][N+]#N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O OJWVTFDXFUDRKF-HGGPOPJMSA-N . PDC_00682 Azidopeptides 15 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1009.263 . C54H76N10O9 289.4 1008.579674 6.24778 73 8 10 29 "InChI=1S/C54H76N10O9/c1-9-34(8)47(63-52(70)45(28-33(6)7)62-54(72)73-30-41-39-18-12-10-16-37(39)38-17-11-13-19-40(38)41)53(71)61-44(27-32(4)5)50(68)58-42(20-14-15-25-57-64-56)49(67)60-46(29-35-21-23-36(65)24-22-35)51(69)59-43(48(55)66)26-31(2)3/h10-13,16-19,21-24,31-34,41-47,65H,9,14-15,20,25-30H2,1-8H3,(H2,55,66)(H,58,68)(H,59,69)(H,60,67)(H,61,71)(H,62,72)(H,63,70)/t34-,42-,43-,44-,45-,46-,47-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N-][N+]#N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCC[N-][N+]#N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O CWFZUXVIOUQRRA-PAJIASHASA-N . PDC_00683 Azidopeptides 16 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 1024.278 . C54H77N11O9 315.42 1023.590573 5.33068 74 9 11 31 "InChI=1S/C54H77N11O9/c1-7-34(6)47(64-50(69)43(20-12-14-26-55)63-54(73)74-31-41-39-18-10-8-16-37(39)38-17-9-11-19-40(38)41)53(72)62-45(29-33(4)5)51(70)59-42(21-13-15-27-58-65-57)49(68)61-46(30-35-22-24-36(66)25-23-35)52(71)60-44(48(56)67)28-32(2)3/h8-11,16-19,22-25,32-34,41-47,66H,7,12-15,20-21,26-31,55H2,1-6H3,(H2,56,67)(H,59,70)(H,60,71)(H,61,68)(H,62,72)(H,63,73)(H,64,69)/t34-,42-,43-,44-,45-,46-,47-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N-][N+]#N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCC[N-][N+]#N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O XOKREEPFTCBUFT-PAJIASHASA-N . PDC_00684 Azidopeptides 17 - 9-Fluorenylmethyl chloroformate conjugate Investigative . 896.103 . C48H65N9O8 260.3 895.49561 5.71688 65 7 9 25 "InChI=1S/C48H65N9O8/c1-7-30(6)42(56-48(64)65-27-37-35-16-10-8-14-33(35)34-15-9-11-17-36(34)37)47(63)55-40(25-29(4)5)45(61)52-38(18-12-13-23-51-57-50)44(60)54-41(26-31-19-21-32(58)22-20-31)46(62)53-39(43(49)59)24-28(2)3/h8-11,14-17,19-22,28-30,37-42,58H,7,12-13,18,23-27H2,1-6H3,(H2,49,59)(H,52,61)(H,53,62)(H,54,60)(H,55,63)(H,56,64)/t30-,38-,39-,40-,41-,42-/m0/s1" CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N-][N+]#N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCC[N-][N+]#N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O NMHWUKUUNKYEKX-WDTPKRTGSA-N . PDC_00685 Glutamic acid oligopeptide 1 - Ibuprofen conjugate 1 Investigative . 980.975 . C43H60N6O20 435.7 980.3862383 -0.8292 69 13 13 34 "InChI=1S/C43H60N6O20/c1-21(2)20-23-4-6-24(7-5-23)22(3)37(62)44-25(8-14-31(50)51)38(63)45-26(9-15-32(52)53)39(64)46-27(10-16-33(54)55)40(65)47-28(11-17-34(56)57)41(66)48-29(12-18-35(58)59)42(67)49-30(43(68)69)13-19-36(60)61/h4-7,21-22,25-30H,8-20H2,1-3H3,(H,44,62)(H,45,63)(H,46,64)(H,47,65)(H,48,66)(H,49,67)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,68,69)/t22?,25-,26-,27-,28-,29-,30-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 CC(C)Cc1ccc(C(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1 CBDLIZKJCPSKCR-UQMHCAJYSA-N . PDC_00686 Glutamic acid oligopeptide 2 - Ibuprofen conjugate 1 Investigative . 851.86 . C38H53N5O17 369.3 851.3436452 -0.1788 60 11 11 29 "InChI=1S/C38H53N5O17/c1-19(2)18-21-4-6-22(7-5-21)20(3)33(54)39-23(8-13-28(44)45)34(55)40-24(9-14-29(46)47)35(56)41-25(10-15-30(48)49)36(57)42-26(11-16-31(50)51)37(58)43-27(38(59)60)12-17-32(52)53/h4-7,19-20,23-27H,8-18H2,1-3H3,(H,39,54)(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t20?,23-,24-,25-,26-,27-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 CC(C)Cc1ccc(C(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1 VZENKYOPIDRPGE-ZSRZRVDNSA-N . PDC_00687 Glutamic acid oligopeptide 3 - Ibuprofen conjugate 1 Investigative . 722.745 . C33H46N4O14 302.9 722.3010522 0.4716 51 9 9 24 "InChI=1S/C33H46N4O14/c1-17(2)16-19-4-6-20(7-5-19)18(3)29(46)34-21(8-12-25(38)39)30(47)35-22(9-13-26(40)41)31(48)36-23(10-14-27(42)43)32(49)37-24(33(50)51)11-15-28(44)45/h4-7,17-18,21-24H,8-16H2,1-3H3,(H,34,46)(H,35,47)(H,36,48)(H,37,49)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,50,51)/t18?,21-,22-,23-,24-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 CC(C)Cc1ccc(C(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1 OFMAZJQAAZQYME-PSDFXNLJSA-N . PDC_00688 Glutamic acid oligopeptide 1 - Ibuprofen conjugate 2 Investigative . 1611.85 . C92H102N6O20 358.7 1610.71489 10.7824 118 6 20 48 "InChI=1S/C92H102N6O20/c1-63(2)55-65-39-41-73(42-40-65)64(3)86(105)93-74(43-49-80(99)112-56-66-25-11-4-12-26-66)87(106)94-75(44-50-81(100)113-57-67-27-13-5-14-28-67)88(107)95-76(45-51-82(101)114-58-68-29-15-6-16-30-68)89(108)96-77(46-52-83(102)115-59-69-31-17-7-18-32-69)90(109)97-78(47-53-84(103)116-60-70-33-19-8-20-34-70)91(110)98-79(92(111)118-62-72-37-23-10-24-38-72)48-54-85(104)117-61-71-35-21-9-22-36-71/h4-42,63-64,74-79H,43-62H2,1-3H3,(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,110)/t64?,74-,75-,76-,77-,78-,79-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 CC(C)Cc1ccc(C(C)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 WAHLIHDLJXRGEL-JXLSRQJWSA-N . PDC_00689 Glutamic acid oligopeptide 2 - Ibuprofen conjugate 2 Investigative . 1392.61 . C80H89N5O17 303.3 1391.625346 9.774 102 5 17 41 "InChI=1S/C80H89N5O17/c1-55(2)48-57-34-36-64(37-35-57)56(3)75(91)81-65(38-43-70(86)97-49-58-22-10-4-11-23-58)76(92)82-66(39-44-71(87)98-50-59-24-12-5-13-25-59)77(93)83-67(40-45-72(88)99-51-60-26-14-6-15-27-60)78(94)84-68(41-46-73(89)100-52-61-28-16-7-17-29-61)79(95)85-69(80(96)102-54-63-32-20-9-21-33-63)42-47-74(90)101-53-62-30-18-8-19-31-62/h4-37,55-56,65-69H,38-54H2,1-3H3,(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,95)/t56?,65-,66-,67-,68-,69-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 CC(C)Cc1ccc(C(C)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 STBRJDFPTYOOTI-LAXSUYRCSA-N . PDC_00690 Glutamic acid oligopeptide 3 - Ibuprofen conjugate 2 Investigative . 1173.37 . C68H76N4O14 247.9 1172.535803 8.7656 86 4 14 34 "InChI=1S/C68H76N4O14/c1-47(2)41-49-29-31-55(32-30-49)48(3)64(77)69-56(33-37-60(73)82-42-50-19-9-4-10-20-50)65(78)70-57(34-38-61(74)83-43-51-21-11-5-12-22-51)66(79)71-58(35-39-62(75)84-44-52-23-13-6-14-24-52)67(80)72-59(68(81)86-46-54-27-17-8-18-28-54)36-40-63(76)85-45-53-25-15-7-16-26-53/h4-32,47-48,56-59H,33-46H2,1-3H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t48?,56-,57-,58-,59-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 CC(C)Cc1ccc(C(C)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 IFGPWXOSPGWPQJ-RTHFNOKISA-N . PDC_00691 Glutamic acid oligopeptide 1 - Ibuprofen conjugate 3 Investigative . 1004.953 . C44H56N6O21 444.93 1004.349853 -0.8659 71 13 14 33 "InChI=1S/C44H56N6O21/c1-21(22-3-4-24-20-25(71-2)6-5-23(24)19-22)38(63)45-26(7-13-32(51)52)39(64)46-27(8-14-33(53)54)40(65)47-28(9-15-34(55)56)41(66)48-29(10-16-35(57)58)42(67)49-30(11-17-36(59)60)43(68)50-31(44(69)70)12-18-37(61)62/h3-6,19-21,26-31H,7-18H2,1-2H3,(H,45,63)(H,46,64)(H,47,65)(H,48,66)(H,49,67)(H,50,68)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,69,70)/t21-,26-,27-,28-,29-,30-,31-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)ccc2c1 ITRDAERNFVBEGF-OOWCBGKASA-N . PDC_00692 Glutamic acid oligopeptide 2 - Ibuprofen conjugate 3 Investigative . 875.838 . C39H49N5O18 378.53 875.3072597 -0.2155 62 11 12 28 "InChI=1S/C39H49N5O18/c1-19(20-3-4-22-18-23(62-2)6-5-21(22)17-20)34(55)40-24(7-12-29(45)46)35(56)41-25(8-13-30(47)48)36(57)42-26(9-14-31(49)50)37(58)43-27(10-15-32(51)52)38(59)44-28(39(60)61)11-16-33(53)54/h3-6,17-19,24-28H,7-16H2,1-2H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,44,59)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,60,61)/t19-,24-,25-,26-,27-,28-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)ccc2c1 WTGCXRAVAQJSSW-LXLNESOMSA-N . PDC_00693 Glutamic acid oligopeptide 3 - Ibuprofen conjugate 3 Investigative . 746.723 . C34H42N4O15 312.13 746.2646666 0.4349 53 9 10 23 "InChI=1S/C34H42N4O15/c1-17(18-3-4-20-16-21(53-2)6-5-19(20)15-18)30(47)35-22(7-11-26(39)40)31(48)36-23(8-12-27(41)42)32(49)37-24(9-13-28(43)44)33(50)38-25(34(51)52)10-14-29(45)46/h3-6,15-17,22-25H,7-14H2,1-2H3,(H,35,47)(H,36,48)(H,37,49)(H,38,50)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,51,52)/t17-,22-,23-,24-,25-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)ccc2c1 XQPGXUVLXWEVCS-QAMDWANKSA-N . PDC_00694 Glutamic acid oligopeptide 1 - Ibuprofen conjugate 4 Investigative . 1635.828 . C93H98N6O21 367.93 1634.678504 10.7457 120 6 21 47 "InChI=1S/C93H98N6O21/c1-63(71-38-39-73-55-74(113-2)41-40-72(73)54-71)87(106)94-75(42-48-81(100)114-56-64-24-10-3-11-25-64)88(107)95-76(43-49-82(101)115-57-65-26-12-4-13-27-65)89(108)96-77(44-50-83(102)116-58-66-28-14-5-15-29-66)90(109)97-78(45-51-84(103)117-59-67-30-16-6-17-31-67)91(110)98-79(46-52-85(104)118-60-68-32-18-7-19-33-68)92(111)99-80(93(112)120-62-70-36-22-9-23-37-70)47-53-86(105)119-61-69-34-20-8-21-35-69/h3-41,54-55,63,75-80H,42-53,56-62H2,1-2H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,111)/t63-,75-,76-,77-,78-,79-,80-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 ZOCIFYRUOSDXNX-GAKOVYPISA-N . PDC_00695 Glutamic acid oligopeptide 2 - Ibuprofen conjugate 4 Investigative . 1416.588 . C81H85N5O18 312.53 1415.588961 9.7373 104 5 18 40 "InChI=1S/C81H85N5O18/c1-55(62-33-34-64-48-65(98-2)36-35-63(64)47-62)76(92)82-66(37-42-71(87)99-49-56-21-9-3-10-22-56)77(93)83-67(38-43-72(88)100-50-57-23-11-4-12-24-57)78(94)84-68(39-44-73(89)101-51-58-25-13-5-14-26-58)79(95)85-69(40-45-74(90)102-52-59-27-15-6-16-28-59)80(96)86-70(81(97)104-54-61-31-19-8-20-32-61)41-46-75(91)103-53-60-29-17-7-18-30-60/h3-36,47-48,55,66-70H,37-46,49-54H2,1-2H3,(H,82,92)(H,83,93)(H,84,94)(H,85,95)(H,86,96)/t55-,66-,67-,68-,69-,70-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 PLAAHBJIPPTXFN-BNPLQCRGSA-N . PDC_00696 Glutamic acid oligopeptide 3 - Ibuprofen conjugate 4 Investigative . 1197.348 . C69H72N4O15 257.13 1196.499418 8.7289 88 4 15 33 "InChI=1S/C69H72N4O15/c1-47(53-28-29-55-41-56(83-2)31-30-54(55)40-53)65(78)70-57(32-36-61(74)84-42-48-18-8-3-9-19-48)66(79)71-58(33-37-62(75)85-43-49-20-10-4-11-21-49)67(80)72-59(34-38-63(76)86-44-50-22-12-5-13-23-50)68(81)73-60(69(82)88-46-52-26-16-7-17-27-52)35-39-64(77)87-45-51-24-14-6-15-25-51/h3-31,40-41,47,57-60H,32-39,42-46H2,1-2H3,(H,70,78)(H,71,79)(H,72,80)(H,73,81)/t47-,57-,58-,59-,60-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 ZBKACXXZZZLECY-SFZRJKBJSA-N . PDC_00697 "Tripeptide 2 - 2,2,2-Cryptand conjugate" Investigative . 913.056 . C42H70N7O15+ 295.87 912.492441 -2.8837 64 8 15 16 "InChI=1S/C42H69N7O15/c1-29(2)37(42(58)45-33(26-31-4-6-32(51)7-5-31)40(56)47-38(30(3)50)39(43)55)46-41(57)34(27-36(53)54)44-35(52)28-49-11-17-62-23-20-59-14-8-48(9-15-60-21-24-63-18-12-49)10-16-61-22-25-64-19-13-49/h4-7,29-30,33-34,37-38,50H,8-28H2,1-3H3,(H7-,43,44,45,46,47,51,52,53,54,55,56,57,58)/p+1/t30-,33+,34+,37+,38+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[N+]12CCOCCOCCN(CCOCCOCC1)CCOCCOCC2)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C[N+]12CCOCCOCCN(CCOCCOCC1)CCOCCOCC2)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(N)=O)C(C)O KMNAUPBPGDODBV-DNJHWWOESA-O . PDC_00698 "Tripeptide 2 - 2,2,1-Cryptand conjugate" Investigative . 869.003 . C40H66N7O14+ 286.64 868.4662262 -2.9003 61 8 14 16 "InChI=1S/C40H65N7O14/c1-27(2)35(40(56)43-31(24-29-4-6-30(49)7-5-29)38(54)45-36(28(3)48)37(41)53)44-39(55)32(25-34(51)52)42-33(50)26-47-11-17-57-14-8-46(9-15-58-20-22-60-18-12-47)10-16-59-21-23-61-19-13-47/h4-7,27-28,31-32,35-36,48H,8-26H2,1-3H3,(H7-,41,42,43,44,45,49,50,51,52,53,54,55,56)/p+1/t28-,31+,32+,35+,36+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[N+]12CCOCCOCCN(CCOCCOCC1)CCOCC2)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C[N+]12CCOCCOCCN(CCOCCOCC1)CCOCC2)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(N)=O)C(C)O HZNUJLKFGGLEBI-OKKCWVOFSA-O . PDC_00699 "Tripeptide 2 - 2,1,1-Cryptand conjugate" Investigative . 824.95 . C38H62N7O13+ 277.41 824.4400115 -2.9169 58 8 13 16 "InChI=1S/C38H61N7O13/c1-25(2)33(38(54)41-29(22-27-4-6-28(47)7-5-27)36(52)43-34(26(3)46)35(39)51)42-37(53)30(23-32(49)50)40-31(48)24-45-11-17-55-14-8-44(9-15-56-18-12-45)10-16-57-20-21-58-19-13-45/h4-7,25-26,29-30,33-34,46H,8-24H2,1-3H3,(H7-,39,40,41,42,43,47,48,49,50,51,52,53,54)/p+1/t26-,29+,30+,33+,34+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[N+]12CCOCCOCCN(CCOCC1)CCOCC2)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C[N+]12CCOCCOCCN(CCOCC1)CCOCC2)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(N)=O)C(C)O NDSLNOIGUNENDR-SBMZLLJLSA-O . PDC_00700 Hexapeptide 6 - NSC 125620 conjugate 1 Investigative . 1006.125 . C45H71N11O15 358.31 1005.513111 -2.0764 71 8 18 17 "InChI=1S/C45H71N11O15/c1-8-9-12-25-38(61)51-28(17-32(58)59)39(62)50-27(16-31(47)57)40(63)52-33(22(2)3)42(65)56-19-24(15-29(56)41(64)49-26(37(60)48-25)13-10-11-14-46)66-21-23-18-55(54-53-23)20-30-34-35(69-44(4,5)68-34)36-43(67-30)71-45(6,7)70-36/h18,22,24-30,33-36,43H,8-17,19-21,46H2,1-7H3,(H2,47,57)(H,48,60)(H,49,64)(H,50,62)(H,51,61)(H,52,63)(H,58,59)/t24-,25+,26+,27+,28+,29+,30-,33-,34+,35+,36-,43-/m1/s1" CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C[C@@H](OCc3cn(C[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]5OC(C)(C)O[C@H]54)nn3)CN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O CCCCC1NC(=O)C(CCCCN)NC(=O)C2CC(OCc3cn(CC4OC5OC(C)(C)OC5C5OC(C)(C)OC45)nn3)CN2C(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC1=O RMYJFPFEHAOZMM-FZZZATFJSA-N . PDC_00701 "Hexapeptide 7 - R,S-propargyloxyproline conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00702 "Hexapeptide 6 - R,S-propargyloxyproline conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00703 "Hexapeptide 8 - R,S-propargyloxyproline conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00704 "Nonapeptide 1 - R,S-propargyloxyproline conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00705 "Nonapeptide 2 - S,S-propargyloxyproline conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00706 "Nonapeptide 3 - R,S-propargyloxyproline conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00707 "Nonapeptide 2 - R,S-propargyloxyproline conjugate" Investigative . . . . . . . . . . . . . . . . PDC_00708 "Hexapeptide 7 - 1H-Thieno[3,4-d]imidazole-4-hexanamide, N-[2-[2-(azidomethoxy)ethoxy]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR) conjugate" Investigative . 1121.33 . C49H80N14O14S 400.85 1120.569914 -2.3942 78 11 18 28 "InChI=1S/C49H80N14O14S/c1-5-28(4)41-47(72)55-33(21-39(66)67)44(69)54-32(20-37(51)64)45(70)57-40(27(2)3)48(73)63-23-30(19-35(63)46(71)53-31(43(68)58-41)11-9-10-14-50)77-24-29-22-62(61-60-29)26-76-18-17-75-16-15-52-38(65)13-8-6-7-12-36-42-34(25-78-36)56-49(74)59-42/h22,27-28,30-36,40-42H,5-21,23-26,50H2,1-4H3,(H2,51,64)(H,52,65)(H,53,71)(H,54,69)(H,55,72)(H,57,70)(H,58,68)(H,66,67)(H2,56,59,74)/t28-,30-,31+,32+,33+,34+,35+,36+,40-,41-,42+/m1/s1" CC[C@@H](C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C[C@@H](OCc3cn(COCCOCCNC(=O)CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)CN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O CCC(C)C1NC(=O)C(CCCCN)NC(=O)C2CC(OCc3cn(COCCOCCNC(=O)CCCCCC4SCC5NC(=O)NC54)nn3)CN2C(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC1=O HLBMEKJNLZSOGZ-UUOVURTOSA-N . PDC_00709 Hexapeptide 6 - NSC 125620 conjugate Investigative . 925.995 . C39H63N11O15 402.31 925.4505103 -5.673 65 12 18 17 "InChI=1S/C39H63N11O15/c1-4-5-8-21-34(58)45-24(13-28(52)53)35(59)44-23(12-27(41)51)36(60)46-29(18(2)3)38(62)50-15-20(11-25(50)37(61)43-22(33(57)42-21)9-6-7-10-40)64-17-19-14-49(48-47-19)16-26-30(54)31(55)32(56)39(63)65-26/h14,18,20-26,29-32,39,54-56,63H,4-13,15-17,40H2,1-3H3,(H2,41,51)(H,42,57)(H,43,61)(H,44,59)(H,45,58)(H,46,60)(H,52,53)/t20-,21+,22+,23+,24+,25+,26-,29-,30+,31+,32-,39+/m1/s1" CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C[C@@H](OCc3cn(C[C@H]4O[C@H](O)[C@H](O)[C@@H](O)[C@H]4O)nn3)CN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O CCCCC1NC(=O)C(CCCCN)NC(=O)C2CC(OCc3cn(CC4OC(O)C(O)C(O)C4O)nn3)CN2C(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC1=O DNXDNHNQHCIYHS-VLBWYHDGSA-N . PDC_00710 "Hexapeptide 6 - 1H-Thieno[3,4-d]imidazole-4-hexanamide, N-[2-[2-(azidomethoxy)ethoxy]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR) conjugate" Investigative . 1121.33 . C49H80N14O14S 400.85 1120.569914 -2.2501 78 11 18 29 "InChI=1S/C49H80N14O14S/c1-4-5-11-31-44(69)56-34(22-40(66)67)45(70)55-33(21-38(51)64)46(71)58-41(28(2)3)48(73)63-24-30(20-36(63)47(72)54-32(43(68)53-31)12-9-10-15-50)77-25-29-23-62(61-60-29)27-76-19-18-75-17-16-52-39(65)14-8-6-7-13-37-42-35(26-78-37)57-49(74)59-42/h23,28,30-37,41-42H,4-22,24-27,50H2,1-3H3,(H2,51,64)(H,52,65)(H,53,68)(H,54,72)(H,55,70)(H,56,69)(H,58,71)(H,66,67)(H2,57,59,74)/t30-,31+,32+,33+,34+,35+,36+,37+,41-,42+/m1/s1" CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C[C@@H](OCc3cn(COCCOCCNC(=O)CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)CN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O CCCCC1NC(=O)C(CCCCN)NC(=O)C2CC(OCc3cn(COCCOCCNC(=O)CCCCCC4SCC5NC(=O)NC54)nn3)CN2C(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC1=O HEDYJRGIKFCBBE-KHHSWXNQSA-N . PDC_00711 Hexapeptide 6 - N-[4-(Azidomethyl)-2-oxo-2H-1-benzopyran-7-yl]acetamide conjugate Investigative . 979.062 . C45H62N12O13 371.47 978.45593 -1.3598 70 9 16 18 "InChI=1S/C45H62N12O13/c1-5-6-9-30-41(64)52-33(18-37(60)61)42(65)51-32(17-36(47)59)43(66)53-39(23(2)3)45(68)57-21-28(16-34(57)44(67)50-31(40(63)49-30)10-7-8-13-46)69-22-27-20-56(55-54-27)19-25-14-38(62)70-35-15-26(48-24(4)58)11-12-29(25)35/h11-12,14-15,20,23,28,30-34,39H,5-10,13,16-19,21-22,46H2,1-4H3,(H2,47,59)(H,48,58)(H,49,63)(H,50,67)(H,51,65)(H,52,64)(H,53,66)(H,60,61)/t28-,30+,31+,32+,33+,34+,39-/m1/s1" CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C[C@@H](OCc3cn(Cc4cc(=O)oc5cc(NC(C)=O)ccc45)nn3)CN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O CCCCC1NC(=O)C(CCCCN)NC(=O)C2CC(OCc3cn(Cc4cc(=O)oc5cc(NC(C)=O)ccc45)nn3)CN2C(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC1=O YUEGEZZIRWMHKT-OOQBYBNASA-N . PDC_00712 "Hexapeptide 8 - 1H-Thieno[3,4-d]imidazole-4-hexanamide, N-[2-[2-(azidomethoxy)ethoxy]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR) conjugate" Investigative . 1119.314 . C49H78N14O14S 392.06 1118.554264 -2.544 78 10 18 27 "InChI=1S/C49H78N14O14S/c1-3-28(2)41-46(71)54-32(22-40(66)67)44(69)55-33(21-38(51)64)47(72)63-24-30(20-36(63)48(73)62-16-9-11-35(62)45(70)53-31(43(68)57-41)10-7-8-14-50)77-25-29-23-61(60-59-29)27-76-19-18-75-17-15-52-39(65)13-6-4-5-12-37-42-34(26-78-37)56-49(74)58-42/h23,28,30-37,41-42H,3-22,24-27,50H2,1-2H3,(H2,51,64)(H,52,65)(H,53,70)(H,54,71)(H,55,69)(H,57,68)(H,66,67)(H2,56,58,74)/t28-,30+,31-,32-,33-,34-,35-,36+,37-,41-,42-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2C[C@@H](OCc3cn(COCCOCCNC(=O)CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)CN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O CCC(C)C1NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C2CC(OCc3cn(COCCOCCNC(=O)CCCCCC4SCC5NC(=O)NC54)nn3)CN2C(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC1=O IWNJGIIERXBCSR-LOMRGWCDSA-N . PDC_00713 Hexapeptide 8 - N-[4-(Azidomethyl)-2-oxo-2H-1-benzopyran-7-yl]acetamide conjugate 1 Investigative . 977.046 . C45H60N12O13 362.68 976.44028 -1.6537 70 8 16 16 "InChI=1S/C45H60N12O13/c1-4-23(2)39-43(66)50-31(18-37(60)61)41(64)51-32(17-36(47)59)44(67)57-21-28(16-34(57)45(68)56-13-7-9-33(56)42(65)49-30(40(63)52-39)8-5-6-12-46)69-22-27-20-55(54-53-27)19-25-14-38(62)70-35-15-26(48-24(3)58)10-11-29(25)35/h10-11,14-15,20,23,28,30-34,39H,4-9,12-13,16-19,21-22,46H2,1-3H3,(H2,47,59)(H,48,58)(H,49,65)(H,50,66)(H,51,64)(H,52,63)(H,60,61)/t23-,28+,30-,31-,32-,33-,34+,39-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2C[C@@H](OCc3cn(Cc4cc(=O)oc5cc(NC(C)=O)ccc45)nn3)CN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O CCC(C)C1NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C2CC(OCc3cn(Cc4cc(=O)oc5cc(NC(C)=O)ccc45)nn3)CN2C(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC1=O FYERFVCFARDQSZ-FHVYZRNGSA-N . PDC_00714 Hexapeptide 8 - N-[4-(Azidomethyl)-2-oxo-2H-1-benzopyran-7-yl]acetamide conjugate Investigative . 935.009 . C43H58N12O12 359.6 934.4297153 -2.0299 67 8 16 15 "InChI=1S/C43H58N12O12/c1-3-22(2)37-41(63)48-29(17-35(57)58)39(61)49-30(16-34(46)56)42(64)55-20-26(66-21-25-19-53(52-51-25)18-23-13-36(59)67-33-14-24(45)9-10-27(23)33)15-32(55)43(65)54-12-6-8-31(54)40(62)47-28(38(60)50-37)7-4-5-11-44/h9-10,13-14,19,22,26,28-32,37H,3-8,11-12,15-18,20-21,44-45H2,1-2H3,(H2,46,56)(H,47,62)(H,48,63)(H,49,61)(H,50,60)(H,57,58)/t22-,26+,28-,29-,30-,31-,32+,37-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2C[C@@H](OCc3cn(Cc4cc(=O)oc5cc(N)ccc45)nn3)CN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O CCC(C)C1NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C2CC(OCc3cn(Cc4cc(=O)oc5cc(N)ccc45)nn3)CN2C(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC1=O YQUQTECVAAZRBQ-YLESYPMESA-N . PDC_00715 Nonapeptide 4 - 7-Amino-4-(azidomethyl)-2H-1-benzopyran-2-one conjugate 1 Investigative . 1568.738 . C75H98FN21O16 590.73 1567.748444 -1.6763 113 17 22 36 "InChI=1S/C75H98FN21O16/c1-5-40(4)63(93-65(103)43-14-16-45(76)17-15-43)72(110)88-54-24-25-61(100)85-34-58(92-71(109)59-33-50(37-97(59)73(54)111)112-38-47-36-96(95-94-47)35-44-31-62(101)113-60-32-46(77)18-23-51(44)60)70(108)91-57(30-42-12-21-49(99)22-13-42)69(107)87-53(9-7-27-84-75(81)82)67(105)90-56(28-39(2)3)68(106)86-52(8-6-26-83-74(79)80)66(104)89-55(64(78)102)29-41-10-19-48(98)20-11-41/h10-23,31-32,36,39-40,50,52-59,63,98-99H,5-9,24-30,33-35,37-38,77H2,1-4H3,(H2,78,102)(H,85,100)(H,86,106)(H,87,107)(H,88,110)(H,89,104)(H,90,105)(H,91,108)(H,92,109)(H,93,103)(H4,79,80,83)(H4,81,82,84)/t40-,50+,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1" CC[C@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2C[C@@H](OCc3cn(Cc4cc(=O)oc5cc(N)ccc45)nn3)CN2C1=O CCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NC1CCC(=O)NCC(C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2ccc(O)cc2)C(N)=O)NC(=O)C2CC(OCc3cn(Cc4cc(=O)oc5cc(N)ccc45)nn3)CN2C1=O JPWYELZTRNSRTG-MJEXGEBESA-N . PDC_00716 Nonapeptide 4 - 7-Amino-4-(azidomethyl)-2H-1-benzopyran-2-one conjugate 2 Investigative . 1446.64 . C68H95N21O15 587.65 1445.731651 -3.2867 104 17 22 34 "InChI=1S/C68H95N21O15/c1-5-36(4)57(70)65(101)81-48-20-21-55(92)78-30-52(85-64(100)53-29-44(33-89(53)66(48)102)103-34-41-32-88(87-86-41)31-39-27-56(93)104-54-28-40(69)14-19-45(39)54)63(99)84-51(26-38-12-17-43(91)18-13-38)62(98)80-47(9-7-23-77-68(74)75)60(96)83-50(24-35(2)3)61(97)79-46(8-6-22-76-67(72)73)59(95)82-49(58(71)94)25-37-10-15-42(90)16-11-37/h10-19,27-28,32,35-36,44,46-53,57,90-91H,5-9,20-26,29-31,33-34,69-70H2,1-4H3,(H2,71,94)(H,78,92)(H,79,97)(H,80,98)(H,81,101)(H,82,95)(H,83,96)(H,84,99)(H,85,100)(H4,72,73,76)(H4,74,75,77)/t36-,44+,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2C[C@@H](OCc3cn(Cc4cc(=O)oc5cc(N)ccc45)nn3)CN2C1=O CCC(C)C(N)C(=O)NC1CCC(=O)NCC(C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2ccc(O)cc2)C(N)=O)NC(=O)C2CC(OCc3cn(Cc4cc(=O)oc5cc(N)ccc45)nn3)CN2C1=O RNJFIDBKWRNRNL-IQXFUWOFSA-N . PDC_00717 Nonapeptide 1 - 7-Amino-4-(azidomethyl)-2H-1-benzopyran-2-one conjugate Investigative . 1491.725 . C70H102N22O15 627.66 1490.789501 -3.1923 107 18 23 43 "InChI=1S/C70H102N22O15/c1-5-38(4)58(74)66(103)88-53(33-56(73)95)68(105)92-27-23-54(106-36-43-35-91(90-89-43)34-41-31-57(96)107-55-32-42(72)17-22-46(41)55)59(92)67(104)84-47(10-6-7-24-71)62(99)87-52(30-40-15-20-45(94)21-16-40)65(102)83-49(12-9-26-81-70(78)79)63(100)86-51(28-37(2)3)64(101)82-48(11-8-25-80-69(76)77)61(98)85-50(60(75)97)29-39-13-18-44(93)19-14-39/h13-22,31-32,35,37-38,47-54,58-59,93-94H,5-12,23-30,33-34,36,71-72,74H2,1-4H3,(H2,73,95)(H2,75,97)(H,82,101)(H,83,102)(H,84,104)(H,85,98)(H,86,100)(H,87,99)(H,88,103)(H4,76,77,80)(H4,78,79,81)/t38-,47-,48-,49-,50-,51-,52-,53-,54+,58-,59-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@@H](OCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCC(OCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)C1C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O JAEWMBUGXKCZCL-HCAOKHRRSA-N . PDC_00718 Nonapeptide 2 - 7-Amino-4-(azidomethyl)-2H-1-benzopyran-2-one conjugate 1 Investigative . 1491.725 . C70H102N22O15 627.66 1490.789501 -3.1923 107 18 23 43 "InChI=1S/C70H102N22O15/c1-5-38(4)59(74)67(104)88-54(32-57(73)95)68(105)92-35-46(106-36-43-34-91(90-89-43)33-41-29-58(96)107-56-30-42(72)17-22-47(41)56)31-55(92)66(103)84-48(10-6-7-23-71)62(99)87-53(28-40-15-20-45(94)21-16-40)65(102)83-50(12-9-25-81-70(78)79)63(100)86-52(26-37(2)3)64(101)82-49(11-8-24-80-69(76)77)61(98)85-51(60(75)97)27-39-13-18-44(93)19-14-39/h13-22,29-30,34,37-38,46,48-55,59,93-94H,5-12,23-28,31-33,35-36,71-72,74H2,1-4H3,(H2,73,95)(H2,75,97)(H,82,101)(H,83,102)(H,84,103)(H,85,98)(H,86,100)(H,87,99)(H,88,104)(H4,76,77,80)(H4,78,79,81)/t38-,46-,48-,49-,50-,51-,52-,53-,54-,55-,59-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@@H](OCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CC(OCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O HDQPNLWDMVCMLH-ATXRJPNDSA-N . PDC_00719 Nonapeptide 3 - 7-Amino-4-(azidomethyl)-2H-1-benzopyran-2-one conjugate Investigative . 1519.739 . C70H102N24O15 666.04 1518.795649 -4.2677 109 19 23 43 "InChI=1S/C70H102N24O15/c1-5-37(4)58(73)66(106)90-53(31-56(72)97)67(107)94-34-45(108-35-42-33-93(92-91-42)32-40-28-57(98)109-55-29-41(71)16-21-46(40)55)30-54(94)65(105)86-49(11-8-24-83-70(79)80)62(102)89-52(27-39-14-19-44(96)20-15-39)64(104)85-48(10-7-23-82-69(77)78)61(101)88-51(25-36(2)3)63(103)84-47(9-6-22-81-68(75)76)60(100)87-50(59(74)99)26-38-12-17-43(95)18-13-38/h12-21,28-29,33,36-37,45,47-54,58,95-96H,5-11,22-27,30-32,34-35,71,73H2,1-4H3,(H2,72,97)(H2,74,99)(H,84,103)(H,85,104)(H,86,105)(H,87,100)(H,88,101)(H,89,102)(H,90,106)(H4,75,76,81)(H4,77,78,82)(H4,79,80,83)/t37-,45+,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](OCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CC(OCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O STEYHPBDLBCPFF-KAQJLYMKSA-N . PDC_00720 Nonapeptide 2 - 7-Amino-4-(azidomethyl)-2H-1-benzopyran-2-one conjugate 2 Investigative . 1491.725 . C70H102N22O15 627.66 1490.789501 -3.1923 107 18 23 43 "InChI=1S/C70H102N22O15/c1-5-38(4)59(74)67(104)88-54(32-57(73)95)68(105)92-35-46(106-36-43-34-91(90-89-43)33-41-29-58(96)107-56-30-42(72)17-22-47(41)56)31-55(92)66(103)84-48(10-6-7-23-71)62(99)87-53(28-40-15-20-45(94)21-16-40)65(102)83-50(12-9-25-81-70(78)79)63(100)86-52(26-37(2)3)64(101)82-49(11-8-24-80-69(76)77)61(98)85-51(60(75)97)27-39-13-18-44(93)19-14-39/h13-22,29-30,34,37-38,46,48-55,59,93-94H,5-12,23-28,31-33,35-36,71-72,74H2,1-4H3,(H2,73,95)(H2,75,97)(H,82,101)(H,83,102)(H,84,103)(H,85,98)(H,86,100)(H,87,99)(H,88,104)(H4,76,77,80)(H4,78,79,81)/t38-,46+,48-,49-,50-,51-,52-,53-,54-,55-,59-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](OCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CC(OCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O HDQPNLWDMVCMLH-JSKWXLSRSA-N . PDC_00721 "Nonapeptide 4 - R,S-propargyloxyproline conjugate 1" Investigative . 1352.538 . C65H90FN17O14 503.79 1351.683719 -2.5717 97 16 16 33 "InChI=1S/C65H90FN17O14/c1-6-28-97-43-32-51-61(94)81-50(33-74-52(86)25-24-46(63(96)83(51)34-43)77-62(95)53(36(5)7-2)82-55(88)39-16-18-40(66)19-17-39)60(93)80-49(31-38-14-22-42(85)23-15-38)59(92)76-45(11-9-27-73-65(70)71)57(90)79-48(29-35(3)4)58(91)75-44(10-8-26-72-64(68)69)56(89)78-47(54(67)87)30-37-12-20-41(84)21-13-37/h1,12-23,35-36,43-51,53,84-85H,7-11,24-34H2,2-5H3,(H2,67,87)(H,74,86)(H,75,91)(H,76,92)(H,77,95)(H,78,89)(H,79,90)(H,80,93)(H,81,94)(H,82,88)(H4,68,69,72)(H4,70,71,73)/t36-,43+,44-,45-,46-,47-,48-,49-,50-,51-,53-/m0/s1" C#CCO[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)CNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H](C)CC)C(=O)N2C1 C#CCOC1CC2C(=O)NC(C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc3ccc(O)cc3)C(N)=O)CNC(=O)CCC(NC(=O)C(NC(=O)c3ccc(F)cc3)C(C)CC)C(=O)N2C1 XJBSQJNCYWPMIB-XLTFOLQXSA-N . PDC_00722 "Nonapeptide 4 - R,S-propargyloxyproline conjugate 2" Investigative . 1230.44 . C58H87N17O13 500.71 1229.666926 -4.1821 88 16 16 31 "InChI=1S/C58H87N17O13/c1-6-24-88-37-28-45-54(85)74-44(29-67-46(78)21-20-40(56(87)75(45)30-37)70-55(86)47(59)32(5)7-2)53(84)73-43(27-34-14-18-36(77)19-15-34)52(83)69-39(11-9-23-66-58(63)64)50(81)72-42(25-31(3)4)51(82)68-38(10-8-22-65-57(61)62)49(80)71-41(48(60)79)26-33-12-16-35(76)17-13-33/h1,12-19,31-32,37-45,47,76-77H,7-11,20-30,59H2,2-5H3,(H2,60,79)(H,67,78)(H,68,82)(H,69,83)(H,70,86)(H,71,80)(H,72,81)(H,73,84)(H,74,85)(H4,61,62,65)(H4,63,64,66)/t32-,37+,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1" C#CCO[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)CNC(=O)CC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N2C1 C#CCOC1CC2C(=O)NC(C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc3ccc(O)cc3)C(N)=O)CNC(=O)CCC(NC(=O)C(N)C(C)CC)C(=O)N2C1 OYXIRESRZJCYJS-ABPVCGSCSA-N . PDC_00723 Nonapeptide 3 - Azido-functionalised rhodamine fluorophore conjugate 1 Investigative . 1940.36 . C97H140N27O16+ 668.21 1939.096588 1.6902 140 18 24 54 "InChI=1S/C97H139N27O16/c1-9-58(8)84(99)92(136)116-77(53-81(98)127)94(138)124-55-66(139-56-61-54-123(118-117-61)42-17-16-26-82(128)121-43-45-122(46-44-121)93(137)68-22-15-14-21-67(68)83-69-37-31-62(119(10-2)11-3)50-79(69)140-80-51-63(32-38-70(80)83)120(12-4)13-5)52-78(124)91(135)112-73(25-20-41-109-97(105)106)88(132)115-76(49-60-29-35-65(126)36-30-60)90(134)111-72(24-19-40-108-96(103)104)87(131)114-75(47-57(6)7)89(133)110-71(23-18-39-107-95(101)102)86(130)113-74(85(100)129)48-59-27-33-64(125)34-28-59/h14-15,21-22,27-38,50-51,54,57-58,66,71-78,84H,9-13,16-20,23-26,39-49,52-53,55-56,99H2,1-8H3,(H24-,98,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,125,126,127,129,130,131,132,133,134,135,136)/p+1/t58-,66+,71-,72-,73-,74-,75-,76-,77-,78-,84-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](OCc2cn(CCCCC(=O)N3CCN(C(=O)c4ccccc4-c4c5ccc(N(CC)CC)cc5[o+]c5cc(N(CC)CC)ccc45)CC3)nn2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CC(OCc2cn(CCCCC(=O)N3CCN(C(=O)c4ccccc4-c4c5ccc(N(CC)CC)cc5[o+]c5cc(N(CC)CC)ccc45)CC3)nn2)CC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O GIVPUMWJHFGWLC-GWWXPAMBSA-O . PDC_00724 Nonapeptide 3 - Azido-functionalised rhodamine fluorophore conjugate 2 Investigative . 1830.2 . C91H130N25O16+ 653.89 1829.01219 1.7824 132 18 24 53 "InChI=1S/C91H129N25O16/c1-9-53(8)78(93)86(127)110-72(48-76(92)119)87(128)116-50-61(131-51-56-49-115(112-111-56)40-19-41-130-88(129)63-21-15-14-20-62(63)77-64-35-29-57(113(10-2)11-3)45-74(64)132-75-46-58(30-36-65(75)77)114(12-4)13-5)47-73(116)85(126)106-68(24-18-39-103-91(99)100)82(123)109-71(44-55-27-33-60(118)34-28-55)84(125)105-67(23-17-38-102-90(97)98)81(122)108-70(42-52(6)7)83(124)104-66(22-16-37-101-89(95)96)80(121)107-69(79(94)120)43-54-25-31-59(117)32-26-54/h14-15,20-21,25-36,45-46,49,52-53,61,66-73,78H,9-13,16-19,22-24,37-44,47-48,50-51,93H2,1-8H3,(H24-,92,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,117,118,119,120,121,122,123,124,125,126,127)/p+1/t53-,61+,66-,67-,68-,69-,70-,71-,72-,73-,78-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](OCc2cn(CCCOC(=O)c3ccccc3-c3c4ccc(N(CC)CC)cc4[o+]c4cc(N(CC)CC)ccc34)nn2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CC(OCc2cn(CCCOC(=O)c3ccccc3-c3c4ccc(N(CC)CC)cc4[o+]c4cc(N(CC)CC)ccc34)nn2)CC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O QKGMQWGWLNMRON-QINNNDRESA-O . PDC_00725 Tripeptide 3 - Propiolic acid conjugate Investigative . 917.967 . C33H58N10O8Pt 278.06 917.4086999 -2.8387 52 7 14 22 . CC[C@H](C)[C@H](NC(=O)c1cn(CCCC2(C)C(=O)[O-]->[Pt+2]3(<-N[C@@H]4CCCC[C@H]4N->3)<-[O-]C2=O)nn1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C CCC(C)C(NC(=O)c1cn(CCCC2(C)C(=O)[O-]->[Pt+2]3(<-NC4CCCCC4N->3)<-[O-]C2=O)nn1)C(=O)NC(C(=O)NC(CCCCN)C(N)=O)C(C)C . . PDC_00726 Hexapeptide 9 - Oxaliplatin conjugate Investigative . 1159.258 . C44H77N13O11Pt 365.36 1158.551341 -3.6869 69 10 17 30 . CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cn(CCCC2(C)C(=O)[O-]->[Pt+2]3(<-N[C@@H]4CCCC[C@H]4N->3)<-[O-]C2=O)nn1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)C(C)C CCC(C)C(NC(=O)C(CC(C)C)NC(=O)c1cn(CCCC2(C)C(=O)[O-]->[Pt+2]3(<-NC4CCCCC4N->3)<-[O-]C2=O)nn1)C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(CCCCN)C(N)=O)C(C)C . . PDC_00727 Tripeptide 4 - Propiolic acid conjugate Investigative . 905.864 . C31H50N8O11Pt 283.55 905.3246955 -2.8937 51 7 14 20 . CC[C@H](C)[C@H](NC(=O)c1cn(CCCC2(C)C(=O)[O-]->[Pt+2]3(<-N[C@@H]4CCCC[C@H]4N->3)<-[O-]C2=O)nn1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C CCC(C)C(NC(=O)c1cn(CCCC2(C)C(=O)[O-]->[Pt+2]3(<-NC4CCCCC4N->3)<-[O-]C2=O)nn1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C . . PDC_00728 Hexapeptide 10 - Oxaliplatin conjugate Investigative . 1147.155 . C42H69N11O14Pt 370.85 1146.467337 -3.7419 68 10 17 28 . CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cn(CCCC2(C)C(=O)[O-]->[Pt+2]3(<-N[C@@H]4CCCC[C@H]4N->3)<-[O-]C2=O)nn1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C CCC(C)C(NC(=O)C(CC(C)C)NC(=O)c1cn(CCCC2(C)C(=O)[O-]->[Pt+2]3(<-NC4CCCCC4N->3)<-[O-]C2=O)nn1)C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)C(C)C . . PDC_00729 "NoxaBH3 - 6,6-Bis-bromomethyl-[3,3]bipyridine conjugate" Investigative . 2377.882 . C104H173N35O25S2 1007.56 2376.278328 -8.3215 166 31 32 60 "InChI=1S/C104H173N35O25S2/c1-16-55(12)83-100(163)121-45-80(144)124-74(42-81(145)146)97(160)137-76(49-166-47-62-29-27-60(44-120-62)59-26-28-61(119-43-59)46-165-48-75(136-86(149)57(14)123-85(148)56(13)122-58(15)140)98(161)134-70(37-51(4)5)93(156)127-64(23-19-33-116-102(110)111)87(150)126-66(91(154)139-83)25-21-35-118-104(114)115)99(162)138-82(54(10)11)101(164)135-73(41-79(108)143)96(159)133-69(36-50(2)3)92(155)128-65(24-20-34-117-103(112)113)88(151)129-67(30-31-77(106)141)90(153)125-63(22-17-18-32-105)89(152)131-72(39-53(8)9)95(158)132-71(38-52(6)7)94(157)130-68(84(109)147)40-78(107)142/h26-29,43-44,50-57,63-76,82-83H,16-25,30-42,45-49,105H2,1-15H3,(H2,106,141)(H2,107,142)(H2,108,143)(H2,109,147)(H,121,163)(H,122,140)(H,123,148)(H,124,144)(H,125,153)(H,126,150)(H,127,156)(H,128,155)(H,129,151)(H,130,157)(H,131,152)(H,132,158)(H,133,159)(H,134,161)(H,135,164)(H,136,149)(H,137,160)(H,138,162)(H,139,154)(H,145,146)(H4,110,111,116)(H4,112,113,117)(H4,114,115,118)/t55-,56-,57-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O CCC(C)C1NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(C)=O)CSCc2ccc(cn2)-c2ccc(nc2)CSCC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(N)=O)C(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC1=O TXGPCJWJQDURMW-YZENXEKJSA-N . PDC_00730 High-affinity DNA binding peptide HyQ10 - Chlorambucil conjugate Investigative . 1601.716 . C72H107Cl2N25O13 592.42 1599.785724 -0.8417 112 18 22 47 "InChI=1S/C72H107Cl2N25O13/c1-94-37-43(32-54(94)65(107)86-44-33-55(95(2)38-44)66(108)87-45-34-56(96(3)39-45)67(109)88-46-35-57(97(4)40-46)68(110)92-51(14-6-8-27-76)63(105)90-49(61(78)103)15-10-28-83-71(79)80)85-62(104)50(13-5-7-26-75)91-64(106)52(16-11-29-84-72(81)82)93-69(111)58-36-48(100)41-99(58)70(112)53(22-23-59(77)101)89-60(102)17-9-12-42-18-20-47(21-19-42)98(30-24-73)31-25-74/h18-21,32-35,37-40,48-53,58,100H,5-17,22-31,36,41,75-76H2,1-4H3,(H2,77,101)(H2,78,103)(H,85,104)(H,86,107)(H,87,108)(H,88,109)(H,89,102)(H,90,105)(H,91,106)(H,92,110)(H,93,111)(H4,79,80,83)(H4,81,82,84)/t48-,49+,50+,51+,52+,53+,58+/m1/s1" Cn1cc(NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CCC(N)=O)NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cn2C)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)n(C)c2)n(C)c1 Cn1cc(NC(=O)c2cc(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C3CC(O)CN3C(=O)C(CCC(N)=O)NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cn2C)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(N)=O)n(C)c2)n(C)c1 SALWKRHUBCMOPF-SXOAGUHUSA-N . PDC_00731 High-affinity DNA binding peptide HyM10 - Chlorambucil conjugate Investigative . 1604.785 . C72H108Cl2N24O12S 549.33 1602.767631 0.6459 111 17 22 47 "InChI=1S/C72H108Cl2N24O12S/c1-93-38-44(33-55(93)65(105)85-45-34-56(94(2)39-45)66(106)86-46-35-57(95(3)40-46)67(107)87-47-36-58(96(4)41-47)68(108)91-52(15-7-9-27-76)63(103)89-50(61(77)101)16-11-28-82-71(78)79)84-62(102)51(14-6-8-26-75)90-64(104)53(17-12-29-83-72(80)81)92-69(109)59-37-49(99)42-98(59)70(110)54(23-32-111-5)88-60(100)18-10-13-43-19-21-48(22-20-43)97(30-24-73)31-25-74/h19-22,33-36,38-41,49-54,59,99H,6-18,23-32,37,42,75-76H2,1-5H3,(H2,77,101)(H,84,102)(H,85,105)(H,86,106)(H,87,107)(H,88,100)(H,89,103)(H,90,104)(H,91,108)(H,92,109)(H4,78,79,82)(H4,80,81,83)/t49-,50+,51+,52+,53+,54+,59+/m1/s1" CSCC[C@H](NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)n(C)c4)n(C)c3)n(C)c2)n(C)c1 CSCCC(NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)N1CC(O)CC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(N)=O)n(C)c4)n(C)c3)n(C)c2)n(C)c1 VHJPSBYFOYIVBG-KWYBGUKDSA-N . PDC_00732 Designed oligopeptides 1 - Telithromycin (TEL) derivative conjugate 1 Investigative . 2289.499 . C95H157N33O33 1046.37 2288.162154 -12.8191 161 28 38 64 "InChI=1S/C95H157N33O33/c1-12-62-95(8)75(47(4)72(142)45(2)38-94(7,157-11)76(48(5)73(143)49(6)87(155)159-62)160-88-74(144)61(125(9)10)32-46(3)158-88)128(93(156)161-95)30-14-13-29-126-44-50(123-124-126)33-55(77(97)145)115-63(129)43-114-85(153)60-24-19-31-127(60)86(154)59(37-71(140)141)119-67(133)42-113-81(149)54(23-18-28-109-92(104)105)122-84(152)58(36-70(138)139)118-66(132)41-112-80(148)53(22-17-27-108-91(102)103)121-83(151)57(35-69(136)137)117-65(131)40-111-79(147)52(21-16-26-107-90(100)101)120-82(150)56(34-68(134)135)116-64(130)39-110-78(146)51(96)20-15-25-106-89(98)99/h44-49,51-62,74-76,88,144H,12-43,96H2,1-11H3,(H2,97,145)(H,110,146)(H,111,147)(H,112,148)(H,113,149)(H,114,153)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,150)(H,121,151)(H,122,152)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t45-,46-,47+,48+,49-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,74-,75-,76-,88+,94-,95-/m1/s1" CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(C[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O)nn3)C(=O)O[C@]12C CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cc(CC(NC(=O)CNC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(N)=O)nn3)C(=O)OC12C ZFKBITZTTVEBED-RNYUGHESSA-N . PDC_00733 Designed oligopeptides 1 - Telithromycin (TEL) derivative conjugate 2 Investigative . 2275.472 . C94H155N33O33 1046.37 2274.146504 -13.2092 160 28 38 63 "InChI=1S/C94H155N33O33/c1-12-61-94(8)74(46(4)71(141)44(2)37-93(7,156-11)75(47(5)72(142)48(6)86(154)158-61)159-87-73(143)60(124(9)10)31-45(3)157-87)127(92(155)160-94)30-18-28-125-43-49(122-123-125)32-54(76(96)144)114-62(128)42-113-84(152)59-23-17-29-126(59)85(153)58(36-70(139)140)118-66(132)41-112-80(148)53(22-16-27-108-91(103)104)121-83(151)57(35-69(137)138)117-65(131)40-111-79(147)52(21-15-26-107-90(101)102)120-82(150)56(34-68(135)136)116-64(130)39-110-78(146)51(20-14-25-106-89(99)100)119-81(149)55(33-67(133)134)115-63(129)38-109-77(145)50(95)19-13-24-105-88(97)98/h43-48,50-61,73-75,87,143H,12-42,95H2,1-11H3,(H2,96,144)(H,109,145)(H,110,146)(H,111,147)(H,112,148)(H,113,152)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,149)(H,120,150)(H,121,151)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H4,97,98,105)(H4,99,100,106)(H4,101,102,107)(H4,103,104,108)/t44-,45-,46+,47+,48-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,73-,74-,75-,87+,93-,94-/m1/s1" CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCn3cc(C[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O)nn3)C(=O)O[C@]12C CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCn3cc(CC(NC(=O)CNC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(N)=O)nn3)C(=O)OC12C PILMCOOTMMJIMJ-OZXYIRATSA-N . PDC_00734 Designed oligopeptides 2 - Telithromycin (TEL) derivative conjugate 1 Investigative . 2008.359 . C102H138N22O21 609.13 2007.040689 2.2318 145 16 29 47 "InChI=1S/C102H138N22O21/c1-14-82-102(10)87(60(6)84(127)58(4)48-101(9,141-13)88(61(7)85(128)62(8)98(139)143-82)144-99-86(129)81(122(11)12)39-59(5)142-99)124(100(140)145-102)37-25-24-36-123-53-70(120-121-123)47-73(89(104)130)112-83(126)52-108-91(132)75(43-66-32-34-71(125)35-33-66)115-96(137)79(45-68-50-106-55-110-68)119-94(135)77(42-65-30-22-17-23-31-65)116-97(138)80(46-69-51-107-56-111-69)117-92(133)74(38-57(2)3)114-95(136)78(44-67-49-105-54-109-67)118-93(134)76(41-64-28-20-16-21-29-64)113-90(131)72(103)40-63-26-18-15-19-27-63/h15-23,26-35,49-51,53-62,72-82,86-88,99,125,129H,14,24-25,36-48,52,103H2,1-13H3,(H2,104,130)(H,105,109)(H,106,110)(H,107,111)(H,108,132)(H,112,126)(H,113,131)(H,114,136)(H,115,137)(H,116,138)(H,117,133)(H,118,134)(H,119,135)/t58-,59-,60+,61+,62-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82-,86-,87-,88-,99+,101-,102-/m1/s1" CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(C[C@H](NC(=O)CNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](N)Cc4ccccc4)C(N)=O)nn3)C(=O)O[C@]12C CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cc(CC(NC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(CC(C)C)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(Cc4ccccc4)NC(=O)C(N)Cc4ccccc4)C(N)=O)nn3)C(=O)OC12C DTUPTCYMJKYYHL-NINONEATSA-N . PDC_00735 Designed oligopeptides 2 - Telithromycin (TEL) derivative conjugate 2 Investigative . 1994.332 . C101H136N22O21 609.13 1993.025039 1.8417 144 16 29 46 "InChI=1S/C101H136N22O21/c1-14-81-101(10)86(59(6)83(126)57(4)47-100(9,140-13)87(60(7)84(127)61(8)97(138)142-81)143-98-85(128)80(121(11)12)38-58(5)141-98)123(99(139)144-101)36-24-35-122-52-69(119-120-122)46-72(88(103)129)111-82(125)51-107-90(131)74(42-65-31-33-70(124)34-32-65)114-95(136)78(44-67-49-105-54-109-67)118-93(134)76(41-64-29-22-17-23-30-64)115-96(137)79(45-68-50-106-55-110-68)116-91(132)73(37-56(2)3)113-94(135)77(43-66-48-104-53-108-66)117-92(133)75(40-63-27-20-16-21-28-63)112-89(130)71(102)39-62-25-18-15-19-26-62/h15-23,25-34,48-50,52-61,71-81,85-87,98,124,128H,14,24,35-47,51,102H2,1-13H3,(H2,103,129)(H,104,108)(H,105,109)(H,106,110)(H,107,131)(H,111,125)(H,112,130)(H,113,135)(H,114,136)(H,115,137)(H,116,132)(H,117,133)(H,118,134)/t57-,58-,59+,60+,61-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,85-,86-,87-,98+,100-,101-/m1/s1" CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCn3cc(C[C@H](NC(=O)CNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](N)Cc4ccccc4)C(N)=O)nn3)C(=O)O[C@]12C CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCn3cc(CC(NC(=O)CNC(=O)C(Cc4ccc(O)cc4)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(CC(C)C)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(Cc4ccccc4)NC(=O)C(N)Cc4ccccc4)C(N)=O)nn3)C(=O)OC12C MCMXNUWJNXUNLA-AQNQRGRCSA-N . PDC_00736 Designed oligopeptides 3 - Telithromycin (TEL) derivative conjugate 1 Investigative . 1971.425 . C91H159N25O23 723.83 1970.204066 -4.2234 139 19 32 58 "InChI=1S/C91H159N25O23/c1-14-66-91(10)77(55(6)74(123)53(4)45-90(9,135-13)78(56(7)75(124)57(8)86(133)137-66)138-87-76(125)65(113(11)12)44-54(5)136-87)116(89(134)139-91)42-24-23-41-114-51-58(111-112-114)28-25-35-68(118)101-47-69(119)102-48-70(120)103-50-72(122)115-43-27-34-64(115)84(131)109-61(31-17-21-38-94)81(128)106-59(29-15-19-36-92)79(126)105-60(30-16-20-37-93)80(127)108-63(33-26-40-99-88(97)98)82(129)107-62(32-18-22-39-95)83(130)110-73(52(2)3)85(132)104-49-71(121)100-46-67(96)117/h51-57,59-66,73,76-78,87,125H,14-50,92-95H2,1-13H3,(H2,96,117)(H,100,121)(H,101,118)(H,102,119)(H,103,120)(H,104,132)(H,105,126)(H,106,128)(H,107,129)(H,108,127)(H,109,131)(H,110,130)(H4,97,98,99)/t53-,54-,55+,56+,57-,59+,60+,61+,62+,63+,64+,65+,66-,73+,76-,77-,78-,87+,90-,91-/m1/s1" CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(N)=O)C(C)C)nn3)C(=O)O[C@]12C CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cc(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(N)=O)C(C)C)nn3)C(=O)OC12C CBDAGLGUGYSECD-JQEYCXTNSA-N . PDC_00737 Designed oligopeptides 3 - Telithromycin (TEL) derivative conjugate 2 Investigative . 1957.398 . C90H157N25O23 723.83 1956.188416 -4.6135 138 19 32 57 "InChI=1S/C90H157N25O23/c1-14-65-90(10)76(54(6)73(122)52(4)44-89(9,134-13)77(55(7)74(123)56(8)85(132)136-65)137-86-75(124)64(112(11)12)43-53(5)135-86)115(88(133)138-90)42-26-40-113-50-57(110-111-113)27-23-34-67(117)100-46-68(118)101-47-69(119)102-49-71(121)114-41-25-33-63(114)83(130)108-60(30-17-21-37-93)80(127)105-58(28-15-19-35-91)78(125)104-59(29-16-20-36-92)79(126)107-62(32-24-39-98-87(96)97)81(128)106-61(31-18-22-38-94)82(129)109-72(51(2)3)84(131)103-48-70(120)99-45-66(95)116/h50-56,58-65,72,75-77,86,124H,14-49,91-94H2,1-13H3,(H2,95,116)(H,99,120)(H,100,117)(H,101,118)(H,102,119)(H,103,131)(H,104,125)(H,105,127)(H,106,128)(H,107,126)(H,108,130)(H,109,129)(H4,96,97,98)/t52-,53-,54+,55+,56-,58+,59+,60+,61+,62+,63+,64+,65-,72+,75-,76-,77-,86+,89-,90-/m1/s1" CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCn3cc(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(N)=O)C(C)C)nn3)C(=O)O[C@]12C CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCn3cc(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(N)=O)C(C)C)nn3)C(=O)OC12C JUILXYOWHXUCBZ-UJKUIAIGSA-N . PDC_00738 Designed oligopeptides 4 - Telithromycin (TEL) derivative conjugate 1 Investigative . 1915.361 . C88H155N25O22 720.75 1914.177852 -4.7925 135 19 32 55 "InChI=1S/C88H155N25O22/c1-14-64-88(10)73(52(6)70(118)50(4)43-87(9,131-13)74(53(7)71(119)54(8)83(129)133-64)134-84-72(120)63(110(11)12)41-51(5)132-84)113(86(130)135-88)39-24-23-38-111-48-55(108-109-111)42-61(75(94)121)101-67(116)46-100-82(128)69(49(2)3)107-80(126)59(30-18-22-36-92)104-79(125)60(31-25-37-97-85(95)96)105-77(123)57(28-16-20-34-90)102-76(122)56(27-15-19-33-89)103-78(124)58(29-17-21-35-91)106-81(127)62-32-26-40-112(62)68(117)47-99-66(115)45-98-65(114)44-93/h48-54,56-64,69,72-74,84,120H,14-47,89-93H2,1-13H3,(H2,94,121)(H,98,114)(H,99,115)(H,100,128)(H,101,116)(H,102,122)(H,103,124)(H,104,125)(H,105,123)(H,106,127)(H,107,126)(H4,95,96,97)/t50-,51-,52+,53+,54-,56+,57+,58+,59+,60+,61+,62+,63+,64-,69+,72-,73-,74-,84+,87-,88-/m1/s1" CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)CNC(=O)CN)C(C)C)C(N)=O)nn3)C(=O)O[C@]12C CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cc(CC(NC(=O)CNC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)CNC(=O)CNC(=O)CN)C(C)C)C(N)=O)nn3)C(=O)OC12C IVVKLEYVKDAAMF-KHIBVJPLSA-N . PDC_00739 Designed oligopeptides 4 - Telithromycin (TEL) derivative conjugate 2 Investigative . 1901.334 . C87H153N25O22 720.75 1900.162202 -5.1826 134 19 32 54 "InChI=1S/C87H153N25O22/c1-14-63-87(10)72(51(6)69(117)49(4)42-86(9,130-13)73(52(7)70(118)53(8)82(128)132-63)133-83-71(119)62(109(11)12)40-50(5)131-83)112(85(129)134-87)39-25-37-110-47-54(107-108-110)41-60(74(93)120)100-66(115)45-99-81(127)68(48(2)3)106-79(125)58(29-18-22-35-91)103-78(124)59(30-23-36-96-84(94)95)104-76(122)56(27-16-20-33-89)101-75(121)55(26-15-19-32-88)102-77(123)57(28-17-21-34-90)105-80(126)61-31-24-38-111(61)67(116)46-98-65(114)44-97-64(113)43-92/h47-53,55-63,68,71-73,83,119H,14-46,88-92H2,1-13H3,(H2,93,120)(H,97,113)(H,98,114)(H,99,127)(H,100,115)(H,101,121)(H,102,123)(H,103,124)(H,104,122)(H,105,126)(H,106,125)(H4,94,95,96)/t49-,50-,51+,52+,53-,55+,56+,57+,58+,59+,60+,61+,62+,63-,68+,71-,72-,73-,83+,86-,87-/m1/s1" CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCn3cc(C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)CNC(=O)CN)C(C)C)C(N)=O)nn3)C(=O)O[C@]12C CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCn3cc(CC(NC(=O)CNC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)CNC(=O)CNC(=O)CN)C(C)C)C(N)=O)nn3)C(=O)OC12C AGDNMBDQCWVHAW-YPKUIQDGSA-N . PDC_00740 "GPLGVRGA - 3-(2H-[5,6]Fullereno-C60-Ih-[1,9-c]pyrrol-1(5H)-yl)pentanedioic acid conjugate" Investigative . 2479.708 . C137H131N25O22 712.86 2477.990051 7.8292 184 22 23 57 "InChI=1S/C137H131N25O22/c1-41(2)29-50(126(175)150-35-60(169)158-122(43(5)6)130(179)154-48(17-11-25-144-134(138)139)124(173)148-33-58(167)152-45(9)132(181)182)156-128(177)52-19-15-27-161(52)62(171)37-146-54(163)21-13-23-142-56(165)31-47(32-57(166)143-24-14-22-55(164)147-38-63(172)162-28-16-20-53(162)129(178)157-51(30-42(3)4)127(176)151-36-61(170)159-123(44(7)8)131(180)155-49(18-12-26-145-135(140)141)125(174)149-34-59(168)153-46(10)133(183)184)160-39-136-118-110-102-92-82-74-66-64-65-68-72-70(66)78-86-80(72)90-84-76(68)77-69(65)73-71-67(64)75(74)83-89-79(71)87-81(73)91-85(77)95-94(84)104-98(90)108-100(86)106(96(102)88(78)82)114(118)116(108)120-112(104)113-105(95)99(91)109-101(87)107-97(89)103(93(83)92)111(110)119(136)115(107)117(109)121(113)137(120,136)40-160/h41-53,122-123H,11-40H2,1-10H3,(H,142,165)(H,143,166)(H,146,163)(H,147,164)(H,148,173)(H,149,174)(H,150,175)(H,151,176)(H,152,167)(H,153,168)(H,154,179)(H,155,180)(H,156,177)(H,157,178)(H,158,169)(H,159,170)(H,181,182)(H,183,184)(H4,138,139,144)(H4,140,141,145)" CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)CCCNC(=O)CC(CC(=O)NCCCC(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C)C(=O)O)C(C)C)N1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1)C(=O)NCC(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C)C(=O)O)C(C)C CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)CCCNC(=O)CC(CC(=O)NCCCC(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C)C(=O)O)C(C)C)N1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1)C(=O)NCC(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C)C(=O)O)C(C)C QHCYXMCHCFSJLC-UHFFFAOYSA-N . PDC_00741 "XGPLGVRGA - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1063.29 . C48H78N12O13S 381.11 1062.553202 -1.47714 74 11 14 27 "InChI=1S/C48H78N12O13S/c1-25(2)20-33(57-44(67)34-15-13-19-60(34)38(64)24-52-35(61)16-11-17-49)43(66)54-23-37(63)58-39(26(3)4)45(68)56-32(42(65)53-22-36(62)55-30(8)46(69)70)14-12-18-51-47(50)59-74(71,72)41-28(6)27(5)40-31(29(41)7)21-48(9,10)73-40/h25-26,30,32-34,39H,11-24,49H2,1-10H3,(H,52,61)(H,53,65)(H,54,66)(H,55,62)(H,56,68)(H,57,67)(H,58,63)(H,69,70)(H3,50,51,59)/t30-,32-,33-,34-,39-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCN)C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CCCN)C(C)C)C(=O)NCC(=O)NC(C)C(=O)O)c(C)c2c1OC(C)(C)C2 QUFPMZAOQSCKNS-UEDDVQKASA-N . PDC_00742 "XGGX - 3-(2H-[5,6]Fullereno-C60-Ih-[1,9-c]pyrrol-1(5H)-yl)pentanedioic acid conjugate" Investigative . 1164.336 . C87H45N3O2 61.44 1163.351178 21.502 92 2 3 19 "InChI=1S/C87H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-88-26(91)19-25(20-27(92)89-21-24-16-13-12-14-17-24)90-22-86-82-74-66-56-46-38-30-28-29-32-36-34(30)42-50-44(36)54-48-40(32)41-33(29)37-35-31(28)39(38)47-53-43(35)51-45(37)55-49(41)59-58(48)68-62(54)72-64(50)70(60(66)52(42)46)78(82)80(72)84-76(68)77-69(59)63(55)73-65(51)71-61(53)67(57(47)56)75(74)83(86)79(71)81(73)85(77)87(84,86)23-90/h12-14,16-17,25H,2-11,15,18-23H2,1H3,(H,88,91)(H,89,92)" CCCCCCCCCCCCCNC(=O)CC(CC(=O)NCc1ccccc1)N1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1 CCCCCCCCCCCCCNC(=O)CC(CC(=O)NCc1ccccc1)N1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1 UJKPRCNLUPWSSD-UHFFFAOYSA-N . PDC_00743 22-mer peptide - 2-[2-oxo-2-[[4-[3-oxo-3-(2-oxo-1-azetidinyl)propyl]phenyl]amino]ethoxy] acetic acid conjugate Investigative . 3158.497 . C143H209N33O46S 1262.85 3156.475017 -9.4312 223 38 43 106 "InChI=1S/C143H209N33O46S/c1-74(2)62-98(132(210)160-93(43-49-110(146)185)127(205)159-91(41-47-108(144)183)123(201)153-71-113(149)188)165-130(208)96(55-61-223-11)163-135(213)101(65-82-22-13-12-14-23-82)167-129(207)94(44-50-111(147)186)161-139(217)106(70-121(199)200)171-137(215)103(67-84-32-39-87(182)40-33-84)168-134(212)100(64-76(5)6)173-142(220)122(77(7)177)174-131(209)90(26-17-20-58-152-114(189)72-222-73-115(190)155-85-35-28-81(29-36-85)34-52-116(191)176-60-54-117(176)192)158-138(216)104(68-119(195)196)169-125(203)89(25-16-19-57-151-79(9)179)157-128(206)95(46-53-118(193)194)162-140(218)105(69-120(197)198)170-133(211)99(63-75(3)4)172-141(219)107-27-21-59-175(107)143(221)97(45-51-112(148)187)164-136(214)102(66-83-30-37-86(181)38-31-83)166-124(202)88(24-15-18-56-150-78(8)178)156-126(204)92(154-80(10)180)42-48-109(145)184/h12-14,22-23,28-33,35-40,74-77,88-107,122,177,181-182H,15-21,24-27,34,41-73H2,1-11H3,(H2,144,183)(H2,145,184)(H2,146,185)(H2,147,186)(H2,148,187)(H2,149,188)(H,150,178)(H,151,179)(H,152,189)(H,153,201)(H,154,180)(H,155,190)(H,156,204)(H,157,206)(H,158,216)(H,159,205)(H,160,210)(H,161,217)(H,162,218)(H,163,213)(H,164,214)(H,165,208)(H,166,202)(H,167,207)(H,168,212)(H,169,203)(H,170,211)(H,171,215)(H,172,219)(H,173,220)(H,174,209)(H,193,194)(H,195,196)(H,197,198)(H,199,200)/t77-,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,122+/m1/s1" CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(N)=O CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(C)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCNC(C)=O)NC(=O)C(CCC(N)=O)NC(C)=O)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NCC(N)=O NQIBQXBGQQICEA-SMCFWDHXSA-N . PDC_00745 Transferrin receptor binding peptide short (TfR-Ps) - 6-Maleimidocaproic acid derivative linker conjugate 1 Investigative . 1534.739 . C70H107N19O20 571.05 1533.793977 -3.31 109 16 23 55 "InChI=1S/C70H107N19O20/c1-4-44(2)61(67(101)85-53(36-46-16-18-49(90)19-17-46)68(102)88-27-11-14-55(88)66(100)83-51(13-10-24-78-70(71)72)64(98)86-54(69(103)104)38-48-40-75-43-80-48)87-62(96)45(3)81-65(99)52(37-47-39-74-42-79-47)84-63(97)50(12-7-8-23-76-58(93)41-109-73)82-57(92)22-28-105-30-32-107-34-35-108-33-31-106-29-25-77-56(91)15-6-5-9-26-89-59(94)20-21-60(89)95/h16-21,39-40,42-45,50-55,61,90H,4-15,22-38,41,73H2,1-3H3,(H,74,79)(H,75,80)(H,76,93)(H,77,91)(H,81,99)(H,82,92)(H,83,100)(H,84,97)(H,85,101)(H,86,98)(H,87,96)(H,103,104)(H4,71,72,78)/t44-,45-,50-,51-,52-,53-,54-,55-,61-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)CON)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCNC(=O)CON)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O CDEQZXRUMBCPKD-QZWOYXFVSA-N . PDC_00746 Transferrin receptor binding peptide short (TfR-Ps) - 6-Maleimidocaproic acid derivative linker conjugate 2 Investigative . 1848.093 . C84H130N22O25 660.66 1846.957748 -4.7249 131 18 28 61 "InChI=1S/C84H130N22O25/c1-4-55(2)75(81(124)98-64(44-57-16-18-60(107)19-17-57)82(125)105-27-11-14-66(105)80(123)96-62(13-10-24-91-84(85)86)78(121)99-65(83(126)127)46-59-48-88-54-93-59)100-76(119)56(3)94-79(122)63(45-58-47-87-53-92-58)97-77(120)61(12-7-8-23-89-69(110)49-101-28-30-102(50-72(113)114)32-34-104(52-74(117)118)35-33-103(31-29-101)51-73(115)116)95-68(109)22-36-128-38-40-130-42-43-131-41-39-129-37-25-90-67(108)15-6-5-9-26-106-70(111)20-21-71(106)112/h16-21,47-48,53-56,61-66,75,107H,4-15,22-46,49-52H2,1-3H3,(H,87,92)(H,88,93)(H,89,110)(H,90,108)(H,94,122)(H,95,109)(H,96,123)(H,97,120)(H,98,124)(H,99,121)(H,100,119)(H,113,114)(H,115,116)(H,117,118)(H,126,127)(H4,85,86,91)/t55-,56-,61-,62-,63-,64-,65-,66-,75-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O ZHEROFXCTBBVPP-SXDAJUQCSA-N . PDC_00747 Transferrin receptor binding peptide short (TfR-Ps) - 6-Maleimidocaproic acid derivative linker conjugate 3 Investigative . 1783.156 . C85H128FN19O20Si 557.39 1781.933632 1.5726 126 15 23 58 "InChI=1S/C85H128FN19O20Si/c1-10-55(2)74(80(117)101-66(46-57-22-26-61(106)27-23-57)81(118)104-37-17-20-68(104)79(116)99-64(19-16-34-93-83(87)88)77(114)102-67(82(119)120)48-60-51-90-54-95-60)103-75(112)56(3)97-78(115)65(47-59-50-89-53-94-59)100-76(113)63(18-13-14-33-91-71(109)52-125-96-49-58-24-28-62(29-25-58)126(86,84(4,5)6)85(7,8)9)98-70(108)32-38-121-40-42-123-44-45-124-43-41-122-39-35-92-69(107)21-12-11-15-36-105-72(110)30-31-73(105)111/h22-31,49-51,53-56,63-68,74,106H,10-21,32-48,52H2,1-9H3,(H,89,94)(H,90,95)(H,91,109)(H,92,107)(H,97,115)(H,98,108)(H,99,116)(H,100,113)(H,101,117)(H,102,114)(H,103,112)(H,119,120)(H4,87,88,93)/t55-,56-,63-,64-,65-,66-,67-,68-,74-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)CON=Cc1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCNC(=O)CON=Cc1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O ZWHOEAJDISGNPL-VLGWMMJASA-N . PDC_00748 Angiopep-2 - 6-Maleimidocaproic acid derivative linker conjugate 1 Investigative . 3480.83 . C157H239N35O54 1338.15 3478.703162 -13.7756 246 39 55 131 "InChI=1S/C157H239N35O54/c1-100(194)138(186-126(201)46-61-235-63-65-237-67-69-239-71-73-241-75-77-243-79-81-245-83-84-246-82-80-244-78-76-242-74-72-240-70-68-238-66-64-236-62-51-166-125(200)31-13-6-18-52-192-131(206)42-43-132(192)207)153(231)184-118(87-104-25-11-5-12-26-104)149(227)180-117(86-103-23-9-4-10-24-103)148(226)179-115(88-105-32-36-107(196)37-33-105)141(219)170-92-127(202)169-93-128(203)173-122(99-193)152(230)174-109(29-19-49-167-156(161)162)140(218)171-94-129(204)172-110(28-15-17-48-165-130(205)95-188-53-55-189(96-135(212)213)57-59-191(98-137(216)217)60-58-190(56-54-188)97-136(214)215)142(220)175-112(30-20-50-168-157(163)164)143(221)182-119(90-123(159)198)151(229)183-120(91-124(160)199)150(228)181-116(85-102-21-7-3-8-22-102)147(225)176-111(27-14-16-47-158)146(224)187-139(101(2)195)154(232)178-114(41-45-134(210)211)144(222)177-113(40-44-133(208)209)145(223)185-121(155(233)234)89-106-34-38-108(197)39-35-106/h3-5,7-12,21-26,32-39,42-43,100-101,109-122,138-139,193-197H,6,13-20,27-31,40-41,44-99,158H2,1-2H3,(H2,159,198)(H2,160,199)(H,165,205)(H,166,200)(H,169,202)(H,170,219)(H,171,218)(H,172,204)(H,173,203)(H,174,230)(H,175,220)(H,176,225)(H,177,222)(H,178,232)(H,179,226)(H,180,227)(H,181,228)(H,182,221)(H,183,229)(H,184,231)(H,185,223)(H,186,201)(H,187,224)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,233,234)(H4,161,162,167)(H4,163,164,168)/t100-,101-,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,138+,139+/m1/s1" C[C@@H](O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O CC(O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O DLXQWYNNCXCOLI-OXKIFOTBSA-N . PDC_00749 Angiopep-2 - 6-Maleimidocaproic acid derivative linker conjugate 2 Investigative . 3304.618 . C149H223N35O50 1301.23 3302.598303 -13.842 234 39 51 119 "InChI=1S/C149H223N35O50/c1-92(186)130(178-118(193)46-61-227-63-65-229-67-69-231-71-73-233-75-76-234-74-72-232-70-68-230-66-64-228-62-51-158-117(192)31-13-6-18-52-184-123(198)42-43-124(184)199)145(223)176-110(79-96-25-11-5-12-26-96)141(219)172-109(78-95-23-9-4-10-24-95)140(218)171-107(80-97-32-36-99(188)37-33-97)133(211)162-84-119(194)161-85-120(195)165-114(91-185)144(222)166-101(29-19-49-159-148(153)154)132(210)163-86-121(196)164-102(28-15-17-48-157-122(197)87-180-53-55-181(88-127(204)205)57-59-183(90-129(208)209)60-58-182(56-54-180)89-128(206)207)134(212)167-104(30-20-50-160-149(155)156)135(213)174-111(82-115(151)190)143(221)175-112(83-116(152)191)142(220)173-108(77-94-21-7-3-8-22-94)139(217)168-103(27-14-16-47-150)138(216)179-131(93(2)187)146(224)170-106(41-45-126(202)203)136(214)169-105(40-44-125(200)201)137(215)177-113(147(225)226)81-98-34-38-100(189)39-35-98/h3-5,7-12,21-26,32-39,42-43,92-93,101-114,130-131,185-189H,6,13-20,27-31,40-41,44-91,150H2,1-2H3,(H2,151,190)(H2,152,191)(H,157,197)(H,158,192)(H,161,194)(H,162,211)(H,163,210)(H,164,196)(H,165,195)(H,166,222)(H,167,212)(H,168,217)(H,169,214)(H,170,224)(H,171,218)(H,172,219)(H,173,220)(H,174,213)(H,175,221)(H,176,223)(H,177,215)(H,178,193)(H,179,216)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,225,226)(H4,153,154,159)(H4,155,156,160)/t92-,93-,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,130+,131+/m1/s1" C[C@@H](O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O CC(O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O OFGIRKGKSKZSDB-DCPHLSFUSA-N . PDC_00750 Angiopep-2 - 6-Maleimidocaproic acid derivative linker conjugate 3 Investigative . 3216.512 . C145H215N35O48 1282.77 3214.545874 -13.8752 228 39 49 113 "InChI=1S/C145H215N35O48/c1-88(182)126(174-114(189)46-61-223-63-65-225-67-69-227-71-72-228-70-68-226-66-64-224-62-51-154-113(188)31-13-6-18-52-180-119(194)42-43-120(180)195)141(219)172-106(75-92-25-11-5-12-26-92)137(215)168-105(74-91-23-9-4-10-24-91)136(214)167-103(76-93-32-36-95(184)37-33-93)129(207)158-80-115(190)157-81-116(191)161-110(87-181)140(218)162-97(29-19-49-155-144(149)150)128(206)159-82-117(192)160-98(28-15-17-48-153-118(193)83-176-53-55-177(84-123(200)201)57-59-179(86-125(204)205)60-58-178(56-54-176)85-124(202)203)130(208)163-100(30-20-50-156-145(151)152)131(209)170-107(78-111(147)186)139(217)171-108(79-112(148)187)138(216)169-104(73-90-21-7-3-8-22-90)135(213)164-99(27-14-16-47-146)134(212)175-127(89(2)183)142(220)166-102(41-45-122(198)199)132(210)165-101(40-44-121(196)197)133(211)173-109(143(221)222)77-94-34-38-96(185)39-35-94/h3-5,7-12,21-26,32-39,42-43,88-89,97-110,126-127,181-185H,6,13-20,27-31,40-41,44-87,146H2,1-2H3,(H2,147,186)(H2,148,187)(H,153,193)(H,154,188)(H,157,190)(H,158,207)(H,159,206)(H,160,192)(H,161,191)(H,162,218)(H,163,208)(H,164,213)(H,165,210)(H,166,220)(H,167,214)(H,168,215)(H,169,216)(H,170,209)(H,171,217)(H,172,219)(H,173,211)(H,174,189)(H,175,212)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,221,222)(H4,149,150,155)(H4,151,152,156)/t88-,89-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,126+,127+/m1/s1" C[C@@H](O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O CC(O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O NFNXDVDQYZUOOY-VHCIMHAJSA-N . PDC_00751 Angiopep-2 - 6-Maleimidocaproic acid derivative linker conjugate 4 Investigative . 3128.406 . C141H207N35O46 1264.31 3126.493444 -13.9084 222 39 47 107 "InChI=1S/C141H207N35O46/c1-84(178)122(170-110(185)46-61-219-63-65-221-67-68-222-66-64-220-62-51-150-109(184)31-13-6-18-52-176-115(190)42-43-116(176)191)137(215)168-102(71-88-25-11-5-12-26-88)133(211)164-101(70-87-23-9-4-10-24-87)132(210)163-99(72-89-32-36-91(180)37-33-89)125(203)154-76-111(186)153-77-112(187)157-106(83-177)136(214)158-93(29-19-49-151-140(145)146)124(202)155-78-113(188)156-94(28-15-17-48-149-114(189)79-172-53-55-173(80-119(196)197)57-59-175(82-121(200)201)60-58-174(56-54-172)81-120(198)199)126(204)159-96(30-20-50-152-141(147)148)127(205)166-103(74-107(143)182)135(213)167-104(75-108(144)183)134(212)165-100(69-86-21-7-3-8-22-86)131(209)160-95(27-14-16-47-142)130(208)171-123(85(2)179)138(216)162-98(41-45-118(194)195)128(206)161-97(40-44-117(192)193)129(207)169-105(139(217)218)73-90-34-38-92(181)39-35-90/h3-5,7-12,21-26,32-39,42-43,84-85,93-106,122-123,177-181H,6,13-20,27-31,40-41,44-83,142H2,1-2H3,(H2,143,182)(H2,144,183)(H,149,189)(H,150,184)(H,153,186)(H,154,203)(H,155,202)(H,156,188)(H,157,187)(H,158,214)(H,159,204)(H,160,209)(H,161,206)(H,162,216)(H,163,210)(H,164,211)(H,165,212)(H,166,205)(H,167,213)(H,168,215)(H,169,207)(H,170,185)(H,171,208)(H,192,193)(H,194,195)(H,196,197)(H,198,199)(H,200,201)(H,217,218)(H4,145,146,151)(H4,147,148,152)/t84-,85-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,122+,123+/m1/s1" C[C@@H](O)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O CC(O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O XOSUEDYGBJDGKL-ULEWEKNYSA-N . PDC_00752 T7 - 6-Maleimidocaproic acid derivative linker conjugate Investigative . 1685.937 . C78H124N16O25 551.44 1684.892353 -1.8388 119 13 27 70 "InChI=1S/C78H124N16O25/c1-4-55(2)70(75(104)90-63(48-57-13-15-60(95)16-14-57)76(105)93-23-9-11-65(93)74(103)89-61(10-8-20-84-78(79)80)72(101)91-64(77(106)107)50-59-52-82-54-86-59)92-71(100)56(3)87-73(102)62(49-58-51-81-53-85-58)88-67(97)19-24-108-26-28-110-30-32-112-34-36-114-38-40-116-42-44-118-46-47-119-45-43-117-41-39-115-37-35-113-33-31-111-29-27-109-25-21-83-66(96)12-6-5-7-22-94-68(98)17-18-69(94)99/h13-18,51-56,61-65,70,95H,4-12,19-50H2,1-3H3,(H,81,85)(H,82,86)(H,83,96)(H,87,102)(H,88,97)(H,89,103)(H,90,104)(H,91,101)(H,92,100)(H,106,107)(H4,79,80,84)/t55-,56-,61-,62-,63-,64-,65-,70-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O FXRMFOCMXNGSCP-LROIDFAGSA-N . PDC_00759 Nuclear localization sequence of human NK-kappaB (NTP) - 6-Maleimidocaproic acid derivative linker conjugate Investigative . . . . . . . . . . . . . . . . PDC_00760 Penetratin - 6-Maleimidocaproic acid derivative linker conjugate Investigative . . . . . . . . . . . . . . . . PDC_00761 Transportan - 6-Maleimidocaproic acid derivative linker conjugate Investigative . . . . . . . . . . . . . . . . PDC_00762 Transferrin receptor binding peptide lo (TfR-Pl)ng - 6-Maleimidocaproic acid derivative linker conjugate Investigative . . . . . . . . . . . . . . . . PDC_00764 TAT49-57 - 6-Maleimidocaproic acid derivative linker conjugate Investigative . . . . . . . . . . . . . . . . PDC_00765 TAT - 6-Maleimidocaproic acid derivative linker conjugate Investigative . . . . . . . . . . . . . . . . PDC_00768 Transferrin receptor binding peptide short (TfR-Ps) - Fallypride derivative conjugate 1 Investigative . . . . . . . . . . . . . . . . PDC_00769 Transferrin receptor binding peptide short (TfR-Ps) - Fallypride derivative conjugate 2 Investigative . . . . . . . . . . . . . . . . PDC_00771 T7 - Fallypride derivative conjugate Investigative . . . . . . . . . . . . . . . . PDC_00779 Nuclear localization sequence of human NK-kappaB (NTP) - Fallypride derivative conjugate Investigative . . . . . . . . . . . . . . . . PDC_00780 Penetratin - Fallypride derivative conjugate Investigative . . . . . . . . . . . . . . . . PDC_00781 Transportan - Fallypride derivative conjugate Investigative . . . . . . . . . . . . . . . . PDC_00782 Transferrin receptor binding peptide lo (TfR-Pl)ng - Fallypride derivative conjugate Investigative . . . . . . . . . . . . . . . . PDC_00784 TAT - Fallypride derivative conjugate Investigative . . . . . . . . . . . . . . . . PDC_00787 Angiopep-2 - Fallypride derivative conjugate Investigative . . . . . . . . . . . . . . . . PDC_00788 Transferrin receptor binding peptide short (TfR-Ps) - Fallypride derivative conjugate 3 Investigative . . . . . . . . . . . . . . . . PDC_00789 Angiopep-2 - 6-Maleimidocaproic acid derivative linker conjugate 5 Investigative . 2881.115 . C130H186N34O41 1198.29 2879.351471 -13.4811 205 38 42 92 "InChI=1S/C130H186N34O41/c1-74(166)111(158-99(172)31-13-6-18-50-164-104(177)42-43-105(164)178)126(202)156-92(61-78-25-11-5-12-26-78)122(198)152-91(60-77-23-9-4-10-24-77)121(197)151-89(62-79-32-36-81(168)37-33-79)114(190)142-66-100(173)141-67-101(174)145-96(73-165)125(201)146-83(29-19-48-139-129(134)135)113(189)143-68-102(175)144-84(28-15-17-47-138-103(176)69-160-51-53-161(70-108(183)184)55-57-163(72-110(187)188)58-56-162(54-52-160)71-109(185)186)115(191)147-86(30-20-49-140-130(136)137)116(192)154-93(64-97(132)170)124(200)155-94(65-98(133)171)123(199)153-90(59-76-21-7-3-8-22-76)120(196)148-85(27-14-16-46-131)119(195)159-112(75(2)167)127(203)150-88(41-45-107(181)182)117(193)149-87(40-44-106(179)180)118(194)157-95(128(204)205)63-80-34-38-82(169)39-35-80/h3-5,7-12,21-26,32-39,42-43,74-75,83-96,111-112,165-169H,6,13-20,27-31,40-41,44-73,131H2,1-2H3,(H2,132,170)(H2,133,171)(H,138,176)(H,141,173)(H,142,190)(H,143,189)(H,144,175)(H,145,174)(H,146,201)(H,147,191)(H,148,196)(H,149,193)(H,150,203)(H,151,197)(H,152,198)(H,153,199)(H,154,192)(H,155,200)(H,156,202)(H,157,194)(H,158,172)(H,159,195)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,204,205)(H4,134,135,139)(H4,136,137,140)/t74-,75-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,111+,112+/m1/s1" C[C@@H](O)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O CC(O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O CSKYSCOPWRXOQY-XWFFVIOCSA-N . PDC_00790 Modified ternatin 1 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate 1 Investigative . 1095.818 . C54H91ClN8O13 264.84 1094.639413 5.5292 76 5 12 29 "InChI=1S/C54H91ClN8O13/c1-19-34(8)42(50(70)60(15)35(9)48(68)63(18)41(29-32(4)5)46(66)56-39(51(71)72)28-31(2)3)57-47(67)43(44(64)33(6)7)58-45(65)40(62(17)49(69)36(10)61(16)53(74)76-54(11,12)13)26-22-23-27-59(14)52(73)75-30-37-24-20-21-25-38(37)55/h20-21,24-25,31-36,39-44,64H,19,22-23,26-30H2,1-18H3,(H,56,66)(H,57,67)(H,58,65)(H,71,72)/t34-,35-,36-,39-,40+,41-,42+,43+,44+/m0/s1" CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(O)C(C)C)C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)O UOBMCKVKIWVCKE-UMKRUBATSA-N . PDC_00791 Modified ternatin 1 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate 2 Investigative . 1095.818 . C54H91ClN8O13 264.84 1094.639413 5.5292 76 5 12 29 "InChI=1S/C54H91ClN8O13/c1-19-34(8)42(50(70)60(15)35(9)48(68)63(18)41(29-32(4)5)46(66)56-39(51(71)72)28-31(2)3)57-47(67)43(44(64)33(6)7)58-45(65)40(62(17)49(69)36(10)61(16)53(74)76-54(11,12)13)26-22-23-27-59(14)52(73)75-30-37-24-20-21-25-38(37)55/h20-21,24-25,31-36,39-44,64H,19,22-23,26-30H2,1-18H3,(H,56,66)(H,57,67)(H,58,65)(H,71,72)/t34-,35+,36-,39+,40+,41+,42-,43-,44-/m1/s1" CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(O)C(C)C)C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)O UOBMCKVKIWVCKE-MXDODBPPSA-N . PDC_00792 Modified ternatin 2 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate Investigative . 977.686 . C49H81ClN8O10 218.31 976.5764185 4.0497 68 4 10 15 "InChI=1S/C49H81ClN8O10/c1-16-31(8)39-48(66)56(13)33(10)46(64)58(15)38(26-29(4)5)43(61)51-36(25-28(2)3)47(65)55(12)32(9)45(63)57(14)37(42(60)53-40(44(62)52-39)41(59)30(6)7)23-19-20-24-54(11)49(67)68-27-34-21-17-18-22-35(34)50/h17-18,21-22,28-33,36-41,59H,16,19-20,23-27H2,1-15H3,(H,51,61)(H,52,62)(H,53,60)/t31-,32-,33+,36+,37+,38+,39-,40-,41-/m1/s1" CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@H](CCCCN(C)C(=O)OCc2ccccc2Cl)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O CCC(C)C1NC(=O)C(C(O)C(C)C)NC(=O)C(CCCCN(C)C(=O)OCc2ccccc2Cl)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O VRCMAZRAGQEAKU-ADTUBHMFSA-N . PDC_00793 Modified ternatin 1 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate 3 Investigative . 995.701 . C49H83ClN8O11 247.33 994.5869832 3.8817 69 6 11 29 "InChI=1S/C49H83ClN8O11/c1-16-31(8)39(47(65)56(13)33(10)46(64)58(15)38(26-29(4)5)43(61)52-36(48(66)67)25-28(2)3)53-44(62)40(41(59)30(6)7)54-42(60)37(57(14)45(63)32(9)51-11)23-19-20-24-55(12)49(68)69-27-34-21-17-18-22-35(34)50/h17-18,21-22,28-33,36-41,51,59H,16,19-20,23-27H2,1-15H3,(H,52,61)(H,53,62)(H,54,60)(H,66,67)/t31-,32-,33+,36+,37+,38+,39-,40-,41-/m1/s1" CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@@H](C)NC)[C@H](O)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)NC)C(O)C(C)C)C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)O QCORKNYDYASLRL-ADTUBHMFSA-N . PDC_00794 Modified ternatin 1 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate 4 Investigative . 1109.845 . C55H93ClN8O13 253.84 1108.655063 5.6176 77 4 13 29 "InChI=1S/C55H93ClN8O13/c1-20-35(8)43(51(71)61(15)36(9)49(69)64(18)42(30-33(4)5)47(67)57-40(29-32(2)3)52(72)75-19)58-48(68)44(45(65)34(6)7)59-46(66)41(63(17)50(70)37(10)62(16)54(74)77-55(11,12)13)27-23-24-28-60(14)53(73)76-31-38-25-21-22-26-39(38)56/h21-22,25-26,32-37,40-45,65H,20,23-24,27-31H2,1-19H3,(H,57,67)(H,58,68)(H,59,66)/t35-,36+,37-,40+,41+,42+,43-,44-,45-/m1/s1" CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC CCC(C)C(NC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(O)C(C)C)C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC IZJCKYPYWCHSJZ-JBWZFOFRSA-N . PDC_00795 Tripeptide 5 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate 1 Investigative . 657.205 . C31H49ClN4O9 166.02 656.3188068 3.7474 45 3 8 15 "InChI=1S/C31H49ClN4O9/c1-19(2)25(37)24(28(40)41)33-26(38)23(36(9)27(39)20(3)35(8)30(43)45-31(4,5)6)16-12-13-17-34(7)29(42)44-18-21-14-10-11-15-22(21)32/h10-11,14-15,19-20,23-25,37H,12-13,16-18H2,1-9H3,(H,33,38)(H,40,41)/t20-,23+,24-,25-/m1/s1" CC(C)[C@@H](O)[C@@H](NC(=O)[C@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)O CC(C)C(O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)O NMUUGFLQWASOPN-HKTJVKLFSA-N . PDC_00796 Tripeptide 5 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate 2 Investigative . 685.259 . C33H53ClN4O9 155.02 684.350107 4.2259 47 2 9 16 "InChI=1S/C33H53ClN4O9/c1-11-45-30(42)26(27(39)21(2)3)35-28(40)25(38(10)29(41)22(4)37(9)32(44)47-33(5,6)7)18-14-15-19-36(8)31(43)46-20-23-16-12-13-17-24(23)34/h12-13,16-17,21-22,25-27,39H,11,14-15,18-20H2,1-10H3,(H,35,40)/t22-,25+,26-,27-/m1/s1" CCOC(=O)[C@H](NC(=O)[C@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C(C)C CCOC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(O)C(C)C AQLUYXHNFAUZNN-WWUMMRACSA-N . PDC_00798 Tripeptide 6 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate Investigative . 600.153 . C29H46ClN3O8 134.71 599.2973431 4.379 41 2 8 14 "InChI=1S/C29H46ClN3O8/c1-9-39-26(36)23(24(34)19(2)3)31-25(35)22(33(8)28(38)41-29(4,5)6)16-12-13-17-32(7)27(37)40-18-20-14-10-11-15-21(20)30/h10-11,14-15,19,22-24,34H,9,12-13,16-18H2,1-8H3,(H,31,35)/t22-,23+,24+/m0/s1" CCOC(=O)[C@H](NC(=O)[C@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)OC(C)(C)C)[C@H](O)C(C)C CCOC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)OC(C)(C)C)C(O)C(C)C QAMSQIPWVOJVIZ-RBZQAINGSA-N . PDC_00799 Modified ternatin 3 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate Investigative . 977.686 . C49H81ClN8O10 218.31 976.5764185 4.0497 68 4 10 15 "InChI=1S/C49H81ClN8O10/c1-16-31(8)39-48(66)56(13)33(10)46(64)58(15)38(26-29(4)5)43(61)51-36(25-28(2)3)47(65)55(12)32(9)45(63)57(14)37(42(60)53-40(44(62)52-39)41(59)30(6)7)23-19-20-24-54(11)49(67)68-27-34-21-17-18-22-35(34)50/h17-18,21-22,28-33,36-41,59H,16,19-20,23-27H2,1-15H3,(H,51,61)(H,52,62)(H,53,60)/t31-,32-,33-,36-,37+,38-,39+,40+,41+/m0/s1" CC[C@H](C)[C@H]1NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](CCCCN(C)C(=O)OCc2ccccc2Cl)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O CCC(C)C1NC(=O)C(C(O)C(C)C)NC(=O)C(CCCCN(C)C(=O)OCc2ccccc2Cl)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O VRCMAZRAGQEAKU-GFOONUJBSA-N . PDC_00800 Modified ternatin 4 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate Investigative . 995.701 . C49H83ClN8O11 247.33 994.5869832 3.8817 69 6 11 29 "InChI=1S/C49H83ClN8O11/c1-16-31(8)39(47(65)56(13)33(10)46(64)58(15)38(26-29(4)5)43(61)52-36(48(66)67)25-28(2)3)53-44(62)40(41(59)30(6)7)54-42(60)37(57(14)45(63)32(9)51-11)23-19-20-24-55(12)49(68)69-27-34-21-17-18-22-35(34)50/h17-18,21-22,28-33,36-41,51,59H,16,19-20,23-27H2,1-15H3,(H,52,61)(H,53,62)(H,54,60)(H,66,67)/t31-,32-,33-,36-,37+,38-,39+,40+,41+/m0/s1" CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@H](C)NC)[C@H](O)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O CCC(C)C(NC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)NC)C(O)C(C)C)C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)O QCORKNYDYASLRL-GFOONUJBSA-N . PDC_00801 Modified ternatin 5 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate Investigative . 1109.845 . C55H93ClN8O13 253.84 1108.655063 5.6176 77 4 13 29 "InChI=1S/C55H93ClN8O13/c1-20-35(8)43(51(71)61(15)36(9)49(69)64(18)42(30-33(4)5)47(67)57-40(29-32(2)3)52(72)75-19)58-48(68)44(45(65)34(6)7)59-46(66)41(63(17)50(70)37(10)62(16)54(74)77-55(11,12)13)27-23-24-28-60(14)53(73)76-31-38-25-21-22-26-39(38)56/h21-22,25-26,32-37,40-45,65H,20,23-24,27-31H2,1-19H3,(H,57,67)(H,58,68)(H,59,66)/t35-,36-,37-,40-,41+,42-,43+,44+,45+/m0/s1" CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC CCC(C)C(NC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(O)C(C)C)C(=O)N(C)C(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC IZJCKYPYWCHSJZ-ZDEQLFMRSA-N . PDC_00802 Tripeptide 5 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate 3 Investigative . 657.205 . C31H49ClN4O9 166.02 656.3188068 3.7474 45 3 8 15 "InChI=1S/C31H49ClN4O9/c1-19(2)25(37)24(28(40)41)33-26(38)23(36(9)27(39)20(3)35(8)30(43)45-31(4,5)6)16-12-13-17-34(7)29(42)44-18-21-14-10-11-15-22(21)32/h10-11,14-15,19-20,23-25,37H,12-13,16-18H2,1-9H3,(H,33,38)(H,40,41)/t20-,23+,24+,25+/m0/s1" CC(C)[C@@H](O)[C@@H](NC(=O)[C@@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)O CC(C)C(O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)O NMUUGFLQWASOPN-BPUWIUIQSA-N . PDC_00803 Tripeptide 7 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate Investigative . 685.259 . C33H53ClN4O9 155.02 684.350107 4.2259 47 2 9 16 "InChI=1S/C33H53ClN4O9/c1-11-45-30(42)26(27(39)21(2)3)35-28(40)25(38(10)29(41)22(4)37(9)32(44)47-33(5,6)7)18-14-15-19-36(8)31(43)46-20-23-16-12-13-17-24(23)34/h12-13,16-17,21-22,25-27,39H,11,14-15,18-20H2,1-10H3,(H,35,40)/t22-,25+,26+,27+/m0/s1" CCOC(=O)[C@H](NC(=O)[C@@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C(C)C CCOC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)C(C)N(C)C(=O)OC(C)(C)C)C(O)C(C)C AQLUYXHNFAUZNN-KVVRFYPFSA-N . PDC_00804 Dipeptide 11 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate Investigative . 500.036 . C24H38ClN3O6 117.2 499.2449136 2.7315 34 3 7 14 "InChI=1S/C24H38ClN3O6/c1-6-33-23(31)20(21(29)16(2)3)27-22(30)19(26-4)13-9-10-14-28(5)24(32)34-15-17-11-7-8-12-18(17)25/h7-8,11-12,16,19-21,26,29H,6,9-10,13-15H2,1-5H3,(H,27,30)/t19-,20-,21-/m1/s1" CCOC(=O)[C@H](NC(=O)[C@@H](CCCCN(C)C(=O)OCc1ccccc1Cl)NC)[C@H](O)C(C)C CCOC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)NC)C(O)C(C)C ZSYWHYQXZALTOY-NJDAHSKKSA-N . PDC_00805 Dipeptide 12 - 2-chloro-1-(N-methylcarbamate)-benzenemethanol conjugate Investigative . 600.153 . C29H46ClN3O8 134.71 599.2973431 4.379 41 2 8 14 "InChI=1S/C29H46ClN3O8/c1-9-39-26(36)23(24(34)19(2)3)31-25(35)22(33(8)28(38)41-29(4,5)6)16-12-13-17-32(7)27(37)40-18-20-14-10-11-15-21(20)30/h10-11,14-15,19,22-24,34H,9,12-13,16-18H2,1-8H3,(H,31,35)/t22-,23-,24-/m1/s1" CCOC(=O)[C@H](NC(=O)[C@@H](CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)OC(C)(C)C)[C@H](O)C(C)C CCOC(=O)C(NC(=O)C(CCCCN(C)C(=O)OCc1ccccc1Cl)N(C)C(=O)OC(C)(C)C)C(O)C(C)C QAMSQIPWVOJVIZ-WXFUMESZSA-N . PDC_00806 O-GlcNAc transferase fragment - linker-only uridine diphosphate (UDP) analogue conjugate 1 Investigative . 1173.071 . C44H74N10O23P2 494.53 1172.440352 -5.2983 79 14 22 31 "InChI=1S/C44H74N10O23P2/c1-20(2)30(47-25(8)57)40(65)52-33(24(7)56)42(67)53-14-11-12-27(53)38(63)50-31(21(3)4)39(64)48-26(37(62)51-32(23(6)55)41(66)46-22(5)36(45)61)18-73-16-9-10-17-74-78(69,70)77-79(71,72)75-19-28-34(59)35(60)43(76-28)54-15-13-29(58)49-44(54)68/h13,15,20-24,26-28,30-35,43,55-56,59-60H,9-12,14,16-19H2,1-8H3,(H2,45,61)(H,46,66)(H,47,57)(H,48,64)(H,50,63)(H,51,62)(H,52,65)(H,69,70)(H,71,72)(H,49,58,68)/t22-,23+,24+,26-,27-,28+,30-,31-,32-,33-,34+,35+,43+/m0/s1" CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](COCCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C CC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(COCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)O)C(C)C)C(C)O)C(C)C IDXHDIFQMJBIJG-UCWPZRLRSA-N . PDC_00807 O-GlcNAc transferase fragment - linker-only uridine diphosphate (UDP) analogue conjugate 2 Investigative . 1159.044 . C43H72N10O23P2 494.53 1158.424702 -5.6884 78 14 22 30 "InChI=1S/C43H72N10O23P2/c1-19(2)29(46-24(8)56)39(64)51-32(23(7)55)41(66)52-13-9-11-26(52)37(62)49-30(20(3)4)38(63)47-25(36(61)50-31(22(6)54)40(65)45-21(5)35(44)60)17-72-15-10-16-73-77(68,69)76-78(70,71)74-18-27-33(58)34(59)42(75-27)53-14-12-28(57)48-43(53)67/h12,14,19-23,25-27,29-34,42,54-55,58-59H,9-11,13,15-18H2,1-8H3,(H2,44,60)(H,45,65)(H,46,56)(H,47,63)(H,49,62)(H,50,61)(H,51,64)(H,68,69)(H,70,71)(H,48,57,67)/t21-,22+,23+,25-,26-,27+,29-,30-,31-,32-,33+,34+,42+/m0/s1" CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](COCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C CC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(COCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)O)C(C)C)C(C)O)C(C)C QZUZNPLAFHMXLF-GIXKJQNGSA-N . PDC_00808 Ephrin type-A receptor 2 (EphA2) targeting peptide 1 - Paclitaxel (PTX) derivative conjugate 1 Investigative . 2664.988 . C128H170N18O40S2 856.09 2663.126314 0.0799 188 22 44 70 "InChI=1S/C128H170N18O40S2/c1-70(2)102(140-117(169)91(66-149)139-114(166)87(60-98(156)157)135-119(171)92-38-28-53-145(92)120(172)88(59-76-43-47-82(153)48-44-76)136-109(161)72(4)131-115(167)89(64-147)137-111(163)83(129)58-75-41-45-81(152)46-42-75)121(173)146-54-29-39-93(146)118(170)133-85(50-57-188-11)112(164)132-84(49-56-187-10)113(165)138-90(65-148)116(168)134-86(122(174)175)37-23-24-51-130-97(155)40-27-36-80-63-144(143-142-80)52-25-12-13-26-55-180-99(158)67-179-68-100(159)184-105(103(77-30-17-14-18-31-77)141-110(162)78-32-19-15-20-33-78)124(177)183-94-62-128(178)108(185-123(176)79-34-21-16-22-35-79)106-126(9,95(154)61-96-127(106,69-181-96)186-74(6)151)107(160)104(182-73(5)150)101(71(94)3)125(128,7)8/h14-22,30-35,41-48,63,70,72,83-96,102-106,108,147-149,152-154,178H,12-13,23-29,36-40,49-62,64-69,129H2,1-11H3,(H,130,155)(H,131,167)(H,132,164)(H,133,170)(H,134,168)(H,135,171)(H,136,161)(H,137,163)(H,138,165)(H,139,166)(H,140,169)(H,141,162)(H,156,157)(H,174,175)/t72-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,102-,103-,104+,105+,106-,108-,126+,127-,128+/m0/s1" CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCc1cn(CCCCCCOC(=O)COCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O CSCCC(NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)NC(CO)C(=O)NC(CCCCNC(=O)CCCc1cn(CCCCCCOC(=O)COCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O RIYHTJRLFKFNBR-UHUMTRIJSA-N . PDC_00809 Ephrin type-A receptor 2 (EphA2) targeting peptide 2 - Paclitaxel (PTX) derivative conjugate Investigative . 2562.899 . C124H164N18O37S2 820.56 2561.09462 0.5201 181 22 41 65 "InChI=1S/C124H164N18O37S2/c1-67(2)98(136-112(163)87(64-144)134-114(165)90-38-28-54-142(90)117(168)88(65-145)135-110(161)84(57-72-41-45-78(148)46-42-72)131-109(160)82(50-56-181-11)128-105(156)69(4)127-108(159)81(49-55-180-10)129-111(162)86(63-143)133-113(164)89-37-27-53-141(89)116(167)85(58-73-43-47-79(149)48-44-73)132-107(158)80(125)59-95(152)153)115(166)130-83(118(169)170)36-23-24-51-126-94(151)39-26-35-77-62-140(139-138-77)52-25-15-22-40-96(154)177-101(99(74-29-16-12-17-30-74)137-106(157)75-31-18-13-19-32-75)120(172)176-91-61-124(173)104(178-119(171)76-33-20-14-21-34-76)102-122(9,92(150)60-93-123(102,66-174-93)179-71(6)147)103(155)100(175-70(5)146)97(68(91)3)121(124,7)8/h12-14,16-21,29-34,41-48,62,67,69,80-93,98-102,104,143-145,148-150,173H,15,22-28,35-40,49-61,63-66,125H2,1-11H3,(H,126,151)(H,127,159)(H,128,156)(H,129,162)(H,130,166)(H,131,160)(H,132,158)(H,133,164)(H,134,165)(H,135,161)(H,136,163)(H,137,157)(H,152,153)(H,169,170)/t69-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,98-,99-,100+,101+,102-,104-,122+,123-,124+/m0/s1" CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCCc1cn(CCCCCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O)C(C)C CSCCC(NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCCNC(=O)CCCc1cn(CCCCCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O)C(C)C MWHVIKIJVMJJLV-JCDVNYOHSA-N . PDC_00810 Ephrin type-A receptor 2 (EphA2) targeting peptide 3 - Paclitaxel (PTX) derivative conjugate Investigative . 2514.764 . C124H164N18O38 840.79 2513.145393 -0.4135 180 23 40 64 "InChI=1S/C124H164N18O38/c1-11-12-37-81(129-114(166)90-40-29-55-142(90)117(169)98(67(2)3)136-113(165)88(65-146)135-110(162)84(59-95(153)154)131-115(167)89-39-28-54-141(89)116(168)85(58-73-45-49-79(150)50-46-73)132-105(157)69(5)127-111(163)86(63-144)133-107(159)80(125)57-72-43-47-78(149)48-44-72)108(160)128-82(51-56-143)109(161)134-87(64-145)112(164)130-83(118(170)171)38-24-25-52-126-94(152)41-27-36-77-62-140(139-138-77)53-26-16-23-42-96(155)178-101(99(74-30-17-13-18-31-74)137-106(158)75-32-19-14-20-33-75)120(173)177-91-61-124(174)104(179-119(172)76-34-21-15-22-35-76)102-122(10,92(151)60-93-123(102,66-175-93)180-71(7)148)103(156)100(176-70(6)147)97(68(91)4)121(124,8)9/h13-15,17-22,30-35,43-50,62,67,69,80-93,98-102,104,143-146,149-151,174H,11-12,16,23-29,36-42,51-61,63-66,125H2,1-10H3,(H,126,152)(H,127,163)(H,128,160)(H,129,166)(H,130,164)(H,131,167)(H,132,157)(H,133,159)(H,134,161)(H,135,162)(H,136,165)(H,137,158)(H,153,154)(H,170,171)/t69-,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,98-,99-,100+,101+,102-,104-,122+,123-,124+/m0/s1" CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCc1cn(CCCCCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O CCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)NC(CCO)C(=O)NC(CO)C(=O)NC(CCCCNC(=O)CCCc1cn(CCCCCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O TXDIZCQTJZSGSI-MRDXUGOFSA-N . PDC_00811 Ephrin type-A receptor 2 (EphA2) targeting peptide 1 - Paclitaxel (PTX) derivative conjugate Investigative . 2562.899 . C124H164N18O37S2 820.56 2561.09462 0.5201 181 22 41 65 "InChI=1S/C124H164N18O37S2/c1-67(2)98(136-113(164)88(65-145)135-110(161)84(59-95(152)153)131-115(166)89-37-27-53-141(89)116(167)85(58-73-43-47-79(149)48-44-73)132-105(156)69(4)127-111(162)86(63-143)133-107(158)80(125)57-72-41-45-78(148)46-42-72)117(168)142-54-28-38-90(142)114(165)129-82(50-56-181-11)108(159)128-81(49-55-180-10)109(160)134-87(64-144)112(163)130-83(118(169)170)36-23-24-51-126-94(151)39-26-35-77-62-140(139-138-77)52-25-15-22-40-96(154)177-101(99(74-29-16-12-17-30-74)137-106(157)75-31-18-13-19-32-75)120(172)176-91-61-124(173)104(178-119(171)76-33-20-14-21-34-76)102-122(9,92(150)60-93-123(102,66-174-93)179-71(6)147)103(155)100(175-70(5)146)97(68(91)3)121(124,7)8/h12-14,16-21,29-34,41-48,62,67,69,80-93,98-102,104,143-145,148-150,173H,15,22-28,35-40,49-61,63-66,125H2,1-11H3,(H,126,151)(H,127,162)(H,128,159)(H,129,165)(H,130,163)(H,131,166)(H,132,156)(H,133,158)(H,134,160)(H,135,161)(H,136,164)(H,137,157)(H,152,153)(H,169,170)/t69-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,98-,99-,100+,101+,102-,104-,122+,123-,124+/m0/s1" CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCc1cn(CCCCCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O CSCCC(NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)NC(CO)C(=O)NC(CCCCNC(=O)CCCc1cn(CCCCCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)nn1)C(=O)O DKZXJCJHAFKDOH-JCDVNYOHSA-N . PDC_00812 Cationic antimicrobial peptides (CAMP) 1 - Porphyrin derivative conjugate Investigative . 2749.192 . C140H178N36O24 937.1 2747.381471 2.2562 200 26 29 63 "InChI=1S/C140H178N36O24/c1-7-78(6)119(136(198)175-66-24-38-107(175)127(189)164-98(57-58-110(141)178)133(195)171-62-20-36-105(171)126(188)163-97(34-19-61-153-140(148)149)132(194)176-67-25-40-109(176)135(197)174-65-23-37-106(174)128(190)167-102(70-85-73-150-75-155-85)134(196)173-64-21-35-104(173)125(187)161-95(32-17-59-151-138(144)145)121(183)168-103(137(199)200)68-76(2)3)170-124(186)99(69-79-41-47-86(177)48-42-79)166-130(192)118(77(4)5)169-129(191)108-39-22-63-172(108)131(193)96(33-18-60-152-139(146)147)162-123(185)101(72-112(143)180)165-122(184)100(71-111(142)179)160-113(181)74-154-120(182)84-45-43-83(44-46-84)117-93-55-53-91(158-93)115(81-28-13-9-14-29-81)89-51-49-87(156-89)114(80-26-11-8-12-27-80)88-50-52-90(157-88)116(82-30-15-10-16-31-82)92-54-56-94(117)159-92/h8-16,26-31,41-56,73,75-78,95-109,118-119,158-159,177H,7,17-25,32-40,57-72,74H2,1-6H3,(H2,141,178)(H2,142,179)(H2,143,180)(H,150,155)(H,154,182)(H,160,181)(H,161,187)(H,162,185)(H,163,188)(H,164,189)(H,165,184)(H,166,192)(H,167,190)(H,168,183)(H,169,191)(H,170,186)(H,199,200)(H4,144,145,151)(H4,146,147,152)(H4,148,149,153)/t78-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O ZSJPIFPYZSJIGR-IZGVIKNHSA-N . PDC_00813 Cationic antimicrobial peptides (CAMP) 2 - Porphyrin derivative conjugate Investigative . 3132.69 . C153H215N45O28 1206.55 3130.678321 -3.2056 226 40 36 90 "InChI=1S/C153H215N45O28/c1-81(2)69-110(182-120(204)75-172-129(206)86(11)176-131(208)104(43-28-64-168-150(158)159)185-141(218)115(78-199)194-142(219)116(79-200)193-134(211)107(46-31-67-171-153(164)165)187-146(223)128(87(12)201)195-121(205)77-173-130(207)93-50-48-92(49-51-93)125-101-58-56-99(179-101)123(90-37-21-15-22-38-90)97-54-52-95(177-97)122(89-35-19-14-20-36-89)96-53-55-98(178-96)124(91-39-23-16-24-40-91)100-57-59-102(125)180-100)137(214)186-108(60-61-118(155)202)135(212)192-114(72-88-33-17-13-18-34-88)147(224)198-68-32-47-117(198)143(220)197-126(84(7)8)144(221)174-76-119(203)181-103(42-27-63-167-149(156)157)136(213)196-127(85(9)10)145(222)191-113(73-94-74-166-80-175-94)140(217)184-106(45-30-66-170-152(162)163)133(210)189-112(71-83(5)6)139(216)190-111(70-82(3)4)138(215)183-105(44-29-65-169-151(160)161)132(209)188-109(148(225)226)41-25-26-62-154/h13-24,33-40,48-59,74,80-87,103-117,126-128,179-180,199-201H,25-32,41-47,60-73,75-79,154H2,1-12H3,(H2,155,202)(H,166,175)(H,172,206)(H,173,207)(H,174,221)(H,176,208)(H,181,203)(H,182,204)(H,183,215)(H,184,217)(H,185,218)(H,186,214)(H,187,223)(H,188,209)(H,189,210)(H,190,216)(H,191,222)(H,192,212)(H,193,211)(H,194,219)(H,195,205)(H,196,213)(H,197,220)(H,225,226)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)(H4,164,165,171)/t86-,87+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,126-,127-,128-/m0/s1" CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C CC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)C(C)C)C(C)C PJJPGKKHGBRJNE-VQVFQEKXSA-N . PDC_00814 Cationic antimicrobial peptides (CAMP) 3 - Porphyrin derivative conjugate Investigative . 2586.04 . C131H171N36O21+3 845.38 2584.340306 -0.0012 188 23 27 57 "InChI=1S/C131H168N36O21/c1-11-74(6)112(127(186)166-56-18-25-101(166)119(178)152-93(22-14-52-142-131(138)139)124(183)167-57-19-27-103(167)126(185)165-55-17-24-100(165)120(179)155-97(66-81-70-162(10)71-144-81)125(184)164-54-15-23-99(164)118(177)150-91(20-12-50-140-129(134)135)114(173)156-98(128(187)188)64-72(2)3)158-117(176)94(65-75-28-34-82(168)35-29-75)154-122(181)111(73(4)5)157-121(180)102-26-16-53-163(102)123(182)92(21-13-51-141-130(136)137)151-116(175)96(68-105(133)170)153-115(174)95(67-104(132)169)149-106(171)69-143-113(172)80-32-30-76(31-33-80)107-83-36-38-85(145-83)108(77-44-58-159(7)59-45-77)87-40-42-89(147-87)110(79-48-62-161(9)63-49-79)90-43-41-88(148-90)109(86-39-37-84(107)146-86)78-46-60-160(8)61-47-78/h28-49,58-63,70-74,91-103,111-112H,11-27,50-57,64-69H2,1-10H3,(H28-2,132,133,134,135,136,137,138,139,140,141,142,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,168,169,170,171,172,173,174,175,176,177,178,179,180,181,187,188)/p+3/t74-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-,111-,112-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cn(C)cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1cn(C)cn1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O MQQXMAXGSWHWEF-WRRKMIPESA-Q . PDC_00815 Cationic antimicrobial peptides (CAMP) 4 - Porphyrin derivative conjugate 1 Investigative . 3169.806 . C165H220N37O28+3 981.05 3167.691209 1.3745 230 33 35 90 "InChI=1S/C165H217N37O28/c1-17-98(9)144(196-138(209)90-171-148(212)110-53-51-106(52-54-110)139-112-55-57-114(178-112)140(107-63-73-199(13)74-64-107)116-59-61-118(180-116)142(109-67-77-201(15)78-68-109)119-62-60-117(181-119)141(115-58-56-113(139)179-115)108-65-75-200(14)76-66-108)163(227)174-88-136(207)183-121(48-32-36-70-167)151(215)190-128(83-104-43-27-21-28-44-104)156(220)188-124(79-95(3)4)154(218)191-130(85-111-91-202(16)94-175-111)157(221)194-132(92-203)161(225)177-100(11)146(210)185-122(49-33-37-71-168)152(216)186-123(50-34-38-72-169)153(217)189-126(81-102-39-23-19-24-40-102)149(213)172-87-135(206)182-120(47-31-35-69-166)150(214)176-101(12)147(211)187-129(84-105-45-29-22-30-46-105)160(224)197-143(97(7)8)162(226)173-89-137(208)184-127(82-103-41-25-20-26-42-103)159(223)198-145(99(10)18-2)164(228)193-125(80-96(5)6)155(219)192-131(86-134(170)205)158(222)195-133(93-204)165(229)230/h19-30,39-46,51-68,73-78,91,94-101,120-133,143-145,203-204H,17-18,31-38,47-50,69-72,79-90,92-93,166-169H2,1-16H3,(H25-2,170,171,172,173,174,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230)/p+3/t98-,99-,100-,101-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,143-,144-,145-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn(C)cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C CCC(C)C(NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cn(C)cn1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O)C(C)CC)C(C)C NXOAQMLPIQTQPL-XSLDCFINSA-Q . PDC_00816 Cationic antimicrobial peptides (CAMP) 4 - Porphyrin derivative conjugate 2 Investigative . 3107.71 . C164H212N34O28 980.27 3105.621032 4.8906 226 34 34 90 "InChI=1S/C164H212N34O28/c1-13-97(9)143(196-137(205)90-171-147(208)109-64-62-108(63-65-109)141-117-72-70-115(180-117)139(106-54-32-20-33-55-106)113-68-66-111(178-113)138(105-52-30-19-31-53-105)112-67-69-114(179-112)140(107-56-34-21-35-57-107)116-71-73-118(141)181-116)162(223)174-88-135(203)183-120(59-37-41-75-166)150(211)190-127(82-103-48-26-17-27-49-103)155(216)188-123(78-94(3)4)153(214)191-129(84-110-86-170-93-175-110)156(217)194-131(91-199)160(221)177-99(11)145(206)185-121(60-38-42-76-167)151(212)186-122(61-39-43-77-168)152(213)189-125(80-101-44-22-15-23-45-101)148(209)172-87-134(202)182-119(58-36-40-74-165)149(210)176-100(12)146(207)187-128(83-104-50-28-18-29-51-104)159(220)197-142(96(7)8)161(222)173-89-136(204)184-126(81-102-46-24-16-25-47-102)158(219)198-144(98(10)14-2)163(224)193-124(79-95(5)6)154(215)192-130(85-133(169)201)157(218)195-132(92-200)164(225)226/h15-35,44-57,62-73,86,93-100,119-132,142-144,180-181,199-200H,13-14,36-43,58-61,74-85,87-92,165-168H2,1-12H3,(H2,169,201)(H,170,175)(H,171,208)(H,172,209)(H,173,222)(H,174,223)(H,176,210)(H,177,221)(H,182,202)(H,183,203)(H,184,204)(H,185,206)(H,186,212)(H,187,207)(H,188,216)(H,189,213)(H,190,211)(H,191,214)(H,192,215)(H,193,224)(H,194,217)(H,195,218)(H,196,205)(H,197,220)(H,198,219)(H,225,226)/t97-,98-,99-,100-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,142-,143-,144-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C CCC(C)C(NC(=O)CNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O)C(C)CC)C(C)C ITPSZFRNRRIQJD-YCBNFGSYSA-N . PDC_00817 "Peptide 26 - 2-(carboxymethoxy)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-benzoic acid conjugate" Investigative . 3429.662 . C148H226N40O54 1578.32 3427.616807 -16.72706 242 50 51 117 "InChI=1S/C148H226N40O54/c1-16-69(11)118(185-139(232)92(50-67(7)8)175-143(236)101(62-190)183-134(227)95(54-75-60-159-64-161-75)181-146(239)119(70(12)17-2)186-140(233)93(51-68(9)10)176-144(237)102(63-191)184-147(240)120(73(15)192)187-141(234)94(53-74-21-24-77(193)25-22-74)177-138(231)99(59-111(157)202)180-135(228)96(56-108(154)199)162-112(203)45-47-160-122(215)79-52-71(13)188(72(79)14)76-23-26-78(148(241)242)103(194)55-76)145(238)172-89(35-44-117(212)213)129(222)168-88(34-43-116(210)211)132(225)182-100(61-189)142(235)171-84(30-39-107(153)198)130(223)179-98(58-110(156)201)136(229)169-83(29-38-106(152)197)126(219)164-81(27-36-104(150)195)124(217)166-85(31-40-113(204)205)127(220)163-80(20-18-19-46-149)123(216)178-97(57-109(155)200)137(230)170-86(32-41-114(206)207)128(221)165-82(28-37-105(151)196)125(218)167-87(33-42-115(208)209)131(224)174-91(49-66(5)6)133(226)173-90(121(158)214)48-65(3)4/h21-26,52,55,60,64-70,73,80-102,118-120,189-194H,16-20,27-51,53-54,56-59,61-63,149H2,1-15H3,(H2,150,195)(H2,151,196)(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,214)(H,159,161)(H,160,215)(H,162,203)(H,163,220)(H,164,219)(H,165,221)(H,166,217)(H,167,218)(H,168,222)(H,169,229)(H,170,230)(H,171,235)(H,172,238)(H,173,226)(H,174,224)(H,175,236)(H,176,237)(H,177,231)(H,178,216)(H,179,223)(H,180,228)(H,181,239)(H,182,225)(H,183,227)(H,184,240)(H,185,232)(H,186,233)(H,187,234)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,241,242)/t69-,70-,73+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,118-,119-,120-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)c1cc(C)n(-c2ccc(C(=O)O)c(O)c2)c1C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CCNC(=O)c1cc(C)n(-c2ccc(C(=O)O)c(O)c2)c1C)C(C)O)C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O JPKZJSRNTJHULX-DNSHJRPASA-N . PDC_00821 XHWKHDWKPG - L-Pyroglutamic acid conjugate Investigative . 1518.684 . C69H91N21O17S 574.09 1517.662251 -3.9968 108 20 20 43 "InChI=1S/C69H91N21O17S/c1-37(91)74-20-8-6-15-46(83-63(100)49(23-38-28-76-44-13-4-2-11-42(38)44)85-65(102)51(25-40-30-72-35-79-40)88-62(99)47-18-19-57(93)81-47)61(98)87-52(26-41-31-73-36-80-41)66(103)89-53(27-59(95)96)67(104)86-50(24-39-29-77-45-14-5-3-12-43(39)45)64(101)84-48(69(106)90-22-10-17-55(90)68(105)78-32-56(70)92)16-7-9-21-75-60(97)54(34-108)82-58(94)33-107-71/h2-5,11-14,28-31,35-36,46-55,76-77,108H,6-10,15-27,32-34,71H2,1H3,(H2,70,92)(H,72,79)(H,73,80)(H,74,91)(H,75,97)(H,78,105)(H,81,93)(H,82,94)(H,83,100)(H,84,101)(H,85,102)(H,86,104)(H,87,98)(H,88,99)(H,89,103)(H,95,96)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1" CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)[C@H](CS)NC(=O)CON)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O CC(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)C(CS)NC(=O)CON)C(=O)N1CCCC1C(=O)NCC(N)=O WKPNJCMMGYOVFH-CXLWOFLVSA-N . PDC_00822 XHWSHDWKPG - L-Pyroglutamic acid conjugate 2 Investigative . 1449.577 . C65H84N20O17S 556.43 1448.604402 -4.9687 103 19 20 39 "InChI=1S/C65H84N20O17S/c1-84(64(100)48(20-35-25-72-41-12-5-3-10-39(35)41)83-60(96)45(21-36-26-68-32-74-36)80-57(93)42-15-16-53(88)76-42)51(29-86)63(99)82-46(22-37-27-69-33-75-37)59(95)81-47(23-55(90)91)61(97)79-44(19-34-24-71-40-11-4-2-9-38(34)40)58(94)78-43(65(101)85-18-8-14-50(85)62(98)73-28-52(66)87)13-6-7-17-70-56(92)49(31-103)77-54(89)30-102-67/h2-5,9-12,24-27,32-33,42-51,71-72,86,103H,6-8,13-23,28-31,67H2,1H3,(H2,66,87)(H,68,74)(H,69,75)(H,70,92)(H,73,98)(H,76,88)(H,77,89)(H,78,94)(H,79,97)(H,80,93)(H,81,95)(H,82,99)(H,83,96)(H,90,91)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1" CN(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)[C@H](CS)NC(=O)CON)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O CN(C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)C(CS)NC(=O)CON)C(=O)N1CCCC1C(=O)NCC(N)=O CKAZAFTXQPBKJJ-RJEWGMQKSA-N . PDC_00823 XHWSHDWKPG - L-Pyroglutamic acid conjugate 1 Investigative . 1435.55 . C64H82N20O17S 565.22 1434.588752 -5.3109 102 20 20 39 "InChI=1S/C64H82N20O17S/c65-51(86)27-72-63(99)50-13-7-17-84(50)64(100)42(12-5-6-16-69-55(91)49(30-102)76-53(88)29-101-66)77-57(93)43(18-33-23-70-39-10-3-1-8-37(33)39)79-61(97)47(22-54(89)90)82-60(96)46(21-36-26-68-32-74-36)81-62(98)48(28-85)83-58(94)44(19-34-24-71-40-11-4-2-9-38(34)40)78-59(95)45(20-35-25-67-31-73-35)80-56(92)41-14-15-52(87)75-41/h1-4,8-11,23-26,31-32,41-50,70-71,85,102H,5-7,12-22,27-30,66H2,(H2,65,86)(H,67,73)(H,68,74)(H,69,91)(H,72,99)(H,75,87)(H,76,88)(H,77,93)(H,78,95)(H,79,97)(H,80,92)(H,81,98)(H,82,96)(H,83,94)(H,89,90)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1" NOCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O NOCC(=O)NC(CS)C(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NCC(N)=O YAEUQBICTDEAAR-SARDKLJWSA-N . PDC_00824 XHWKHDWKPG - N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-L-histidine conjugate Investigative . 2339.819 . C136H151N19O18 490.83 2338.148449 14.86972 173 12 25 50 "InChI=1S/C136H151N19O18/c1-89-68-70-95(71-69-89)134(93-45-20-12-21-46-93,94-47-22-13-23-48-94)142-75-43-41-64-108(128(168)153-76-44-67-116(153)127(167)139-82-117(137)157)145-123(163)110(78-92-84-155(130(170)173-133(9,10)11)115-66-39-37-62-105(92)115)147-126(166)113(81-119(159)171-131(3,4)5)150-125(165)112(80-103-86-152(88-141-103)136(99-55-30-17-31-56-99,100-57-32-18-33-58-100)101-59-34-19-35-60-101)148-120(160)106(63-40-42-74-138-90(2)156)144-122(162)109(77-91-83-154(129(169)172-132(6,7)8)114-65-38-36-61-104(91)114)146-124(164)111(149-121(161)107-72-73-118(158)143-107)79-102-85-151(87-140-102)135(96-49-24-14-25-50-96,97-51-26-15-27-52-97)98-53-28-16-29-54-98/h12-39,45-62,65-66,68-71,83-88,106-113,116,142H,40-44,63-64,67,72-82H2,1-11H3,(H2,137,157)(H,138,156)(H,139,167)(H,143,158)(H,144,162)(H,145,163)(H,146,164)(H,147,166)(H,148,160)(H,149,161)(H,150,165)/t106-,107-,108-,109-,110-,111-,112-,113-,116-/m0/s1" CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CCCCNC(c1ccccc1)(c1ccccc1)c1ccc(C)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O CC(=O)NCCCCC(NC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NC(CCCCNC(c1ccccc1)(c1ccccc1)c1ccc(C)cc1)C(=O)N1CCCC1C(=O)NCC(N)=O QEBUPRCQAKHJQF-KNYAFAPLSA-N . PDC_00825 XHWSHDWKPG - N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-L-histidine conjugate 2 Investigative . 2326.82 . C136H152N18O18 462.17 2325.1532 15.72062 172 10 25 47 "InChI=1S/C136H152N18O18/c1-89-68-70-94(71-69-89)134(92-46-23-15-24-47-92,93-48-25-16-26-49-93)141-74-44-43-64-106(127(166)152-75-45-67-114(152)124(163)138-81-116(137)155)143-120(159)107(76-90-82-153(128(167)171-132(8,9)10)112-65-41-39-62-103(90)112)144-123(162)110(80-118(157)170-131(5,6)7)146-121(160)109(79-102-85-151(88-140-102)136(98-56-33-20-34-57-98,99-58-35-21-36-59-99)100-60-37-22-38-61-100)147-125(164)115(86-169-130(2,3)4)149(14)126(165)111(77-91-83-154(129(168)172-133(11,12)13)113-66-42-40-63-104(91)113)148-122(161)108(145-119(158)105-72-73-117(156)142-105)78-101-84-150(87-139-101)135(95-50-27-17-28-51-95,96-52-29-18-30-53-96)97-54-31-19-32-55-97/h15-42,46-63,65-66,68-71,82-85,87-88,105-111,114-115,141H,43-45,64,67,72-81,86H2,1-14H3,(H2,137,155)(H,138,163)(H,142,156)(H,143,159)(H,144,162)(H,145,158)(H,146,160)(H,147,164)(H,148,161)/t105-,106-,107-,108-,109-,110-,111-,114-,115-/m0/s1" Cc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)[C@H](COC(C)(C)C)N(C)C(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)(c2ccccc2)c2ccccc2)cc1 Cc1ccc(C(NCCCCC(NC(=O)C(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)C(COC(C)(C)C)N(C)C(=O)C(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)C(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)NCC(N)=O)(c2ccccc2)c2ccccc2)cc1 CEWDNHZPBWNANR-LDKKSOETSA-N . PDC_00826 XHWSHDWKPG - N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-L-histidine conjugate 1 Investigative . 2312.793 . C135H150N18O18 470.96 2311.13755 15.37842 171 11 25 47 "InChI=1S/C135H150N18O18/c1-88-67-69-93(70-68-88)133(91-45-22-14-23-46-91,92-47-24-15-25-48-92)140-73-43-42-63-105(126(165)151-74-44-66-114(151)125(164)137-80-115(136)154)142-119(158)106(75-89-81-152(127(166)170-131(8,9)10)112-64-40-38-61-102(89)112)144-123(162)110(79-117(156)169-130(5,6)7)147-122(161)109(78-101-84-150(87-139-101)135(97-55-32-19-33-56-97,98-57-34-20-35-58-98)99-59-36-21-37-60-99)146-124(163)111(85-168-129(2,3)4)148-120(159)107(76-90-82-153(128(167)171-132(11,12)13)113-65-41-39-62-103(90)113)143-121(160)108(145-118(157)104-71-72-116(155)141-104)77-100-83-149(86-138-100)134(94-49-26-16-27-50-94,95-51-28-17-29-52-95)96-53-30-18-31-54-96/h14-41,45-62,64-65,67-70,81-84,86-87,104-111,114,140H,42-44,63,66,71-80,85H2,1-13H3,(H2,136,154)(H,137,164)(H,141,155)(H,142,158)(H,143,160)(H,144,162)(H,145,157)(H,146,163)(H,147,161)(H,148,159)/t104-,105-,106-,107-,108-,109-,110-,111-,114-/m0/s1" Cc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)(c2ccccc2)c2ccccc2)cc1 Cc1ccc(C(NCCCCC(NC(=O)C(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)C(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)C2CCC(=O)N2)C(=O)N2CCCC2C(=O)NCC(N)=O)(c2ccccc2)c2ccccc2)cc1 PSALVBUPXLUBDJ-DUOVOKOXSA-N . PDC_00827 "XRKI - Benzoic acid, 4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 749.939 . C37H51N9O6S 258.19 749.3683014 1.8917 53 7 9 22 "InChI=1S/C37H51N9O6S/c1-2-3-12-27(31(39)47)43-33(49)28(13-7-8-20-38)45-34(50)29(14-9-21-42-36(40)41)44-32(48)26-17-15-25(16-18-26)23-30-35(51)46(37(52)53-30)22-19-24-10-5-4-6-11-24/h4-6,10-11,15-18,23,27-29H,2-3,7-9,12-14,19-22,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b30-23-/t27-,28-,29-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(CCc3ccccc3)C2=O)cc1)C(N)=O MMUNUESZRWIAIV-FMYWBBCFSA-N . PDC_00828 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 5" Investigative . 770.357 . C36H48ClN9O6S 258.19 769.3136789 2.5026 53 7 9 21 "InChI=1S/C36H48ClN9O6S/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)C(N)=O XKRMYMPCOSXJLO-MYUTVYAHSA-N . PDC_00829 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 2" Investigative . 753.902 . C36H48FN9O6S 258.19 753.3432295 1.9883 53 7 9 21 "InChI=1S/C36H48FN9O6S/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1)C(N)=O IBIPUTBLDUJAAM-MYUTVYAHSA-N . PDC_00830 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 1" Investigative . 765.938 . C37H51N9O7S 267.42 765.363216 1.8578 54 7 10 22 "InChI=1S/C37H51N9O7S/c1-3-4-8-27(31(39)47)43-33(49)28(9-5-6-19-38)45-34(50)29(10-7-20-42-36(40)41)44-32(48)25-15-11-23(12-16-25)21-30-35(51)46(37(52)54-30)22-24-13-17-26(53-2)18-14-24/h11-18,21,27-29H,3-10,19-20,22,38H2,1-2H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b30-21-/t27-,28-,29-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(OC)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccc(OC)cc3)C2=O)cc1)C(N)=O NENWRGTTXVOXAT-TZBNLSNDSA-N . PDC_00831 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 749.939 . C37H51N9O6S 258.19 749.3683014 2.15762 53 7 9 21 "InChI=1S/C37H51N9O6S/c1-3-4-8-27(31(39)47)43-33(49)28(9-5-6-19-38)45-34(50)29(10-7-20-42-36(40)41)44-32(48)26-17-15-24(16-18-26)21-30-35(51)46(37(52)53-30)22-25-13-11-23(2)12-14-25/h11-18,21,27-29H,3-10,19-20,22,38H2,1-2H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b30-21-/t27-,28-,29-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1)C(N)=O XNYXTKYZDRNHDM-TZBNLSNDSA-N . PDC_00832 "XRKI - Benzoic acid, 4-[(Z)-[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 735.912 . C36H49N9O6S 258.19 735.3526513 1.8492 52 7 9 21 "InChI=1S/C36H49N9O6S/c1-2-3-12-26(30(38)46)42-32(48)27(13-7-8-19-37)44-33(49)28(14-9-20-41-35(39)40)43-31(47)25-17-15-23(16-18-25)21-29-34(50)45(36(51)52-29)22-24-10-5-4-6-11-24/h4-6,10-11,15-18,21,26-28H,2-3,7-9,12-14,19-20,22,37H2,1H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O VGTSURSLRBIKHJ-KWGJCFFGSA-N . PDC_00833 "XRKI - Benzoic acid, 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 735.912 . C36H49N9O6S 258.19 735.3526513 2.16202 52 7 9 20 "InChI=1S/C36H49N9O6S/c1-3-4-8-26(30(38)46)42-32(48)27(9-5-6-19-37)44-33(49)28(10-7-20-41-35(39)40)43-31(47)24-15-13-23(14-16-24)21-29-34(50)45(36(51)52-29)25-17-11-22(2)12-18-25/h11-18,21,26-28H,3-10,19-20,37H2,1-2H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(c3ccc(C)cc3)C2=O)cc1)C(N)=O FHGKZPQKIGPKFQ-KWGJCFFGSA-N . PDC_00834 "XRKI - Benzoic acid, 4-[(Z)-[3-[2-(acetyloxy)ethyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 1" Investigative . 731.877 . C33H49N9O8S 284.49 731.3424805 0.2121 51 7 11 22 "InChI=1S/C33H49N9O8S/c1-3-4-8-23(27(35)44)39-29(46)24(9-5-6-15-34)41-30(47)25(10-7-16-38-32(36)37)40-28(45)22-13-11-21(12-14-22)19-26-31(48)42(33(49)51-26)17-18-50-20(2)43/h11-14,19,23-25H,3-10,15-18,34H2,1-2H3,(H2,35,44)(H,39,46)(H,40,45)(H,41,47)(H4,36,37,38)/b26-19-/t23-,24-,25-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(CCOC(C)=O)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(CCOC(C)=O)C2=O)cc1)C(N)=O INBJZDZLFVBUQS-WEYAHOKMSA-N . PDC_00835 "XRKI - Benzoic acid, 4-[(Z)-[3-(2-hydroxyethyl)-2,4-dioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 689.84 . C31H47N9O7S 278.42 689.3319158 -0.3587 48 8 10 21 "InChI=1S/C31H47N9O7S/c1-2-3-7-21(25(33)42)37-27(44)22(8-4-5-14-32)39-28(45)23(9-6-15-36-30(34)35)38-26(43)20-12-10-19(11-13-20)18-24-29(46)40(16-17-41)31(47)48-24/h10-13,18,21-23,41H,2-9,14-17,32H2,1H3,(H2,33,42)(H,37,44)(H,38,43)(H,39,45)(H4,34,35,36)/b24-18-/t21-,22-,23-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(CCO)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(CCO)C2=O)cc1)C(N)=O YDDWEGMOSAZUNS-SKHVONHGSA-N . PDC_00836 "XRKI - Benzoic acid, 4-[(Z)-[4-oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 685.852 . C32H47N9O6S 258.19 685.3370012 0.835 48 7 9 21 "InChI=1S/C32H47N9O6S/c1-3-5-9-22(26(34)42)38-28(44)23(10-6-7-16-33)40-29(45)24(11-8-17-37-31(35)36)39-27(43)21-14-12-20(13-15-21)19-25-30(46)41(18-4-2)32(47)48-25/h4,12-15,19,22-24H,2-3,5-11,16-18,33H2,1H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/b25-19-/t22-,23-,24-/m0/s1" C=CCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)cc2)C1=O C=CCN1C(=O)SC(=Cc2ccc(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCC)C(N)=O)cc2)C1=O MZJQZWMVFWNJHP-JSCKMKDKSA-N . PDC_00837 "XRKI - Benzoic acid, 4-[(Z)-(3-cyclohexyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 727.933 . C35H53N9O6S 258.19 727.3839514 1.9817 51 7 9 20 "InChI=1S/C35H53N9O6S/c1-2-3-12-25(29(37)45)41-31(47)26(13-7-8-19-36)43-32(48)27(14-9-20-40-34(38)39)42-30(46)23-17-15-22(16-18-23)21-28-33(49)44(35(50)51-28)24-10-5-4-6-11-24/h15-18,21,24-27H,2-14,19-20,36H2,1H3,(H2,37,45)(H,41,47)(H,42,46)(H,43,48)(H4,38,39,40)/b28-21-/t25-,26-,27-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCCC3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(C3CCCCC3)C2=O)cc1)C(N)=O GLRPANVQMBJWSA-GWPRTIGVSA-N . PDC_00838 "XRKI - Benzoic acid, 4-[(Z)-(3-cyclopentyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 713.906 . C34H51N9O6S 258.19 713.3683014 1.5916 50 7 9 20 "InChI=1S/C34H51N9O6S/c1-2-3-11-24(28(36)44)40-30(46)25(12-6-7-18-35)42-31(47)26(13-8-19-39-33(37)38)41-29(45)22-16-14-21(15-17-22)20-27-32(48)43(34(49)50-27)23-9-4-5-10-23/h14-17,20,23-26H,2-13,18-19,35H2,1H3,(H2,36,44)(H,40,46)(H,41,45)(H,42,47)(H4,37,38,39)/b27-20-/t24-,25-,26-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(C3CCCC3)C2=O)cc1)C(N)=O TXBNYAKYHCTHIL-FUOBYSCHSA-N . PDC_00839 "XRKI - Benzoic acid, 4-[(Z)-(3-dodecyl-2,4-dioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 814.111 . C41H67N9O6S 258.19 813.4935019 4.5699 57 7 9 30 "InChI=1S/C41H67N9O6S/c1-3-5-7-8-9-10-11-12-13-16-27-50-39(55)34(57-41(50)56)28-29-21-23-30(24-22-29)36(52)48-33(20-17-26-46-40(44)45)38(54)49-32(19-14-15-25-42)37(53)47-31(35(43)51)18-6-4-2/h21-24,28,31-33H,3-20,25-27,42H2,1-2H3,(H2,43,51)(H,47,53)(H,48,52)(H,49,54)(H4,44,45,46)/b34-28-/t31-,32-,33-/m0/s1" CCCCCCCCCCCCN1C(=O)S/C(=C\c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)cc2)C1=O CCCCCCCCCCCCN1C(=O)SC(=Cc2ccc(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCC)C(N)=O)cc2)C1=O QYNZABDHMUBVEN-MRZOEVKYSA-N . PDC_00840 "XRKI - Benzoic acid, 4-[(Z)-(3-butyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate 4" Investigative . 701.895 . C33H51N9O6S 258.19 701.3683014 1.4491 49 7 9 22 "InChI=1S/C33H51N9O6S/c1-3-5-10-23(27(35)43)39-29(45)24(11-7-8-17-34)41-30(46)25(12-9-18-38-32(36)37)40-28(44)22-15-13-21(14-16-22)20-26-31(47)42(19-6-4-2)33(48)49-26/h13-16,20,23-25H,3-12,17-19,34H2,1-2H3,(H2,35,43)(H,39,45)(H,40,44)(H,41,46)(H4,36,37,38)/b26-20-/t23-,24-,25-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(CCCC)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(CCCC)C2=O)cc1)C(N)=O RKSZQXKROMDUKA-OPIGBIQLSA-N . PDC_00841 "XRKI - Benzoic acid, 4-[(Z)-[3-(1-methylethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 2" Investigative . 687.868 . C32H49N9O6S 258.19 687.3526513 1.0574 48 7 9 20 "InChI=1S/C32H49N9O6S/c1-4-5-9-22(26(34)42)38-28(44)23(10-6-7-16-33)40-29(45)24(11-8-17-37-31(35)36)39-27(43)21-14-12-20(13-15-21)18-25-30(46)41(19(2)3)32(47)48-25/h12-15,18-19,22-24H,4-11,16-17,33H2,1-3H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/b25-18-/t22-,23-,24-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(C(C)C)C2=O)cc1)C(N)=O NRGDMASYYKOLKU-AYVTVTLUSA-N . PDC_00842 "XRKI - Benzoic acid, 4-[(Z)-(4-oxo-3-propyl-2-thioxo-5-thiazolidinylidene)methyl] conjugate 2" Investigative . 687.868 . C32H49N9O6S 258.19 687.3526513 1.059 48 7 9 21 "InChI=1S/C32H49N9O6S/c1-3-5-9-22(26(34)42)38-28(44)23(10-6-7-16-33)40-29(45)24(11-8-17-37-31(35)36)39-27(43)21-14-12-20(13-15-21)19-25-30(46)41(18-4-2)32(47)48-25/h12-15,19,22-24H,3-11,16-18,33H2,1-2H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/b25-19-/t22-,23-,24-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(CCC)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(CCC)C2=O)cc1)C(N)=O BZHFQIGWUPLVSO-JSCKMKDKSA-N . PDC_00843 "XRKI - 4-[(Z)-(3-Ethyl-2,4-dioxo-5-thiazolidinylidene)methyl]benzoic acid conjugate" Investigative . 673.841 . C31H47N9O6S 258.19 673.3370012 0.6689 47 7 9 20 "InChI=1S/C31H47N9O6S/c1-3-5-9-21(25(33)41)37-27(43)22(10-6-7-16-32)39-28(44)23(11-8-17-36-30(34)35)38-26(42)20-14-12-19(13-15-20)18-24-29(45)40(4-2)31(46)47-24/h12-15,18,21-23H,3-11,16-17,32H2,1-2H3,(H2,33,41)(H,37,43)(H,38,42)(H,39,44)(H4,34,35,36)/b24-18-/t21-,22-,23-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(CC)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(CC)C2=O)cc1)C(N)=O BLHVQTZSKSYFHJ-SKHVONHGSA-N . PDC_00844 "XRKI - Benzoic acid, 4-[(Z)-(3-methyl-2,4-dioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 659.814 . C30H45N9O6S 258.19 659.3213512 0.2788 46 7 9 19 "InChI=1S/C30H45N9O6S/c1-3-4-8-20(24(32)40)36-26(42)21(9-5-6-15-31)38-27(43)22(10-7-16-35-29(33)34)37-25(41)19-13-11-18(12-14-19)17-23-28(44)39(2)30(45)46-23/h11-14,17,20-22H,3-10,15-16,31H2,1-2H3,(H2,32,40)(H,36,42)(H,37,41)(H,38,43)(H4,33,34,35)/b23-17-/t20-,21-,22-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(C)C2=O)cc1)C(N)=O NLHBZHZELGURKN-FTPPVBHVSA-N . PDC_00845 "XRKI - 4-[(Z)-(2,4-Dioxo-5-thiazolidinylidene)methyl]benzoic acid conjugate" Investigative . 645.787 . C29H43N9O6S 266.98 645.3057011 -0.0634 45 8 9 19 "InChI=1S/C29H43N9O6S/c1-2-3-7-19(23(31)39)35-25(41)20(8-4-5-14-30)37-26(42)21(9-6-15-34-28(32)33)36-24(40)18-12-10-17(11-13-18)16-22-27(43)38-29(44)45-22/h10-13,16,19-21H,2-9,14-15,30H2,1H3,(H2,31,39)(H,35,41)(H,36,40)(H,37,42)(H4,32,33,34)(H,38,43,44)/b22-16-/t19-,20-,21-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)NC2=O)cc1)C(N)=O XDBKZTGXEHEECN-MBVSDOOSSA-N . PDC_00846 XRKI - 4-[(Z)-[4-Oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]benzoic acid conjugate Investigative . 734.928 . C36H50N10O5S 253.15 734.3686357 0.8705 52 8 8 21 "InChI=1S/C36H50N10O5S/c1-2-3-12-26(30(38)47)42-32(49)27(13-7-8-19-37)44-33(50)28(14-9-20-41-35(39)40)43-31(48)25-17-15-23(16-18-25)21-29-34(51)46(36(52)45-29)22-24-10-5-4-6-11-24/h4-6,10-11,15-18,21,26-28H,2-3,7-9,12-14,19-20,22,37H2,1H3,(H2,38,47)(H,42,49)(H,43,48)(H,44,50)(H,45,52)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2NC(=S)N(Cc3ccccc3)C2=O)cc1)C(N)=O WIGXSPAUEAAHMV-KWGJCFFGSA-N . PDC_00847 XRKI - 4-[(Z)-(5-Oxo-1-phenyl-2-thioxo-4-imidazolidinylidene)methyl]benzoic acid conjugate Investigative . 720.901 . C35H48N10O5S 253.15 720.3529856 0.8749 51 8 8 20 "InChI=1S/C35H48N10O5S/c1-2-3-12-25(29(37)46)41-31(48)26(13-7-8-19-36)43-32(49)27(14-9-20-40-34(38)39)42-30(47)23-17-15-22(16-18-23)21-28-33(50)45(35(51)44-28)24-10-5-4-6-11-24/h4-6,10-11,15-18,21,25-27H,2-3,7-9,12-14,19-20,36H2,1H3,(H2,37,46)(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H4,38,39,40)/b28-21-/t25-,26-,27-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2NC(=S)N(c3ccccc3)C2=O)cc1)C(N)=O RARUMWUWVBGJRS-GWPRTIGVSA-N . PDC_00848 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 2" Investigative . 705.908 . C31H47N9O6S2 250.35 705.3090722 0.2519 48 7 10 21 "InChI=1S/C31H47N9O6S2/c1-3-4-8-21(26(33)42)38-28(44)23(9-5-6-15-32)39-27(43)22(10-7-16-36-30(34)35)37-25(41)17-24-29(45)40(31(47)48-24)18-19-11-13-20(46-2)14-12-19/h11-14,17,21-23H,3-10,15-16,18,32H2,1-2H3,(H2,33,42)(H,37,41)(H,38,44)(H,39,43)(H4,34,35,36)/b24-17-/t21-,22-,23-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C=C1SC(=S)N(Cc2ccc(OC)cc2)C1=O)C(N)=O HEOYLCWOFVIOKS-GCUOVYAMSA-N . PDC_00849 XRKI - 3-[(4-Methoxyphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidineacetic acid conjugate Investigative . 707.924 . C31H49N9O6S2 250.35 707.3247223 0.1267 48 7 10 22 "InChI=1S/C31H49N9O6S2/c1-3-4-8-21(26(33)42)38-28(44)23(9-5-6-15-32)39-27(43)22(10-7-16-36-30(34)35)37-25(41)17-24-29(45)40(31(47)48-24)18-19-11-13-20(46-2)14-12-19/h11-14,21-24H,3-10,15-18,32H2,1-2H3,(H2,33,42)(H,37,41)(H,38,44)(H,39,43)(H4,34,35,36)/t21-,22-,23-,24?/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC1SC(=S)N(Cc2ccc(OC)cc2)C1=O)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)CC1SC(=S)N(Cc2ccc(OC)cc2)C1=O)C(N)=O DPIKTBBIYLRDDB-UYRQCKRZSA-N . PDC_00850 "XRKI - (5Z)-5-[(3,4-Dimethoxyphenyl)methylene]-2-thioxo-4-thiazolidinone conjugate 2" Investigative . 826.059 . C39H55N9O7S2 259.58 825.3665871 1.8288 57 7 11 24 "InChI=1S/C39H55N9O7S2/c1-4-5-14-26(33(41)49)45-34(50)27(15-9-10-19-40)46-35(51)28(16-11-20-44-38(42)43)47-36(52)29(21-24-12-7-6-8-13-24)48-37(53)32(57-39(48)56)23-25-17-18-30(54-2)31(22-25)55-3/h6-8,12-13,17-18,22-23,26-29H,4-5,9-11,14-16,19-21,40H2,1-3H3,(H2,41,49)(H,45,50)(H,46,51)(H,47,52)(H4,42,43,44)/b32-23-/t26-,27-,28-,29-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)N1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=S)C(N)=O SVINYGSPLMUFNM-FSDRQIFMSA-N . PDC_00851 "XRKI - (5Z)-5-[(3,4-Dimethoxyphenyl)methylene]-2-thioxo-4-thiazolidinone conjugate 1" Investigative . 735.934 . C32H49N9O7S2 259.58 735.3196369 0.2175 50 7 11 22 "InChI=1S/C32H49N9O7S2/c1-4-5-9-20(27(34)43)39-29(45)22(10-6-7-14-33)40-28(44)21(11-8-15-37-31(35)36)38-26(42)18-41-30(46)25(50-32(41)49)17-19-12-13-23(47-2)24(16-19)48-3/h12-13,16-17,20-22H,4-11,14-15,18,33H2,1-3H3,(H2,34,43)(H,38,42)(H,39,45)(H,40,44)(H4,35,36,37)/b25-17-/t20-,21-,22-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)CN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=S)C(N)=O JBQJJARCLRENCO-CPTONXHFSA-N . PDC_00852 "XRKI - Benzoic acid, 3-[(Z)-(3-cyclopentyl-2,4-dioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 713.906 . C34H51N9O6S 258.19 713.3683014 1.5916 50 7 9 20 "InChI=1S/C34H51N9O6S/c1-2-3-14-24(28(36)44)40-30(46)25(15-6-7-17-35)42-31(47)26(16-9-18-39-33(37)38)41-29(45)22-11-8-10-21(19-22)20-27-32(48)43(34(49)50-27)23-12-4-5-13-23/h8,10-11,19-20,23-26H,2-7,9,12-18,35H2,1H3,(H2,36,44)(H,40,46)(H,41,45)(H,42,47)(H4,37,38,39)/b27-20-/t24-,25-,26-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)c1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1cccc(C=C2SC(=O)N(C3CCCC3)C2=O)c1)C(N)=O VFJTUPZSAKDKSX-FUOBYSCHSA-N . PDC_00853 XRKI - 3-[(Z)-(4-Oxo-2-thioxo-5-thiazolidinylidene)methyl]benzoic acid conjugate Investigative . 661.855 . C29H43N9O5S2 249.91 661.2828575 0.1015 45 8 9 19 "InChI=1S/C29H43N9O5S2/c1-2-3-10-19(23(31)39)35-25(41)20(11-4-5-13-30)37-26(42)21(12-7-14-34-28(32)33)36-24(40)18-9-6-8-17(15-18)16-22-27(43)38-29(44)45-22/h6,8-9,15-16,19-21H,2-5,7,10-14,30H2,1H3,(H2,31,39)(H,35,41)(H,36,40)(H,37,42)(H4,32,33,34)(H,38,43,44)/b22-16-/t19-,20-,21-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccc(/C=C2\SC(=S)NC2=O)c1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1cccc(C=C2SC(=S)NC2=O)c1)C(N)=O ZVIAKTONZWYSON-MBVSDOOSSA-N . PDC_00854 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 10" Investigative . 622.752 . C30H38N8O5S 229.09 622.2685873 1.1742 44 6 8 16 "InChI=1S/C30H38N8O5S/c31-15-5-4-9-22(25(32)39)36-27(41)23(10-6-16-35-29(33)34)37-26(40)21-13-11-19(12-14-21)17-24-28(42)38(30(43)44-24)18-20-7-2-1-3-8-20/h1-3,7-8,11-14,17,22-23H,4-6,9-10,15-16,18,31H2,(H2,32,39)(H,36,41)(H,37,40)(H4,33,34,35)/b24-17-/t22-,23-/m0/s1" NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O UMRKOZQUSOGWEX-MIZNEQLMSA-N . PDC_00855 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 9" Investigative . 735.912 . C36H49N9O6S 258.19 735.3526513 1.8492 52 7 9 21 "InChI=1S/C36H49N9O6S/c1-2-3-12-27(33(49)44-28(13-7-8-19-37)32(48)42-26(30(38)46)14-9-20-41-35(39)40)43-31(47)25-17-15-23(16-18-25)21-29-34(50)45(36(51)52-29)22-24-10-5-4-6-11-24/h4-6,10-11,15-18,21,26-28H,2-3,7-9,12-14,19-20,22,37H2,1H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CCCCC(NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(N)=O AISATUVYMYACBS-KWGJCFFGSA-N . PDC_00856 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 8" Investigative . 735.912 . C36H49N9O6S 258.19 735.3526513 1.8492 52 7 9 21 "InChI=1S/C36H49N9O6S/c1-2-3-12-26(30(38)46)42-32(48)28(14-9-20-41-35(39)40)44-33(49)27(13-7-8-19-37)43-31(47)25-17-15-23(16-18-25)21-29-34(50)45(36(51)52-29)22-24-10-5-4-6-11-24/h4-6,10-11,15-18,21,26-28H,2-3,7-9,12-14,19-20,22,37H2,1H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O FPPGCUBTTKLBBK-KWGJCFFGSA-N . PDC_00857 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 7" Investigative . 707.898 . C36H49N7O6S 219.81 707.3465033 2.9246 50 6 9 21 "InChI=1S/C36H49N7O6S/c1-2-3-13-27(31(39)44)40-33(46)29(15-8-10-21-38)42-34(47)28(14-7-9-20-37)41-32(45)26-18-16-24(17-19-26)22-30-35(48)43(36(49)50-30)23-25-11-5-4-6-12-25/h4-6,11-12,16-19,22,27-29H,2-3,7-10,13-15,20-21,23,37-38H2,1H3,(H2,39,44)(H,40,46)(H,41,45)(H,42,47)/b30-22-/t27-,28-,29-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O BIJDYMDUHFZNRT-WGHDKXEFSA-N . PDC_00858 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 6" Investigative . 720.897 . C36H48N8O6S 232.17 720.3417523 2.9104 51 6 8 20 "InChI=1S/C36H48N8O6S/c1-3-5-13-26(30(37)45)41-32(47)27(14-6-4-2)43-33(48)28(15-10-20-40-35(38)39)42-31(46)25-18-16-23(17-19-25)21-29-34(49)44(36(50)51-29)22-24-11-8-7-9-12-24/h7-9,11-12,16-19,21,26-28H,3-6,10,13-15,20,22H2,1-2H3,(H2,37,45)(H,41,47)(H,42,46)(H,43,48)(H4,38,39,40)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCC)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O CAEZCYVQALFDTE-KWGJCFFGSA-N . PDC_00859 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 5" Investigative . 763.926 . C36H49N11O6S 296.57 763.3587993 0.7738 54 8 9 21 "InChI=1S/C36H49N11O6S/c1-2-3-11-25(29(37)48)44-31(50)27(13-8-19-43-35(40)41)46-32(51)26(12-7-18-42-34(38)39)45-30(49)24-16-14-22(15-17-24)20-28-33(52)47(36(53)54-28)21-23-9-5-4-6-10-23/h4-6,9-10,14-17,20,25-27H,2-3,7-8,11-13,18-19,21H2,1H3,(H2,37,48)(H,44,50)(H,45,49)(H,46,51)(H4,38,39,42)(H4,40,41,43)/b28-20-/t25-,26-,27-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O GPRSICXZKYOHHU-PCILOFRHSA-N . PDC_00860 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 4" Investigative . 721.885 . C35H47N9O6S 258.19 721.3370012 1.4591 51 7 9 20 "InChI=1S/C35H47N9O6S/c1-2-3-11-25(29(37)45)41-31(47)26(12-7-18-36)43-32(48)27(13-8-19-40-34(38)39)42-30(46)24-16-14-22(15-17-24)20-28-33(49)44(35(50)51-28)21-23-9-5-4-6-10-23/h4-6,9-10,14-17,20,25-27H,2-3,7-8,11-13,18-19,21,36H2,1H3,(H2,37,45)(H,41,47)(H,42,46)(H,43,48)(H4,38,39,40)/b28-20-/t25-,26-,27-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O GKNYOJRMGRLFQB-PCILOFRHSA-N . PDC_00861 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 3" Investigative . 735.912 . C36H49N9O6S 258.19 735.3526513 1.8492 52 7 9 21 "InChI=1S/C36H49N9O6S/c1-2-3-12-26(30(38)46)42-32(48)27(13-7-8-19-37)44-33(49)28(14-9-20-41-35(39)40)43-31(47)25-17-15-23(16-18-25)21-29-34(50)45(36(51)52-29)22-24-10-5-4-6-11-24/h4-6,10-11,15-18,21,26-28H,2-3,7-9,12-14,19-20,22,37H2,1H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m1/s1" CCCC[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)C(N)=O VGTSURSLRBIKHJ-LEIHCEHMSA-N . PDC_00862 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 2" Investigative . 766.007 . C37H51N9O5S2 241.12 765.3454577 2.0566 53 7 9 22 "InChI=1S/C37H51N9O5S2/c1-2-3-12-27(31(39)47)43-33(49)28(13-7-8-20-38)45-34(50)29(14-9-21-42-36(40)41)44-32(48)26-17-15-25(16-18-26)23-30-35(51)46(37(52)53-30)22-19-24-10-5-4-6-11-24/h4-6,10-11,15-18,23,27-29H,2-3,7-9,12-14,19-22,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b30-23-/t27-,28-,29-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(CCc3ccccc3)C2=O)cc1)C(N)=O MBCIUACMJJIVEQ-FMYWBBCFSA-N . PDC_00863 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 1" Investigative . 786.425 . C36H48ClN9O5S2 241.12 785.2908353 2.6675 53 7 9 21 "InChI=1S/C36H48ClN9O5S2/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(Cl)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(Cc3ccc(Cl)cc3)C2=O)cc1)C(N)=O PDWXOSVOOVWPIF-MYUTVYAHSA-N . PDC_00864 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 3" Investigative . 769.97 . C36H48FN9O5S2 241.12 769.3203859 2.1532 53 7 9 21 "InChI=1S/C36H48FN9O5S2/c1-2-3-7-26(30(39)47)43-32(49)27(8-4-5-18-38)45-33(50)28(9-6-19-42-35(40)41)44-31(48)24-14-10-22(11-15-24)20-29-34(51)46(36(52)53-29)21-23-12-16-25(37)17-13-23/h10-17,20,26-28H,2-9,18-19,21,38H2,1H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b29-20-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1)C(N)=O GIHNWUUWLHSPCV-MYUTVYAHSA-N . PDC_00865 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 3" Investigative . 782.006 . C37H51N9O6S2 250.35 781.3403724 2.0227 54 7 10 22 "InChI=1S/C37H51N9O6S2/c1-3-4-8-27(31(39)47)43-33(49)28(9-5-6-19-38)45-34(50)29(10-7-20-42-36(40)41)44-32(48)25-15-11-23(12-16-25)21-30-35(51)46(37(53)54-30)22-24-13-17-26(52-2)18-14-24/h11-18,21,27-29H,3-10,19-20,22,38H2,1-2H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b30-21-/t27-,28-,29-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1)C(N)=O YMHFCJUACTWNJD-TZBNLSNDSA-N . PDC_00866 "XRKI - Benzaldehyde, 4-[[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 766.007 . C37H51N9O5S2 241.12 765.3454577 2.32252 53 7 9 21 "InChI=1S/C37H51N9O5S2/c1-3-4-8-27(31(39)47)43-33(49)28(9-5-6-19-38)45-34(50)29(10-7-20-42-36(40)41)44-32(48)26-17-15-24(16-18-26)21-30-35(51)46(37(52)53-30)22-25-13-11-23(2)12-14-25/h11-18,21,27-29H,3-10,19-20,22,38H2,1-2H3,(H2,39,47)(H,43,49)(H,44,48)(H,45,50)(H4,40,41,42)/b30-21-/t27-,28-,29-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1)C(N)=O LBSBVDMBQXPTAB-TZBNLSNDSA-N . PDC_00867 "XRKI - Benzaldehyde, 4-[[3-(4-chlorophenyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 2" Investigative . 751.98 . C36H49N9O5S2 241.12 751.3298077 2.0141 52 7 9 21 "InChI=1S/C36H49N9O5S2/c1-2-3-12-26(30(38)46)42-32(48)27(13-7-8-19-37)44-33(49)28(14-9-20-41-35(39)40)43-31(47)25-17-15-23(16-18-25)21-29-34(50)45(36(51)52-29)22-24-10-5-4-6-11-24/h4-6,10-11,15-18,21,26-28H,2-3,7-9,12-14,19-20,22,37H2,1H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1)C(N)=O FHTFGLYOMFIECU-KWGJCFFGSA-N . PDC_00868 "XRKI - Benzaldehyde, 4-[[3-(4-chlorophenyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 1" Investigative . 772.398 . C35H46ClN9O5S2 241.12 771.2751853 2.6719 52 7 9 20 "InChI=1S/C35H46ClN9O5S2/c1-2-3-7-25(29(38)46)42-31(48)26(8-4-5-18-37)44-32(49)27(9-6-19-41-34(39)40)43-30(47)22-12-10-21(11-13-22)20-28-33(50)45(35(51)52-28)24-16-14-23(36)15-17-24/h10-17,20,25-27H,2-9,18-19,37H2,1H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b28-20-/t25-,26-,27-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1)C(N)=O JHZWSNOBVYSRQP-PCILOFRHSA-N . PDC_00869 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 4" Investigative . 755.943 . C35H46FN9O5S2 241.12 755.3047358 2.1576 52 7 9 20 "InChI=1S/C35H46FN9O5S2/c1-2-3-7-25(29(38)46)42-31(48)26(8-4-5-18-37)44-32(49)27(9-6-19-41-34(39)40)43-30(47)22-12-10-21(11-13-22)20-28-33(50)45(35(51)52-28)24-16-14-23(36)15-17-24/h10-17,20,25-27H,2-9,18-19,37H2,1H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b28-20-/t25-,26-,27-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)cc1)C(N)=O DDKVCYNHWVXKPK-PCILOFRHSA-N . PDC_00870 "XRKI - Benzoic acid, 4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 4" Investigative . 767.979 . C36H49N9O6S2 250.35 767.3247223 2.0271 53 7 10 21 "InChI=1S/C36H49N9O6S2/c1-3-4-8-26(30(38)46)42-32(48)27(9-5-6-19-37)44-33(49)28(10-7-20-41-35(39)40)43-31(47)23-13-11-22(12-14-23)21-29-34(50)45(36(52)53-29)24-15-17-25(51-2)18-16-24/h11-18,21,26-28H,3-10,19-20,37H2,1-2H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(c3ccc(OC)cc3)C2=O)cc1)C(N)=O ZCGOISVPZRONPW-KWGJCFFGSA-N . PDC_00871 "XRKI - 4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid conjugate 1" Investigative . 751.98 . C36H49N9O5S2 241.12 751.3298077 2.32692 52 7 9 20 "InChI=1S/C36H49N9O5S2/c1-3-4-8-26(30(38)46)42-32(48)27(9-5-6-19-37)44-33(49)28(10-7-20-41-35(39)40)43-31(47)24-15-13-23(14-16-24)21-29-34(50)45(36(51)52-29)25-17-11-22(2)12-18-25/h11-18,21,26-28H,3-10,19-20,37H2,1-2H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b29-21-/t26-,27-,28-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(c3ccc(C)cc3)C2=O)cc1)C(N)=O RUWNPNMXQACZGR-KWGJCFFGSA-N . PDC_00872 "XRKI - Benzaldehyde, 4-[(4-oxo-3-phenyl-2-thioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 737.953 . C35H47N9O5S2 241.12 737.3141576 2.0185 51 7 9 20 "InChI=1S/C35H47N9O5S2/c1-2-3-12-25(29(37)45)41-31(47)26(13-7-8-19-36)43-32(48)27(14-9-20-40-34(38)39)42-30(46)23-17-15-22(16-18-23)21-28-33(49)44(35(50)51-28)24-10-5-4-6-11-24/h4-6,10-11,15-18,21,25-27H,2-3,7-9,12-14,19-20,36H2,1H3,(H2,37,45)(H,41,47)(H,42,46)(H,43,48)(H4,38,39,40)/b28-21-/t25-,26-,27-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1)C(N)=O OJPUUCLHIWNQPY-GWPRTIGVSA-N . PDC_00873 "XRKI - Benzoic acid, 4-[(Z)-[3-[2-(acetyloxy)ethyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 2" Investigative . 747.945 . C33H49N9O7S2 267.42 747.3196369 0.377 51 7 11 22 "InChI=1S/C33H49N9O7S2/c1-3-4-8-23(27(35)44)39-29(46)24(9-5-6-15-34)41-30(47)25(10-7-16-38-32(36)37)40-28(45)22-13-11-21(12-14-22)19-26-31(48)42(33(50)51-26)17-18-49-20(2)43/h11-14,19,23-25H,3-10,15-18,34H2,1-2H3,(H2,35,44)(H,39,46)(H,40,45)(H,41,47)(H4,36,37,38)/b26-19-/t23-,24-,25-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(CCOC(C)=O)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(CCOC(C)=O)C2=O)cc1)C(N)=O DJIJVWBCVOFFGI-WEYAHOKMSA-N . PDC_00874 "XRKI - Benzoic acid, 4-[(Z)-[3-(2-hydroxyethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 705.908 . C31H47N9O6S2 261.35 705.3090722 -0.1938 48 8 10 21 "InChI=1S/C31H47N9O6S2/c1-2-3-7-21(25(33)42)37-27(44)22(8-4-5-14-32)39-28(45)23(9-6-15-36-30(34)35)38-26(43)20-12-10-19(11-13-20)18-24-29(46)40(16-17-41)31(47)48-24/h10-13,18,21-23,41H,2-9,14-17,32H2,1H3,(H2,33,42)(H,37,44)(H,38,43)(H,39,45)(H4,34,35,36)/b24-18-/t21-,22-,23-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(CCO)C2=O)cc1)C(N)=O CCAUEIJMTQLNTO-SKHVONHGSA-N . PDC_00875 XRKI - 4-[[4-Oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene]methyl]benzaldehyde conjugate Investigative . 701.92 . C32H47N9O5S2 241.12 701.3141576 0.9999 48 7 9 21 "InChI=1S/C32H47N9O5S2/c1-3-5-9-22(26(34)42)38-28(44)23(10-6-7-16-33)40-29(45)24(11-8-17-37-31(35)36)39-27(43)21-14-12-20(13-15-21)19-25-30(46)41(18-4-2)32(47)48-25/h4,12-15,19,22-24H,2-3,5-11,16-18,33H2,1H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/b25-19-/t22-,23-,24-/m0/s1" C=CCN1C(=O)/C(=C/c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)cc2)SC1=S C=CCN1C(=O)C(=Cc2ccc(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCC)C(N)=O)cc2)SC1=S FPZSUKNHKMOZSC-JSCKMKDKSA-N . PDC_00876 "XRKI - 3-Thiazolidineacetic acid, α-butyl-5-[(4-carboxyphenyl)methylene]-4-oxo-2-thioxo-, 3-methyl ester, (5Z) conjugate" Investigative . 790.026 . C36H55N9O7S2 267.42 789.3665871 1.5457 54 7 11 24 "InChI=1S/C36H55N9O7S2/c1-4-6-11-24(29(38)46)42-31(48)25(12-8-9-19-37)44-32(49)26(13-10-20-41-35(39)40)43-30(47)23-17-15-22(16-18-23)21-28-33(50)45(36(53)54-28)27(14-7-5-2)34(51)52-3/h15-18,21,24-27H,4-14,19-20,37H2,1-3H3,(H2,38,46)(H,42,48)(H,43,47)(H,44,49)(H4,39,40,41)/b28-21-/t24-,25-,26-,27?/m0/s1" CCCCC(C(=O)OC)N1C(=O)/C(=C/c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)cc2)SC1=S CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(C(CCCC)C(=O)OC)C2=O)cc1)C(N)=O HYBDXKHONAMNDA-SHIZBUJCSA-N . PDC_00877 "XRKI - Benzoic acid, 4-[(Z)-[4-oxo-3-[(tetrahydro-2-furanyl)methyl]-2-thioxo-5-thiazolidinylidene]methyl] conjugate" Investigative . 745.973 . C34H51N9O6S2 250.35 745.3403724 0.9929 51 7 10 21 "InChI=1S/C34H51N9O6S2/c1-2-3-9-24(28(36)44)40-30(46)25(10-4-5-16-35)42-31(47)26(11-6-17-39-33(37)38)41-29(45)22-14-12-21(13-15-22)19-27-32(48)43(34(50)51-27)20-23-8-7-18-49-23/h12-15,19,23-26H,2-11,16-18,20,35H2,1H3,(H2,36,44)(H,40,46)(H,41,45)(H,42,47)(H4,37,38,39)/b27-19-/t23?,24-,25-,26-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(CC3CCCO3)C2=O)cc1)C(N)=O QXPJASAPMOEYJO-KQYSPHJFSA-N . PDC_00878 "XRKI - Benzaldehyde, 4-[(3-cyclohexyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 744.001 . C35H53N9O5S2 241.12 743.3611078 2.1466 51 7 9 20 "InChI=1S/C35H53N9O5S2/c1-2-3-12-25(29(37)45)41-31(47)26(13-7-8-19-36)43-32(48)27(14-9-20-40-34(38)39)42-30(46)23-17-15-22(16-18-23)21-28-33(49)44(35(50)51-28)24-10-5-4-6-11-24/h15-18,21,24-27H,2-14,19-20,36H2,1H3,(H2,37,45)(H,41,47)(H,42,46)(H,43,48)(H4,38,39,40)/b28-21-/t25-,26-,27-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(C3CCCCC3)C2=O)cc1)C(N)=O UNBVPCXNAKFXDA-GWPRTIGVSA-N . PDC_00879 "XRKI - Benzaldehyde, 4-[(3-cyclopentyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 729.974 . C34H51N9O5S2 241.12 729.3454577 1.7565 50 7 9 20 "InChI=1S/C34H51N9O5S2/c1-2-3-11-24(28(36)44)40-30(46)25(12-6-7-18-35)42-31(47)26(13-8-19-39-33(37)38)41-29(45)22-16-14-21(15-17-22)20-27-32(48)43(34(49)50-27)23-9-4-5-10-23/h14-17,20,23-26H,2-13,18-19,35H2,1H3,(H2,36,44)(H,40,46)(H,41,45)(H,42,47)(H4,37,38,39)/b27-20-/t24-,25-,26-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(C3CCCC3)C2=O)cc1)C(N)=O RDFLYCTZTSEKAK-FUOBYSCHSA-N . PDC_00880 "XRKI - Benzoic acid, 4-[(Z)-(3-butyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate 3" Investigative . 717.963 . C33H51N9O5S2 241.12 717.3454577 1.614 49 7 9 22 "InChI=1S/C33H51N9O5S2/c1-3-5-10-23(27(35)43)39-29(45)24(11-7-8-17-34)41-30(46)25(12-9-18-38-32(36)37)40-28(44)22-15-13-21(14-16-22)20-26-31(47)42(19-6-4-2)33(48)49-26/h13-16,20,23-25H,3-12,17-19,34H2,1-2H3,(H2,35,43)(H,39,45)(H,40,44)(H,41,46)(H4,36,37,38)/b26-20-/t23-,24-,25-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(CCCC)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(CCCC)C2=O)cc1)C(N)=O IYNRFFXZCIBVIZ-OPIGBIQLSA-N . PDC_00881 "XRKI - Benzoic acid, 4-[(Z)-[3-(1-methylethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl] conjugate 1" Investigative . 703.936 . C32H49N9O5S2 241.12 703.3298077 1.2223 48 7 9 20 "InChI=1S/C32H49N9O5S2/c1-4-5-9-22(26(34)42)38-28(44)23(10-6-7-16-33)40-29(45)24(11-8-17-37-31(35)36)39-27(43)21-14-12-20(13-15-21)18-25-30(46)41(19(2)3)32(47)48-25/h12-15,18-19,22-24H,4-11,16-17,33H2,1-3H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/b25-18-/t22-,23-,24-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(C(C)C)C2=O)cc1)C(N)=O RSWNNAAASFFTLA-AYVTVTLUSA-N . PDC_00882 "XRKI - Benzoic acid, 4-[(Z)-(4-oxo-3-propyl-2-thioxo-5-thiazolidinylidene)methyl] conjugate 1" Investigative . 703.936 . C32H49N9O5S2 241.12 703.3298077 1.2239 48 7 9 21 "InChI=1S/C32H49N9O5S2/c1-3-5-9-22(26(34)42)38-28(44)23(10-6-7-16-33)40-29(45)24(11-8-17-37-31(35)36)39-27(43)21-14-12-20(13-15-21)19-25-30(46)41(18-4-2)32(47)48-25/h12-15,19,22-24H,3-11,16-18,33H2,1-2H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/b25-19-/t22-,23-,24-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(CCC)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(CCC)C2=O)cc1)C(N)=O UPXRYPLFXCJYCA-JSCKMKDKSA-N . PDC_00883 "XRKI - Benzoic acid, 4-[(Z)-(3-cyclopropyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 701.92 . C32H47N9O5S2 241.12 701.3141576 0.9763 48 7 9 20 "InChI=1S/C32H47N9O5S2/c1-2-3-7-22(26(34)42)38-28(44)23(8-4-5-16-33)40-29(45)24(9-6-17-37-31(35)36)39-27(43)20-12-10-19(11-13-20)18-25-30(46)41(21-14-15-21)32(47)48-25/h10-13,18,21-24H,2-9,14-17,33H2,1H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/b25-18-/t22-,23-,24-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(C3CC3)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(C3CC3)C2=O)cc1)C(N)=O NNQZZSOFFDQGHA-AYVTVTLUSA-N . PDC_00884 "XRKI - Benzaldehyde, 4-[(Z)-(3-ethyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 689.909 . C31H47N9O5S2 241.12 689.3141576 0.8338 47 7 9 20 "InChI=1S/C31H47N9O5S2/c1-3-5-9-21(25(33)41)37-27(43)22(10-6-7-16-32)39-28(44)23(11-8-17-36-30(34)35)38-26(42)20-14-12-19(13-15-20)18-24-29(45)40(4-2)31(46)47-24/h12-15,18,21-23H,3-11,16-17,32H2,1-2H3,(H2,33,41)(H,37,43)(H,38,42)(H,39,44)(H4,34,35,36)/b24-18-/t21-,22-,23-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(CC)C2=O)cc1)C(N)=O VRUIUJJVEMWSDM-SKHVONHGSA-N . PDC_00885 XRKI - 4-[(3-Methyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]benzaldehyde conjugate Investigative . 675.882 . C30H45N9O5S2 241.12 675.2985075 0.4437 46 7 9 19 "InChI=1S/C30H45N9O5S2/c1-3-4-8-20(24(32)40)36-26(42)21(9-5-6-15-31)38-27(43)22(10-7-16-35-29(33)34)37-25(41)19-13-11-18(12-14-19)17-23-28(44)39(2)30(45)46-23/h11-14,17,20-22H,3-10,15-16,31H2,1-2H3,(H2,32,40)(H,36,42)(H,37,41)(H,38,43)(H4,33,34,35)/b23-17-/t20-,21-,22-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1)C(N)=O SUGJCAJBEVTVAR-FTPPVBHVSA-N . PDC_00886 "XRKI - Benzaldehyde, 4-[(Z)-(4-oxo-2-thioxo-5-thiazolidinylidene)methyl] conjugate" Investigative . 661.855 . C29H43N9O5S2 249.91 661.2828575 0.1015 45 8 9 19 "InChI=1S/C29H43N9O5S2/c1-2-3-7-19(23(31)39)35-25(41)20(8-4-5-14-30)37-26(42)21(9-6-15-34-28(32)33)36-24(40)18-12-10-17(11-13-18)16-22-27(43)38-29(44)45-22/h10-13,16,19-21H,2-9,14-15,30H2,1H3,(H2,31,39)(H,35,41)(H,36,40)(H,37,42)(H4,32,33,34)(H,38,43,44)/b22-16-/t19-,20-,21-/m0/s1" CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1)C(N)=O CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)NC2=O)cc1)C(N)=O YLOATFZILXAHOV-MBVSDOOSSA-N . PDC_00887 Bombesin (BBN) fragment - 6-Heptynoic acid conjugate Investigative . 2034.5 . C115H136N14O18S 434.14 2032.987775 12.5375 148 12 21 55 "InChI=1S/C115H136N14O18S/c1-12-14-16-35-55-98(130)116-64-65-144-66-67-145-75-101(133)121-93(69-79-56-58-88(59-57-79)146-112(6,7)8)106(137)122-91(60-61-100(132)127-114(81-39-23-17-24-40-81,82-41-25-18-26-42-82)83-43-27-19-28-44-83)104(135)124-94(70-80-73-129(111(143)147-113(9,10)11)97-54-37-36-52-90(80)97)105(136)119-78(5)103(134)126-102(77(3)4)109(140)117-63-62-99(131)120-95(107(138)125-96(72-89-51-38-68-148-89)108(139)123-92(110(141)142)53-15-13-2)71-87-74-128(76-118-87)115(84-45-29-20-30-46-84,85-47-31-21-32-48-85)86-49-33-22-34-50-86/h1,17-34,36-52,54,56-59,68,73-74,76-78,91-96,102H,13-16,35,53,55,60-67,69-72,75H2,2-11H3,(H,116,130)(H,117,140)(H,119,136)(H,120,131)(H,121,133)(H,122,137)(H,123,139)(H,124,135)(H,125,138)(H,126,134)(H,127,132)(H,141,142)/t78-,91-,92-,93+,94-,95-,96-,102-/m0/s1" C#CCCCCC(=O)NCCOCCOCC(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CCCC)C(=O)O)C(C)C C#CCCCCC(=O)NCCOCCOCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCCC(=O)NC(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NC(Cc1cccs1)C(=O)NC(CCCC)C(=O)O)C(C)C JDOOSWGATOWEBS-RHSYBVFYSA-N . PDC_00888 Bombesin - 6-Heptynoic acid conjugate Investigative . . . . . . . . . . . . . . . . PDC_00890 YVG - 6-Heptynoic acid conjugate Investigative . . . . . . . . . . . . . . . . PDC_00891 "XRGD - L-Ornithine, N5-[[[(2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl] conjugate" Investigative . 762.927 . C36H54N6O10S 244.68 762.3622129 1.79436 53 6 10 18 "InChI=1S/C36H54N6O10S/c1-10-11-12-13-16-27(43)40-25(32(46)39-20-28(44)41-26(33(47)48)18-29(45)51-35(5,6)7)15-14-17-38-34(37)42-53(49,50)31-22(3)21(2)30-24(23(31)4)19-36(8,9)52-30/h1,25-26H,11-20H2,2-9H3,(H,39,46)(H,40,43)(H,41,44)(H,47,48)(H3,37,38,42)/t25-,26-/m0/s1" C#CCCCCC(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O C#CCCCCC(=O)NC(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)O WYGLUMVQNGJRFD-UIOOFZCWSA-N . PDC_00893 GFLG - 3-Maleimidopropionic acid conjugate Investigative . 543.577 . C26H33N5O8 191.08 543.232913 -1.1231 39 5 7 15 "InChI=1S/C26H33N5O8/c1-16(2)12-18(25(38)28-15-24(36)37)30-26(39)19(13-17-6-4-3-5-7-17)29-21(33)14-27-20(32)10-11-31-22(34)8-9-23(31)35/h3-9,16,18-19H,10-15H2,1-2H3,(H,27,32)(H,28,38)(H,29,33)(H,30,39)(H,36,37)/t18-,19-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)O CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)O IQUCPPQTLGEQEK-OALUTQOASA-N . PDC_00894 TAT-analogue 1 - Doxorubicin conjugate Investigative . 2932.333 . C128H199N43O35S 1320.46 2930.483446 -15.0528 207 39 44 88 "InChI=1S/C128H199N43O35S/c1-63(2)52-80(107(188)153-60-94(180)157-79-54-96(205-64(3)101(79)182)206-86-57-128(203,88(174)61-172)56-68-98(86)105(186)100-99(103(68)184)102(183)67-24-13-35-85(204-5)97(67)104(100)185)168-117(198)81(53-66-22-7-6-8-23-66)158-92(178)58-152-91(177)40-51-171-95(181)55-87(121(171)202)207-62-82(155-65(4)173)108(189)154-59-93(179)156-70(27-14-43-146-122(134)135)109(190)160-71(25-9-11-41-129)110(191)161-72(26-10-12-42-130)111(192)162-73(28-15-44-147-123(136)137)112(193)163-75(30-17-46-149-125(140)141)114(195)166-77(37-39-90(132)176)116(197)165-74(29-16-45-148-124(138)139)113(194)164-76(31-18-47-150-126(142)143)115(196)167-78(32-19-48-151-127(144)145)119(200)170-50-21-34-84(170)120(201)169-49-20-33-83(169)118(199)159-69(106(133)187)36-38-89(131)175/h6-8,13,22-24,35,63-64,69-84,86-87,96,101,172,182,184,186,203H,9-12,14-21,25-34,36-62,129-130H2,1-5H3,(H2,131,175)(H2,132,176)(H2,133,187)(H,152,177)(H,153,188)(H,154,189)(H,155,173)(H,156,179)(H,157,180)(H,158,178)(H,159,199)(H,160,190)(H,161,191)(H,162,192)(H,163,193)(H,164,194)(H,165,197)(H,166,195)(H,167,196)(H,168,198)(H4,134,135,146)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)/t64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-,87?,96-,101+,128-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(N)=O)C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CCN2C(=O)CC(SCC(NC(C)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CCC(N)=O)C(N)=O)C2=O)C(O)C(C)O1 NQFYJZWFBNOHQP-WAKXDXSFSA-N . PDC_00895 TAT-analogue 2 - 5-FAM (Hydroxyfluorescein) dye conjugate Investigative . 2246.58 . C99H156N38O23 1062.62 2245.220553 -10.3873 160 32 31 70 "InChI=1S/C99H156N38O23/c1-52(138)117-39-7-4-18-61(127-79(145)53-27-30-57-56(48-53)92(158)160-99(57)58-31-28-54(139)49-73(58)159-74-50-55(140)29-32-59(74)99)80(146)124-51-77(143)125-62(19-8-40-118-93(105)106)81(147)128-63(16-2-5-37-100)82(148)129-64(17-3-6-38-101)83(149)130-65(20-9-41-119-94(107)108)84(150)131-67(22-11-43-121-96(111)112)86(152)134-69(34-36-76(103)142)88(154)133-66(21-10-42-120-95(109)110)85(151)132-68(23-12-44-122-97(113)114)87(153)135-70(24-13-45-123-98(115)116)90(156)137-47-15-26-72(137)91(157)136-46-14-25-71(136)89(155)126-60(78(104)144)33-35-75(102)141/h27-32,48-50,60-72,139-140H,2-26,33-47,51,100-101H2,1H3,(H2,102,141)(H2,103,142)(H2,104,144)(H,117,138)(H,124,146)(H,125,143)(H,126,155)(H,127,145)(H,128,147)(H,129,148)(H,130,149)(H,131,150)(H,132,151)(H,133,154)(H,134,152)(H,135,153)(H4,105,106,118)(H4,107,108,119)(H4,109,110,120)(H4,111,112,121)(H4,113,114,122)(H4,115,116,123)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1" CC(=O)NCCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O CC(=O)NCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(N)=O IMDXCXVSUQQHPC-OMUVQOCOSA-N . PDC_00896 TAT-analogue 3 - Doxorubicin conjugate Investigative . 2932.333 . C128H199N43O35S 1320.46 2930.483446 -15.0528 207 39 44 88 "InChI=1S/C128H199N43O35S/c1-63(2)52-80(107(188)154-60-94(180)156-79-54-96(205-64(3)101(79)182)206-86-57-128(203,88(174)61-172)56-68-98(86)105(186)100-99(103(68)184)102(183)67-24-13-35-85(204-5)97(67)104(100)185)167-117(198)81(53-66-22-7-6-8-23-66)157-93(179)59-153-91(177)40-51-171-95(181)55-87(121(171)202)207-62-82(106(133)187)168-116(197)77(37-39-90(132)176)165-118(199)83-33-20-49-169(83)120(201)84-34-21-50-170(84)119(200)78(32-19-48-151-127(144)145)166-114(195)75(31-18-47-150-126(142)143)162-112(193)73(29-16-45-148-124(138)139)163-115(196)76(36-38-89(131)175)164-113(194)74(30-17-46-149-125(140)141)161-111(192)72(28-15-44-147-123(136)137)160-110(191)71(26-10-12-42-130)159-109(190)70(25-9-11-41-129)158-108(189)69(27-14-43-146-122(134)135)155-92(178)58-152-65(4)173/h6-8,13,22-24,35,63-64,69-84,86-87,96,101,172,182,184,186,203H,9-12,14-21,25-34,36-62,129-130H2,1-5H3,(H2,131,175)(H2,132,176)(H2,133,187)(H,152,173)(H,153,177)(H,154,188)(H,155,178)(H,156,180)(H,157,179)(H,158,189)(H,159,190)(H,160,191)(H,161,192)(H,162,193)(H,163,196)(H,164,194)(H,165,199)(H,166,195)(H,167,198)(H,168,197)(H4,134,135,146)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)/t64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-,87?,96-,101+,128-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O)C(N)=O)C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CCN2C(=O)CC(SCC(NC(=O)C(CCC(N)=O)NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(C)=O)C(N)=O)C2=O)C(O)C(C)O1 KQOSLKVPFATFBH-WAKXDXSFSA-N . PDC_00897 TAT-analogue 4 - 5-FAM (Hydroxyfluorescein) dye conjugate Investigative . 2246.58 . C99H156N38O23 1062.62 2245.220553 -10.3873 160 32 31 70 "InChI=1S/C99H156N38O23/c1-52(138)124-51-77(143)125-61(19-8-40-118-93(105)106)80(146)127-62(17-2-5-37-100)81(147)128-63(18-3-6-38-101)82(148)129-64(20-9-41-119-94(107)108)83(149)130-66(22-11-43-121-96(111)112)85(151)133-68(33-35-75(102)141)88(154)132-65(21-10-42-120-95(109)110)84(150)131-67(23-12-44-122-97(113)114)86(152)135-70(24-13-45-123-98(115)116)90(156)137-47-15-26-72(137)91(157)136-46-14-25-71(136)89(155)134-69(34-36-76(103)142)87(153)126-60(78(104)144)16-4-7-39-117-79(145)53-27-30-57-56(48-53)92(158)160-99(57)58-31-28-54(139)49-73(58)159-74-50-55(140)29-32-59(74)99/h27-32,48-50,60-72,139-140H,2-26,33-47,51,100-101H2,1H3,(H2,102,141)(H2,103,142)(H2,104,144)(H,117,145)(H,124,138)(H,125,143)(H,126,153)(H,127,146)(H,128,147)(H,129,148)(H,130,149)(H,131,150)(H,132,154)(H,133,151)(H,134,155)(H,135,152)(H4,105,106,118)(H4,107,108,119)(H4,109,110,120)(H4,111,112,121)(H4,113,114,122)(H4,115,116,123)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1" CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O CC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O FTPOFNJKWZDMPC-OMUVQOCOSA-N . PDC_00898 Tripeptide 8 - Quinine conjugate Investigative . 733.866 . C42H47N5O7 148.19 733.3475488 4.8827 54 3 9 15 "InChI=1S/C42H47N5O7/c1-4-30-25-47-20-18-31(30)22-37(47)39(33-17-19-43-35-16-15-32(52-3)23-34(33)35)54-41(50)27(2)45-40(49)36(21-28-11-7-5-8-12-28)46-38(48)24-44-42(51)53-26-29-13-9-6-10-14-29/h4-17,19,23,27,30-31,36-37,39H,1,18,20-22,24-26H2,2-3H3,(H,44,51)(H,45,49)(H,46,48)/t27-,30-,31-,36-,37-,39+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)c1ccnc2ccc(OC)cc12 C=CC1CN2CCC1CC2C(OC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)c1ccnc2ccc(OC)cc12 GXNLKSQRPSSNCY-PRSXBKJZSA-N . PDC_00899 Dipeptide 13 - Quinine conjugate Investigative . 628.77 . C36H44N4O6 119.09 628.3260851 5.1814 46 2 8 13 "InChI=1S/C36H44N4O6/c1-5-23(3)33(39-36(43)45-22-24-10-8-7-9-11-24)35(42)38-20-32(41)46-34(31-18-26-15-17-40(31)21-25(26)6-2)28-14-16-37-30-13-12-27(44-4)19-29(28)30/h6-14,16,19,23,25-26,31,33-34H,2,5,15,17-18,20-22H2,1,3-4H3,(H,38,42)(H,39,43)/t23-,25-,26-,31-,33-,34+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)c1ccnc2ccc(OC)cc12 C=CC1CN2CCC1CC2C(OC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)c1ccnc2ccc(OC)cc12 NSQNQHIKEXSWLG-UXVDIRSHSA-N . PDC_00900 Dipeptide 14 - Quinine conjugate Investigative . 670.851 . C39H50N4O6 119.09 670.3730353 6.206 49 2 8 14 "InChI=1S/C39H50N4O6/c1-7-27-22-43-18-16-28(27)20-34(43)36(30-15-17-40-32-14-13-29(47-6)21-31(30)32)49-38(45)33(19-24(2)3)41-37(44)35(25(4)5)42-39(46)48-23-26-11-9-8-10-12-26/h7-15,17,21,24-25,27-28,33-36H,1,16,18-20,22-23H2,2-6H3,(H,41,44)(H,42,46)/t27-,28-,33-,34-,35-,36+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c1ccnc2ccc(OC)cc12 C=CC1CN2CCC1CC2C(OC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)c1ccnc2ccc(OC)cc12 DDQNRYSQEYURIB-DUHJHBNHSA-N . PDC_00901 Dipeptide 15 - Quinine conjugate Investigative . 676.814 . C40H44N4O6 119.09 676.3260851 5.7665 50 2 8 13 "InChI=1S/C40H44N4O6/c1-4-29-24-44-20-18-30(29)22-36(44)37(32-17-19-41-34-16-15-31(48-3)23-33(32)34)50-39(46)35(21-27-11-7-5-8-12-27)43-38(45)26(2)42-40(47)49-25-28-13-9-6-10-14-28/h4-17,19,23,26,29-30,35-37H,1,18,20-22,24-25H2,2-3H3,(H,42,47)(H,43,45)/t26-,29-,30-,35-,36-,37+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)c1ccnc2ccc(OC)cc12 C=CC1CN2CCC1CC2C(OC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)c1ccnc2ccc(OC)cc12 RDPDPNWMWUBYRM-JTKPJKPXSA-N . PDC_00902 Polyarginine 1 - Cholesterol conjugate Investigative . 2028.528 . C93H150N36O14S 846.02 2027.185294 -2.5802 144 27 25 62 "InChI=1S/C93H150N36O14S/c1-51(2)12-6-13-52(3)61-21-22-62-60-20-19-53-34-59(23-26-92(53,4)63(60)24-27-93(61,62)5)143-75(130)25-33-144-45-74(86(141)142)129-85(140)73(39-58-44-109-50-119-58)128-84(139)72(38-57-43-108-49-118-57)127-83(138)71(37-56-42-107-48-117-56)126-82(137)70(36-55-41-106-47-116-55)125-81(136)69(35-54-40-105-46-115-54)124-80(135)68(18-11-32-114-91(103)104)123-79(134)67(17-10-31-113-90(101)102)122-78(133)66(16-9-30-112-89(99)100)121-77(132)65(15-8-29-111-88(97)98)120-76(131)64(94)14-7-28-110-87(95)96/h19,40-44,46-52,59-74H,6-18,20-39,45,94H2,1-5H3,(H,105,115)(H,106,116)(H,107,117)(H,108,118)(H,109,119)(H,120,131)(H,121,132)(H,122,133)(H,123,134)(H,124,135)(H,125,136)(H,126,137)(H,127,138)(H,128,139)(H,129,140)(H,141,142)(H4,95,96,110)(H4,97,98,111)(H4,99,100,112)(H4,101,102,113)(H4,103,104,114)/t52-,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,92+,93-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCSC[C@H](NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCSCC(NC(=O)C(Cc5cnc[nH]5)NC(=O)C(Cc5cnc[nH]5)NC(=O)C(Cc5cnc[nH]5)NC(=O)C(Cc5cnc[nH]5)NC(=O)C(Cc5cnc[nH]5)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)O)CCC4(C)C3CCC12C IWWQJFPOHLKPBZ-LOAQRCQDSA-N . PDC_00903 Polyarginine 2 - Cholesterol conjugate Investigative . 1030.44 . C51H91N13O7S 370.12 1029.688513 3.09 72 11 11 30 "InChI=1S/C51H91N13O7S/c1-30(2)10-6-11-31(3)35-17-18-36-34-16-15-32-28-33(19-22-50(32,4)37(34)20-23-51(35,36)5)71-42(65)21-27-72-29-41(46(69)70)64-45(68)40(14-9-26-61-49(57)58)63-44(67)39(13-8-25-60-48(55)56)62-43(66)38(52)12-7-24-59-47(53)54/h15,30-31,33-41H,6-14,16-29,52H2,1-5H3,(H,62,66)(H,63,67)(H,64,68)(H,69,70)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t31-,33+,34+,35-,36+,37+,38+,39+,40+,41+,50+,51-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCSCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)O)CCC4(C)C3CCC12C VKHNWMJWTDGGSX-QHBITKPNSA-N . PDC_00904 Polyarginine 3 - Cholesterol conjugate Investigative . 1342.818 . C63H115N21O9S 557.12 1341.890735 0.1668 94 17 15 42 "InChI=1S/C63H115N21O9S/c1-36(2)12-6-13-37(3)41-21-22-42-40-20-19-38-34-39(23-26-62(38,4)43(40)24-27-63(41,42)5)93-50(85)25-33-94-35-49(56(91)92)84-55(90)48(18-11-32-79-61(73)74)83-54(89)47(17-10-31-78-60(71)72)82-53(88)46(16-9-30-77-59(69)70)81-52(87)45(15-8-29-76-58(67)68)80-51(86)44(64)14-7-28-75-57(65)66/h19,36-37,39-49H,6-18,20-35,64H2,1-5H3,(H,80,86)(H,81,87)(H,82,88)(H,83,89)(H,84,90)(H,91,92)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)(H4,71,72,78)(H4,73,74,79)/t37-,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,62+,63-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCSCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)O)CCC4(C)C3CCC12C PTVOYPUWALSZBD-GNRRXMHWSA-N . PDC_00905 Polyarginine 4 - Cholesterol conjugate Investigative . 1441.866 . C69H112N22O10S 543.46 1440.865249 1.4418 102 17 17 42 "InChI=1S/C69H112N22O10S/c1-39(2)10-6-11-40(3)47-17-18-48-46-16-15-41-28-45(19-22-68(41,4)49(46)20-23-69(47,48)5)101-57(92)21-27-102-35-56(64(99)100)91-63(98)55(31-44-34-79-38-85-44)90-62(97)54(30-43-33-78-37-84-43)89-61(96)53(29-42-32-77-36-83-42)88-60(95)52(14-9-26-82-67(75)76)87-59(94)51(13-8-25-81-66(73)74)86-58(93)50(70)12-7-24-80-65(71)72/h15,32-34,36-40,45-56H,6-14,16-31,35,70H2,1-5H3,(H,77,83)(H,78,84)(H,79,85)(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,97)(H,91,98)(H,99,100)(H4,71,72,80)(H4,73,74,81)(H4,75,76,82)/t40-,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,68+,69-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCSC[C@H](NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCSCC(NC(=O)C(Cc5cnc[nH]5)NC(=O)C(Cc5cnc[nH]5)NC(=O)C(Cc5cnc[nH]5)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)O)CCC4(C)C3CCC12C UDYOTPBQHVCMFI-MNNMYKIXSA-N . PDC_00906 Peptide substrate - Protein kinase C inhibitor conjugate Investigative . 2219.677 . C107H163N31O21 792.3 2218.263981 -1.71573 159 25 30 69 "InChI=1S/C107H163N31O21/c1-13-62(7)88(102(156)125-78(90(109)144)52-60(3)4)129-94(148)73(28-19-20-41-108)121-92(146)74(29-21-42-115-105(110)111)122-97(151)80(54-66-35-37-68(141)38-36-66)126-91(145)64(9)119-99(153)84-34-24-48-138(84)104(158)77(124-93(147)75(30-22-43-116-106(112)113)123-98(152)81(59-139)128-96(150)79(53-61(5)6)127-103(157)89(63(8)14-2)130-95(149)76(120-65(10)140)39-40-85(142)143)31-23-44-117-107(114)118-45-50-159-51-49-137-56-67(132-133-137)55-134(11)46-25-47-136-58-72(70-27-16-18-33-83(70)136)87-86(100(154)131-101(87)155)71-57-135(12)82-32-17-15-26-69(71)82/h15-18,26-27,32-33,35-38,56-58,60-64,73-81,84,88-89,139,141H,13-14,19-25,28-31,34,39-55,59,108H2,1-12H3,(H2,109,144)(H,119,153)(H,120,140)(H,121,146)(H,122,151)(H,123,152)(H,124,147)(H,125,156)(H,126,145)(H,127,157)(H,128,150)(H,129,148)(H,130,149)(H,142,143)(H4,110,111,115)(H4,112,113,116)(H3,114,117,118)(H,131,154,155)/t62-,63-,64-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-,88-,89-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)NCCOCCn1cc(CN(C)CCCn2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)nn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)NCCOCCn1cc(CN(C)CCCn2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)nn1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(=O)O)NC(C)=O)C(C)CC)C(=O)NC(CC(C)C)C(N)=O QCUJMAOZSJPAMC-KJVUVCIPSA-N . PDC_00907 Penetratin (fragment) - Fluorene-9-methanol conjugate Investigative . 2503.085 . C112H176N38O22S3 1048.87 2501.298352 -5.0813 175 33 34 87 "InChI=1S/C112H176N38O22S3/c1-6-62(3)91(109(170)143-81(41-43-88(119)152)100(161)134-73(93(121)154)36-23-50-128-110(122)123)148-103(164)77(35-18-22-49-116)142-108(169)92(63(4)7-2)149-107(168)85(56-66-59-132-72-31-14-12-29-69(66)72)146-104(165)83(54-64-26-9-8-10-27-64)144-101(162)80(40-42-87(118)151)140-106(167)86(57-89(120)153)147-99(160)79(38-25-52-130-112(126)127)137-97(158)78(37-24-51-129-111(124)125)138-102(163)82(45-53-173-5)141-96(157)75(33-16-20-47-114)139-105(166)84(55-65-58-131-71-30-13-11-28-68(65)71)145-98(159)76(34-17-21-48-115)136-95(156)74(32-15-19-46-113)135-94(155)70(117)61-174-175-90-44-39-67(60-133-90)150(171)172/h8-14,26-31,39,44,58-60,62-63,70,73-86,91-92,131-132H,6-7,15-25,32-38,40-43,45-57,61,113-117H2,1-5H3,(H2,118,151)(H2,119,152)(H2,120,153)(H2,121,154)(H,134,161)(H,135,155)(H,136,156)(H,137,158)(H,138,163)(H,139,166)(H,140,167)(H,141,157)(H,142,169)(H,143,170)(H,144,162)(H,145,159)(H,146,165)(H,147,160)(H,148,164)(H,149,168)(H4,122,123,128)(H4,124,125,129)(H4,126,127,130)/t62-,63-,70-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,91-,92-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSc1ccc([N+](=O)[O-])cn1)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)CSSc1ccc([N+](=O)[O-])cn1)C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(N)=O CKYIKYSOOLLZJA-LKBPDKPESA-N . PDC_00908 "TAT (trans-activator of transcription) - 2,2-Dithiobis[5-nitropyridine] conjugate" Investigative . 1816.17 . C72H126N36O16S2 947 1814.959394 -10.6997 126 29 28 65 "InChI=1S/C72H126N36O16S2/c73-27-3-1-11-45(100-59(115)44(14-6-30-91-68(80)81)98-54(111)37-97-58(114)52(35-39-19-22-41(109)23-20-39)107-57(113)42(75)38-125-126-55-26-21-40(36-96-55)108(123)124)61(117)101-46(12-2-4-28-74)62(118)103-48(16-8-32-93-70(84)85)63(119)104-50(18-10-34-95-72(88)89)65(121)106-51(24-25-53(76)110)66(122)105-49(17-9-33-94-71(86)87)64(120)102-47(15-7-31-92-69(82)83)60(116)99-43(56(77)112)13-5-29-90-67(78)79/h19-23,26,36,42-52,109H,1-18,24-25,27-35,37-38,73-75H2,(H2,76,110)(H2,77,112)(H,97,114)(H,98,111)(H,99,116)(H,100,115)(H,101,117)(H,102,120)(H,103,118)(H,104,119)(H,105,122)(H,106,121)(H,107,113)(H4,78,79,90)(H4,80,81,91)(H4,82,83,92)(H4,84,85,93)(H4,86,87,94)(H4,88,89,95)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1" NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSSc1ccc([N+](=O)[O-])cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CSSc1ccc([N+](=O)[O-])cn1)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O YVKFISDBNIVUNR-RZGVDQIZSA-N . PDC_00909 Tripeptide 9 - Betulonic acid derivative conjugate Investigative . 1075.446 . C63H90N6O9 180.28 1074.676928 11.0133 78 2 12 17 "InChI=1S/C63H90N6O9/c1-39(2)45-25-30-63(32-31-61(12)46(52(45)63)23-24-50-60(11)28-27-51(70)58(7,8)49(60)26-29-62(50,61)13)55(73)77-38-43-37-68(67-66-43)35-40(3)64-54(72)59(9,10)69(36-42-21-22-44(75-14)34-48(42)76-15)53(71)47(33-41-19-17-16-18-20-41)65-56(74)78-57(4,5)6/h16-22,34,37,40,45-47,49-50,52H,1,23-33,35-36,38H2,2-15H3,(H,64,72)(H,65,74)/t40-,45-,46+,47-,49-,50+,52+,60-,61+,62+,63-/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(C[C@H](C)NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)OCc3cn(CC(C)NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)C(Cc4ccccc4)NC(=O)OC(C)(C)C)nn3)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 ZGQHFINFNJEIOJ-ASCNVQAOSA-N . PDC_00910 Tripeptide 10 - Betulonic acid derivative conjugate Investigative . 1041.429 . C60H92N6O9 180.28 1040.692579 10.8167 75 2 12 17 "InChI=1S/C60H92N6O9/c1-18-37(4)49(62-53(71)75-54(6,7)8)50(68)66(33-39-19-20-41(72-16)31-44(39)73-17)56(11,12)51(69)61-38(5)32-65-34-40(63-64-65)35-74-52(70)60-28-23-42(36(2)3)48(60)43-21-22-46-57(13)26-25-47(67)55(9,10)45(57)24-27-59(46,15)58(43,14)29-30-60/h19-20,31,34,37-38,42-43,45-46,48-49H,2,18,21-30,32-33,35H2,1,3-17H3,(H,61,69)(H,62,71)/t37-,38-,42-,43+,45-,46+,48+,49-,57-,58+,59+,60-/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(C[C@H](C)NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)OCc3cn(CC(C)NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)nn3)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 FPNANDIFMFLOGU-QXNQFHGGSA-N . PDC_00911 Tripeptide 11 - Betulonic acid derivative conjugate Investigative . 1190.581 . C71H95N7O9 196.07 1189.719128 12.7174 87 3 12 19 "InChI=1S/C71H95N7O9/c1-44(2)51-28-33-71(35-34-69(11)53(60(51)71)26-27-58-68(10)31-30-59(79)66(6,7)57(68)29-32-70(58,69)12)63(82)86-43-49-42-77(76-75-49)41-48(36-45-20-16-15-17-21-45)73-62(81)67(8,9)78(40-46-24-25-50(84-13)38-56(46)85-14)61(80)55(74-64(83)87-65(3,4)5)37-47-39-72-54-23-19-18-22-52(47)54/h15-25,38-39,42,48,51,53,55,57-58,60,72H,1,26-37,40-41,43H2,2-14H3,(H,73,81)(H,74,83)/t48-,51-,53+,55-,57-,58+,60+,68-,69+,70+,71-/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(C[C@H](Cc4ccccc4)NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)OCc3cn(CC(Cc4ccccc4)NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)C(Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)nn3)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 FUCBVZQKWUTVFG-VDYLYUECSA-N . PDC_00912 Tripeptide 12 - Betulonic acid derivative conjugate Investigative . 1091.445 . C63H90N6O10 200.51 1090.671843 9.9857 79 3 13 18 "InChI=1S/C63H90N6O10/c1-39(2)45-24-29-63(31-30-61(11)46(52(45)63)22-23-50-60(10)27-26-51(71)58(6,7)49(60)25-28-62(50,61)12)55(74)78-38-43-36-68(67-66-43)35-42(32-40-18-16-15-17-19-40)64-54(73)59(8,9)69(34-41-20-21-44(76-13)33-48(41)77-14)53(72)47(37-70)65-56(75)79-57(3,4)5/h15-21,33,36,42,45-47,49-50,52,70H,1,22-32,34-35,37-38H2,2-14H3,(H,64,73)(H,65,75)/t42-,45-,46+,47-,49-,50+,52+,60-,61+,62+,63-/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(C[C@H](Cc4ccccc4)NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)[C@H](CO)NC(=O)OC(C)(C)C)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)OCc3cn(CC(Cc4ccccc4)NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)C(CO)NC(=O)OC(C)(C)C)nn3)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 TZGCQMWJPPBRNF-YRPOQYAPSA-N . PDC_00913 Tripeptide 13 - Betulonic acid derivative conjugate Investigative . 1023.33 . C57H82N8O9 208.96 1022.620476 8.5693 74 3 13 17 "InChI=1S/C57H82N8O9/c1-35(2)40-17-22-57(24-23-55(9)41(48(40)57)15-16-45-54(8)20-19-46(66)53(6,7)44(54)18-21-56(45,55)10)50(69)73-33-38-31-65(63-62-38)26-25-59-47(67)32-64(30-36-13-14-39(71-11)28-43(36)72-12)49(68)42(27-37-29-58-34-60-37)61-51(70)74-52(3,4)5/h13-14,28-29,31,34,40-42,44-45,48H,1,15-27,30,32-33H2,2-12H3,(H,58,60)(H,59,67)(H,61,70)/t40-,41+,42-,44-,45+,48+,54-,55+,56+,57-/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CCNC(=O)CN(Cc4ccc(OC)cc4OC)C(=O)[C@H](Cc4cnc[nH]4)NC(=O)OC(C)(C)C)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)OCc3cn(CCNC(=O)CN(Cc4ccc(OC)cc4OC)C(=O)C(Cc4cnc[nH]4)NC(=O)OC(C)(C)C)nn3)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 WAUYRSSMXUOIJT-PPMPOEGYSA-N . PDC_00914 Tripeptide 14 - Betulonic acid derivative conjugate Investigative . 1027.402 . C59H90N6O9 180.28 1026.676928 10.4282 74 2 12 17 "InChI=1S/C59H90N6O9/c1-36(2)41-21-27-59(29-28-57(13)42(49(41)59)19-20-46-56(12)25-23-47(66)54(8,9)45(56)22-26-58(46,57)14)51(69)73-35-39-33-64(63-62-39)34-43(37(3)4)61-50(68)55(10,11)65(32-38-17-18-40(71-15)31-44(38)72-16)48(67)24-30-60-52(70)74-53(5,6)7/h17-18,31,33,37,41-43,45-46,49H,1,19-30,32,34-35H2,2-16H3,(H,60,70)(H,61,68)/t41-,42+,43+,45-,46+,49+,56-,57+,58+,59-/m0/s1" C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(C[C@@H](NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)CCNC(=O)OC(C)(C)C)C(C)C)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C=C(C)C1CCC2(C(=O)OCc3cn(CC(NC(=O)C(C)(C)N(Cc4ccc(OC)cc4OC)C(=O)CCNC(=O)OC(C)(C)C)C(C)C)nn3)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 ZOVPBEIUVMLLJA-NNMXTTEQSA-N . PDC_00915 Tetrapeptide 5 - N-Hydroxysuccinimide conjugate Investigative . 802.278 . C38H48ClN5O12 235.84 801.2987997 2.3601 56 5 12 22 "InChI=1S/C38H48ClN5O12/c1-24(2)20-29(37(52)56-44-32(47)16-17-33(44)48)43-35(50)28(14-8-9-19-40-38(53)55-23-26-12-6-7-13-27(26)39)42-36(51)30(21-45)41-31(46)15-18-34(49)54-22-25-10-4-3-5-11-25/h3-7,10-13,24,28-30,45H,8-9,14-23H2,1-2H3,(H,40,53)(H,41,46)(H,42,51)(H,43,50)/t28-,29-,30-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CO)NC(=O)CCC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O CC(C)CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1Cl)NC(=O)C(CO)NC(=O)CCC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O KYYJKKKBKYHWEU-DTXPUJKBSA-N . PDC_00916 Pentapeptide 5 - 4-aminocyclophosphamide prodrug conjugate Investigative . 1018.931 . C43H66Cl2N9O13P 317.23 1017.389475 -0.001 68 9 13 26 "InChI=1S/C43H66Cl2N9O13P/c1-27(47-42(63)33-23-30(56)24-54(33)36(58)13-8-14-37(59)66-26-28-9-4-2-5-10-28)39(60)49-32(25-55)41(62)51-38(29-11-6-3-7-12-29)43(64)48-31(15-16-34(46)57)40(61)50-35-17-22-67-68(65,52-35)53(20-18-44)21-19-45/h2,4-5,9-10,27,29-33,35,38,55-56H,3,6-8,11-26H2,1H3,(H2,46,57)(H,47,63)(H,48,64)(H,49,60)(H,50,61)(H,51,62)(H,52,65)/t27-,30+,31-,32-,33-,35+,38-,68?/m0/s1" C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCOP(=O)(N(CCCl)CCCl)N1)C1CCCCC1 CC(NC(=O)C1CC(O)CN1C(=O)CCCC(=O)OCc1ccccc1)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1)C1CCCCC1 ICPNMUJTLCXXSZ-UCRWGWLUSA-N . PDC_00917 Hexapeptide 11 - 4-aminocyclophosphamide prodrug conjugate 1 Investigative . 1315.645 . C55H79Cl3N13O16P 422.13 1313.457093 0.7708 88 13 17 39 "InChI=1S/C55H79Cl3N13O16P/c1-34(2)26-41(51(79)65-40(15-16-45(59)74)50(78)69-46-19-25-87-88(84,70-46)71(23-20-56)24-21-57)66-49(77)39(14-8-9-22-61-55(83)86-32-36-12-6-7-13-38(36)58)64-53(81)43(29-72)68-54(82)44(30-73)67-52(80)42(27-37-28-60-33-62-37)63-47(75)17-18-48(76)85-31-35-10-4-3-5-11-35/h3-7,10-13,28,33-34,39-44,46,72-73H,8-9,14-27,29-32H2,1-2H3,(H2,59,74)(H,60,62)(H,61,83)(H,63,75)(H,64,81)(H,65,79)(H,66,77)(H,67,80)(H,68,82)(H,69,78)(H,70,84)/t39-,40-,41-,42-,43-,44-,46+,88+/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCO[P@@](=O)(N(CCCl)CCCl)N1 CC(C)CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1Cl)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)CCC(=O)OCc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1 GVXIKDIGKDEXQC-NGZFUQNUSA-N . PDC_00918 Tetrapeptide 6 - 4-aminocyclophosphamide prodrug conjugate 1 Investigative . 1091.425 . C46H67Cl3N9O13P 315.02 1089.366153 2.8431 72 9 13 32 "InChI=1S/C46H67Cl3N9O13P/c1-30(2)26-36(44(65)54-35(15-16-38(50)60)43(64)56-39-19-25-71-72(68,57-39)58(23-20-47)24-21-48)55-42(63)34(14-8-9-22-51-46(67)70-29-32-12-6-7-13-33(32)49)53-45(66)37(27-59)52-40(61)17-18-41(62)69-28-31-10-4-3-5-11-31/h3-7,10-13,30,34-37,39,59H,8-9,14-29H2,1-2H3,(H2,50,60)(H,51,67)(H,52,61)(H,53,66)(H,54,65)(H,55,63)(H,56,64)(H,57,68)/t34-,35-,36-,37-,39+,72?/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CO)NC(=O)CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCOP(=O)(N(CCCl)CCCl)N1 CC(C)CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1Cl)NC(=O)C(CO)NC(=O)CCC(=O)OCc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1 SGXCTUOGUWXMEH-IHGXRGNNSA-N . PDC_00919 Dipeptide 16 - 4-aminocyclophosphamide prodrug conjugate Investigative . 765.82 . C41H43N5O10 218.29 765.3009926 5.3472 56 4 10 17 "InChI=1S/C41H43N5O10/c1-41(2,32-18-10-11-19-34(32)46(52)53)38(49)45-36(22-23-54-40(51)56-24-26-12-4-3-5-13-26)44-37(48)33(20-21-35(42)47)43-39(50)55-25-31-29-16-8-6-14-27(29)28-15-7-9-17-30(28)31/h3-19,31,33,36H,20-25H2,1-2H3,(H2,42,47)(H,43,50)(H,44,48)(H,45,49)/t33-,36+/m0/s1" CC(C)(C(=O)N[C@H](CCOC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1[N+](=O)[O-] CC(C)(C(=O)NC(CCOC(=O)OCc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1[N+](=O)[O-] CXNMYDOAJPBBCO-MSEJLTFDSA-N . PDC_00920 Pentapeptide 6 - 4-aminocyclophosphamide prodrug conjugate Investigative . 928.806 . C36H60Cl2N9O13P 328.23 927.342525 -1.6598 61 10 12 24 "InChI=1S/C36H60Cl2N9O13P/c1-21(40-35(57)26-18-23(49)19-47(26)29(51)8-5-9-30(52)53)32(54)42-25(20-48)34(56)44-31(22-6-3-2-4-7-22)36(58)41-24(10-11-27(39)50)33(55)43-28-12-17-60-61(59,45-28)46(15-13-37)16-14-38/h21-26,28,31,48-49H,2-20H2,1H3,(H2,39,50)(H,40,57)(H,41,58)(H,42,54)(H,43,55)(H,44,56)(H,45,59)(H,52,53)/t21-,23+,24-,25-,26-,28+,31-,61?/m0/s1" C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCOP(=O)(N(CCCl)CCCl)N1)C1CCCCC1 CC(NC(=O)C1CC(O)CN1C(=O)CCCC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1)C1CCCCC1 LTSQCZIWFSYCBV-NVFOBFQNSA-N . PDC_00921 Hexapeptide 11 - 4-aminocyclophosphamide prodrug conjugate 2 Investigative . 1056.941 . C40H68Cl2N13O14P 420.82 1055.412336 -3.5091 70 14 15 34 "InChI=1S/C40H68Cl2N13O14P/c1-23(2)17-27(37(64)49-26(6-7-31(44)58)36(63)53-32-10-16-69-70(68,54-32)55(14-11-41)15-12-42)50-35(62)25(5-3-4-13-43)48-39(66)29(20-56)52-40(67)30(21-57)51-38(65)28(18-24-19-45-22-46-24)47-33(59)8-9-34(60)61/h19,22-23,25-30,32,56-57H,3-18,20-21,43H2,1-2H3,(H2,44,58)(H,45,46)(H,47,59)(H,48,66)(H,49,64)(H,50,62)(H,51,65)(H,52,67)(H,53,63)(H,54,68)(H,60,61)/t25-,26-,27-,28-,29-,30-,32+,70+/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCO[P@@](=O)(N(CCCl)CCCl)N1 CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1 LAKBVJRSUMTZMK-NEOOQPIPSA-N . PDC_00922 Tetrapeptide 6 - 4-aminocyclophosphamide prodrug conjugate 2 Investigative . 832.721 . C31H56Cl2N9O11P 313.71 831.3213956 -1.4368 54 10 11 27 "InChI=1S/C31H56Cl2N9O11P/c1-19(2)17-22(39-28(48)20(5-3-4-13-34)37-31(51)23(18-43)36-26(45)8-9-27(46)47)30(50)38-21(6-7-24(35)44)29(49)40-25-10-16-53-54(52,41-25)42(14-11-32)15-12-33/h19-23,25,43H,3-18,34H2,1-2H3,(H2,35,44)(H,36,45)(H,37,51)(H,38,50)(H,39,48)(H,40,49)(H,41,52)(H,46,47)/t20-,21-,22-,23-,25+,54?/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCOP(=O)(N(CCCl)CCCl)N1 CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1 OXUUZPDSNIRLGI-FXWJJNGQSA-N . PDC_00923 Dipeptide 17 - Acyclovir (ACV) conjugate Investigative . 597.629 . C28H35N7O8 186.84 597.2547111 1.5373 43 3 11 12 "InChI=1S/C28H35N7O8/c1-17(2)21(30-28(40)43-14-19-8-5-4-6-9-19)26(39)35-11-7-10-20(35)24(37)32-27-31-23-22(25(38)33-27)29-15-34(23)16-41-12-13-42-18(3)36/h4-6,8-9,15,17,20-21H,7,10-14,16H2,1-3H3,(H,30,40)(H2,31,32,33,37,38)/t20-,21-/m0/s1" CC(=O)OCCOCn1cnc2c(=O)nc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)[nH]c21 CC(=O)OCCOCn1cnc2c(=O)nc(NC(=O)C3CCCN3C(=O)C(NC(=O)OCc3ccccc3)C(C)C)[nH]c21 PNJCXAXPAAKGCZ-SFTDATJTSA-N . PDC_00924 Tetrapeptide 7 - Acyclovir (ACV) conjugate 1 Investigative . 717.825 . C33H51N9O9 230.18 717.3809742 0.6966 51 5 12 13 "InChI=1S/C33H51N9O9/c1-18(2)22(35-26(44)20-10-8-12-41(20)30(48)23(19(3)4)36-32(49)51-33(5,6)7)29(47)42-13-9-11-21(42)27(45)38-31-37-25-24(28(46)39-31)34-16-40(25)17-50-15-14-43/h16,18-23,43H,8-15,17H2,1-7H3,(H,35,44)(H,36,49)(H2,37,38,39,45,46)/t20-,21-,22-,23-/m0/s1" CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(=O)c2ncn(COCCO)c2[nH]1)C(C)C CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)Nc1nc(=O)c2ncn(COCCO)c2[nH]1)C(C)C LFGZPFBRFKECEJ-MLCQCVOFSA-N . PDC_00925 Dipeptide 18 - Acyclovir (ACV) conjugate Investigative . 654.725 . C31H42N8O8 212.86 654.3125603 1.3019 47 4 12 14 "InChI=1S/C31H42N8O8/c1-18(2)22(35-31(44)47-15-20-9-6-5-7-10-20)28(42)39-12-8-11-21(39)26(40)34-23(19(3)4)29(43)46-14-13-45-17-38-16-33-24-25(38)36-30(32)37-27(24)41/h5-7,9-10,16,18-19,21-23H,8,11-15,17H2,1-4H3,(H,34,40)(H,35,44)(H3,32,36,37,41)/t21-,22-,23-/m0/s1" CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 CC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 CXOYRSDQERBLBZ-VABKMULXSA-N . PDC_00926 Tetrapeptide 7 - Acyclovir (ACV) conjugate 2 Investigative . 677.763 . C33H43N9O7 211.58 677.3285447 1.6585 49 5 9 11 "InChI=1S/C33H43N9O7/c1-18(2)23(30(46)42-15-9-13-22(42)28(44)39-32-38-26-25(29(45)40-32)34-17-35-26)36-27(43)21-12-8-14-41(21)31(47)24(19(3)4)37-33(48)49-16-20-10-6-5-7-11-20/h5-7,10-11,17-19,21-24H,8-9,12-16H2,1-4H3,(H,36,43)(H,37,48)(H3,34,35,38,39,40,44,45)/t21-,22-,23-,24-/m0/s1" CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(=O)c2[nH]cnc2[nH]1)C(C)C CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)Nc1nc(=O)c2[nH]cnc2[nH]1)C(C)C YJCQGQIKEXMWTG-ZJZGAYNASA-N . PDC_00927 Tetrapeptide 7 - Acyclovir (ACV) conjugate 3 Investigative . 751.842 . C36H49N9O9 230.18 751.3653241 1.0983 54 5 12 15 "InChI=1S/C36H49N9O9/c1-21(2)26(38-30(47)24-12-8-14-44(24)34(51)27(22(3)4)39-36(52)54-18-23-10-6-5-7-11-23)33(50)45-15-9-13-25(45)31(48)41-35-40-29-28(32(49)42-35)37-19-43(29)20-53-17-16-46/h5-7,10-11,19,21-22,24-27,46H,8-9,12-18,20H2,1-4H3,(H,38,47)(H,39,52)(H2,40,41,42,48,49)/t24-,25-,26-,27-/m0/s1" CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(=O)c2ncn(COCCO)c2[nH]1)C(C)C CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)Nc1nc(=O)c2ncn(COCCO)c2[nH]1)C(C)C HKDZPYVYOGNRCR-FWEHEUNISA-N . PDC_00928 Tetrapeptide 7 - Acyclovir (ACV) conjugate 4 Investigative . 793.879 . C38H51N9O10 236.25 793.3758888 1.6691 57 4 13 16 "InChI=1S/C38H51N9O10/c1-22(2)28(40-32(49)26-13-9-15-46(26)36(53)29(23(3)4)41-38(54)57-19-25-11-7-6-8-12-25)35(52)47-16-10-14-27(47)33(50)43-37-42-31-30(34(51)44-37)39-20-45(31)21-55-17-18-56-24(5)48/h6-8,11-12,20,22-23,26-29H,9-10,13-19,21H2,1-5H3,(H,40,49)(H,41,54)(H2,42,43,44,50,51)/t26-,27-,28-,29-/m0/s1" CC(=O)OCCOCn1cnc2c(=O)nc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)[nH]c21 CC(=O)OCCOCn1cnc2c(=O)nc(NC(=O)C3CCCN3C(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)OCc3ccccc3)C(C)C)C(C)C)[nH]c21 FTOOMZITXSKSKI-DZUOILHNSA-N . PDC_00929 Dipeptide 19 - Acyclovir (ACV) conjugate Investigative . 520.591 . C23H36N8O6 200.55 520.2757809 -0.6658 37 4 11 11 "InChI=1S/C23H36N8O6/c1-12(2)15(24)21(34)31-7-5-6-14(31)19(32)27-16(13(3)4)22(35)37-9-8-36-11-30-10-26-17-18(30)28-23(25)29-20(17)33/h10,12-16H,5-9,11,24H2,1-4H3,(H,27,32)(H3,25,28,29,33)/t14-,15-,16-/m0/s1" CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21)C(C)C CC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21)C(C)C WTYZEBAONRLEHC-JYJNAYRXSA-N . PDC_00930 Tripeptide 15 - Acyclovir (ACV) conjugate Investigative . 617.708 . C28H43N9O7 217.87 617.3285447 -0.8694 44 5 11 12 "InChI=1S/C28H43N9O7/c1-15(2)19(29)26(42)36-9-5-7-17(36)23(39)31-20(16(3)4)27(43)37-10-6-8-18(37)24(40)33-28-32-22-21(25(41)34-28)30-13-35(22)14-44-12-11-38/h13,15-20,38H,5-12,14,29H2,1-4H3,(H,31,39)(H2,32,33,34,40,41)/t17-,18-,19-,20-/m0/s1" CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(=O)c2ncn(COCCO)c2[nH]1)C(C)C CC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)Nc1nc(=O)c2ncn(COCCO)c2[nH]1)C(C)C QNLAKDSBQDIJRK-MUGJNUQGSA-N . PDC_00931 Tripeptide 16 - Oleanolic acid dye conjugate Investigative . 950.271 . C57H79N3O9 166.2 949.5816311 8.7858 69 3 9 15 "InChI=1S/C57H79N3O9/c1-36(50(65)67-9)58-48(63)42(34-38-19-15-12-16-20-38)60-49(64)41(33-37-17-13-11-14-18-37)59-46(61)23-24-47(62)69-45-26-27-54(6)43(53(45,4)5)25-28-56(8)44(54)22-21-39-40-35-52(2,3)29-31-57(40,51(66)68-10)32-30-55(39,56)7/h11-21,36,40-45H,22-35H2,1-10H3,(H,58,63)(H,59,61)(H,60,64)/t36-,40+,41+,42+,43+,44-,45+,54+,55-,56-,57+/m1/s1" COC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C COC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC)CCC23C)C1(C)C NFBYAUCFCMDKNW-LKLCAHAESA-N . PDC_00932 Tripeptide 16 - Glycyrrhetinic acid dye conjugate Investigative . 964.254 . C57H77N3O10 183.27 963.5608957 7.9648 70 3 10 15 "InChI=1S/C57H77N3O10/c1-35(50(66)68-9)58-48(64)41(32-37-19-15-12-16-20-37)60-49(65)40(31-36-17-13-11-14-18-36)59-45(62)21-22-46(63)70-44-24-25-55(6)43(52(44,2)3)23-26-57(8)47(55)42(61)33-38-39-34-54(5,51(67)69-10)28-27-53(39,4)29-30-56(38,57)7/h11-20,33,35,39-41,43-44,47H,21-32,34H2,1-10H3,(H,58,64)(H,59,62)(H,60,65)/t35-,39+,40+,41+,43+,44+,47-,53-,54+,55+,56-,57-/m1/s1" COC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C COC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OC)CCC4(C)CCC23C)C1(C)C SEXZHAFFYKMYAV-DWLLIPIYSA-N . PDC_00933 G3-C12 peptide 1 - Fluorescein conjugate Investigative . 2461.752 . C108H149N29O32S3 950.08 2460.008557 -8.6419 172 33 37 64 "InChI=1S/C108H149N29O32S3/c1-52(2)86(101(163)125-67(15-8-9-31-109)93(155)124-66(89(111)151)16-11-33-115-106(112)113)132-100(162)77-19-13-35-136(77)103(165)74(50-171)131-95(157)71(43-85(149)150)127-94(156)69(39-58-44-114-51-120-58)129-102(164)87(54(4)139)133-96(158)68(37-56-21-24-59(141)25-22-56)128-98(160)75-17-12-34-135(75)84(148)47-119-92(154)73(49-170)130-99(161)76-18-14-36-137(76)104(166)88(55(5)140)134-97(159)70(42-80(110)144)126-90(152)53(3)121-82(146)46-118-91(153)72(48-138)123-83(147)45-117-81(145)20-7-6-10-32-116-107(172)122-57-23-28-62-65(38-57)108(169-105(62)167)63-29-26-60(142)40-78(63)168-79-41-61(143)27-30-64(79)108/h21-30,38,40-41,44,51-55,66-77,86-88,138-143,170-171H,6-20,31-37,39,42-43,45-50,109H2,1-5H3,(H2,110,144)(H2,111,151)(H,114,120)(H,117,145)(H,118,153)(H,119,154)(H,121,146)(H,123,147)(H,124,155)(H,125,163)(H,126,152)(H,127,156)(H,128,160)(H,129,164)(H,130,161)(H,131,157)(H,132,162)(H,133,158)(H,134,159)(H,149,150)(H4,112,113,115)(H2,116,122,172)/t53-,54+,55+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-/m0/s1" CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CCCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CC(NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CCCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CS)C(=O)NCC(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(N)=O)C(C)C)C(C)O)C(C)O FCEQMRXNWJITAF-PCQJVPFRSA-N . PDC_00934 G3-C12 peptide 2 - Captopril conjugate Investigative . . . . . . . . . . . . . . . . PDC_00935 Dipeptide 20 - Β-D-Galactopyranoside derivative conjugate Investigative . 1281.461 . C64H92N6O21 333.85 1280.631554 5.5135 91 3 21 31 "InChI=1S/C64H92N6O21/c1-18-24-47(44-28-29-48(46(31-44)70(81)82)89-63-59(88-42(13)74)58(87-41(12)73)57(86-40(11)72)50(90-63)33-85-39(10)71)91-64(80)68(15)53(35(5)6)61(78)66-52(34(3)4)62(79)67(14)54(36(7)19-2)49(83-16)32-51(75)69-30-23-27-45(69)56(84-17)37(8)60(77)65-38(9)55(76)43-25-21-20-22-26-43/h1,20-22,25-26,28-29,31,34-38,45,47,49-50,52-59,63,76H,19,23-24,27,30,32-33H2,2-17H3,(H,65,77)(H,66,78)/t36-,37+,38+,45-,47?,49+,50+,52-,53-,54-,55+,56+,57-,58-,59+,63+/m0/s1" C#CCC(OC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c([N+](=O)[O-])c1 C#CCC(OC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)C(C)C)C(C)C)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c([N+](=O)[O-])c1 CPXMYXHWKCUWJY-DTMDBZKCSA-N . PDC_00937 KKLFKKILKKL - Tosyl chloride conjugate 1 Investigative . 1540.088 . C76H134N18O13S 536.38 1539.009847 1.17632 108 18 19 58 "InChI=1S/C76H134N18O13S/c1-10-52(9)65(76(105)92-63(46-50(6)7)73(102)87-55(28-14-20-38-77)67(96)84-57(30-16-22-40-79)69(98)89-61(66(83)95)44-48(2)3)93-71(100)59(32-18-24-42-81)85-68(97)56(29-15-21-39-78)88-75(104)64(47-53-26-12-11-13-27-53)91-74(103)62(45-49(4)5)90-70(99)58(31-17-23-41-80)86-72(101)60(33-19-25-43-82)94-108(106,107)54-36-34-51(8)35-37-54/h11-13,26-27,34-37,48-50,52,55-65,94H,10,14-25,28-33,38-47,77-82H2,1-9H3,(H2,83,95)(H,84,96)(H,85,97)(H,86,101)(H,87,102)(H,88,104)(H,89,98)(H,90,99)(H,91,103)(H,92,105)(H,93,100)/t52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NS(=O)(=O)c1ccc(C)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O PKHUQCIPTRLVNF-PEGQFYQQSA-N . PDC_00938 KKLFKKILKKL - Tosyl chloride conjugate 2 Investigative . 3171.215 . C163H269N33O28S 873.1 3169.036056 2.84552 225 27 40 112 "InChI=1S/C163H269N33O28S/c1-16-115(15)146(189-152(205)131(53-33-39-69-168)181-149(202)128(50-30-36-66-165)184-156(209)136(92-119-47-27-20-28-48-119)187-155(208)134(90-112(10)11)186-151(204)130(52-32-38-68-167)182-153(206)132(54-34-40-70-169)190-225(217,218)126-57-55-114(14)56-58-126)163(216)188-135(91-113(12)13)154(207)183-127(49-29-35-65-164)148(201)180-129(51-31-37-67-166)150(203)185-133(89-111(8)9)147(200)172-72-81-220-85-88-224-107-145(199)174-120-93-138(191(99-120)74-59-108(2)3)158(211)178-124-97-141(195(103-124)78-63-117-43-23-18-24-44-117)161(214)177-123-96-140(193(101-123)76-61-110(6)7)160(213)179-125-98-142(196(104-125)79-64-118-45-25-19-26-46-118)162(215)176-122-95-139(192(100-122)75-60-109(4)5)159(212)175-121-94-137(194(102-121)77-62-116-41-21-17-22-42-116)157(210)173-73-82-221-84-87-223-106-144(198)171-71-80-219-83-86-222-105-143(170)197/h17-28,41-48,55-58,108-113,115,120-125,127-142,146,190H,16,29-40,49-54,59-107,164-169H2,1-15H3,(H2,170,197)(H,171,198)(H,172,200)(H,173,210)(H,174,199)(H,175,212)(H,176,215)(H,177,214)(H,178,211)(H,179,213)(H,180,201)(H,181,202)(H,182,206)(H,183,207)(H,184,209)(H,185,203)(H,186,204)(H,187,208)(H,188,216)(H,189,205)/t115-,120-,121-,122-,123-,124-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,146-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCCOCC(=O)N[C@H]1C[C@@H](C(=O)N[C@H]2C[C@@H](C(=O)N[C@H]3C[C@@H](C(=O)N[C@H]4C[C@@H](C(=O)N[C@H]5C[C@@H](C(=O)N[C@H]6C[C@@H](C(=O)NCCOCCOCC(=O)NCCOCCOCC(N)=O)N(CCc7ccccc7)C6)N(CCC(C)C)C5)N(CCc5ccccc5)C4)N(CCC(C)C)C3)N(CCc3ccccc3)C2)N(CCC(C)C)C1 CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NS(=O)(=O)c1ccc(C)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NCCOCCOCC(=O)NC1CC(C(=O)NC2CC(C(=O)NC3CC(C(=O)NC4CC(C(=O)NC5CC(C(=O)NC6CC(C(=O)NCCOCCOCC(=O)NCCOCCOCC(N)=O)N(CCc7ccccc7)C6)N(CCC(C)C)C5)N(CCc5ccccc5)C4)N(CCC(C)C)C3)N(CCc3ccccc3)C2)N(CCC(C)C)C1 QZMZRXGMCBIDBE-MYTSBCJFSA-N . PDC_00939 Ketone containing peptide 1 - Ureidopyrimidinone (UPy) conjugate 1 Investigative . 1944.343 . C89H142N26O21S 694.24 1943.056357 -0.27608 137 22 26 69 "InChI=1S/C89H142N26O21S/c1-56(2)77(84(129)110-67(47-60-49-99-63-27-18-17-26-62(60)63)82(127)109-66(34-45-137-6)81(126)108-65(31-32-70(91)116)80(125)105-59(5)85(130)115-41-25-29-69(115)78(92)123)112-83(128)68(48-61-50-93-55-103-61)107-75(121)53-101-73(119)51-100-74(120)52-102-79(124)64(28-19-20-35-90)106-71(117)33-30-57(3)114-136-54-76(122)94-40-42-134-43-44-135-89(133)98-39-24-14-12-10-8-7-9-11-13-21-36-95-87(131)96-37-22-15-16-23-38-97-88(132)113-86-104-58(4)46-72(118)111-86/h17-18,26-27,46,49-50,55-56,59,64-69,77,99H,7-16,19-25,28-45,47-48,51-54,90H2,1-6H3,(H2,91,116)(H2,92,123)(H,93,103)(H,94,122)(H,98,133)(H,100,120)(H,101,119)(H,102,124)(H,105,125)(H,106,117)(H,107,121)(H,108,126)(H,109,127)(H,110,129)(H,112,128)(H2,95,96,131)(H3,97,104,111,113,118,132)" CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)CCC(C)=NOCC(=O)NCCOCCOC(=O)NCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)Nc1nc(=O)cc(C)[nH]1)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)N1CCCC1C(N)=O CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)CCC(C)=NOCC(=O)NCCOCCOC(=O)NCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)Nc1nc(=O)cc(C)[nH]1)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)N1CCCC1C(N)=O YYRZXLHQANROTF-UHFFFAOYSA-N . PDC_00940 N-terminal aldehyde peptide 1 - Ureidopyrimidinone (UPy) conjugate 1 Investigative . 1396.53 . C57H97N21O20 621.58 1395.721875 -5.92721 98 21 22 54 "InChI=1S/C57H97N21O20/c1-37-27-41(80)77-54(73-37)78-56(94)65-20-14-11-10-13-19-64-55(93)63-18-12-8-6-4-2-3-5-7-9-15-21-66-57(95)97-26-25-96-24-23-61-48(87)36-98-72-34-45(84)69-31-43(82)67-29-42(81)68-30-44(83)70-32-46(85)74-38(17-16-22-62-53(59)60)51(91)71-33-47(86)75-39(28-49(88)89)52(92)76-40(35-79)50(58)90/h27,34,38-40,79H,2-26,28-33,35-36H2,1H3,(H2,58,90)(H,61,87)(H,66,95)(H,67,82)(H,68,81)(H,69,84)(H,70,83)(H,71,91)(H,74,85)(H,75,86)(H,76,92)(H,88,89)(H4,59,60,62)(H2,63,64,93)(H3,65,73,77,78,80,94)" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)CON=CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(N)=O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)CON=CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(N)=O)[nH]1 VXSBHPWQNOIPOT-UHFFFAOYSA-N . PDC_00941 Ketone containing peptide 1 - Ureidopyrimidinone (UPy) conjugate 2 Investigative . 2208.661 . C101H166N26O27S 749.62 2207.213645 -0.17648 155 22 32 87 "InChI=1S/C101H166N26O27S/c1-68(2)89(96(141)122-79(59-72-61-111-75-27-18-17-26-74(72)75)94(139)121-78(34-57-155-6)93(138)120-77(31-32-82(103)128)92(137)117-71(5)97(142)127-41-25-29-81(127)90(104)135)124-95(140)80(60-73-62-105-67-115-73)119-87(133)65-113-85(131)63-112-86(132)64-114-91(136)76(28-19-20-35-102)118-83(129)33-30-69(3)126-154-66-88(134)106-40-42-146-43-44-147-45-46-148-47-48-149-49-50-150-51-52-151-53-54-152-55-56-153-101(145)110-39-24-14-12-10-8-7-9-11-13-21-36-107-99(143)108-37-22-15-16-23-38-109-100(144)125-98-116-70(4)58-84(130)123-98/h17-18,26-27,58,61-62,67-68,71,76-81,89,111H,7-16,19-25,28-57,59-60,63-66,102H2,1-6H3,(H2,103,128)(H2,104,135)(H,105,115)(H,106,134)(H,110,145)(H,112,132)(H,113,131)(H,114,136)(H,117,137)(H,118,129)(H,119,133)(H,120,138)(H,121,139)(H,122,141)(H,124,140)(H2,107,108,143)(H3,109,116,123,125,130,144)/t71-,76-,77-,78-,79-,80-,81-,89-/m0/s1" CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCC(C)=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)Nc1nc(=O)cc(C)[nH]1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)CCC(C)=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)Nc1nc(=O)cc(C)[nH]1)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)N1CCCC1C(N)=O UMBJRNQQEOQBLE-IWBQEIBSSA-N . PDC_00942 N-terminal aldehyde peptide 2 - Ureidopyrimidinone (UPy) conjugate Investigative . 1780.019 . C76H130N24O25 705.14 1778.963896 -5.42738 125 20 29 73 "InChI=1S/C76H130N24O25/c1-53-42-61(103)98-73(93-53)99-75(115)86-22-14-11-10-13-21-85-74(114)84-20-12-8-6-4-2-3-5-7-9-15-23-87-76(116)124-41-40-123-39-38-122-37-36-121-35-34-120-33-32-119-31-30-118-29-28-117-27-25-82-65(107)51-125-92-48-64(106)89-46-62(104)88-47-63(105)90-49-66(108)100-26-17-19-59(100)71(113)96-57(44-60(77)102)70(112)94-55(18-16-24-83-72(79)80)68(110)95-56(43-54-45-81-52-91-54)69(111)97-58(50-101)67(78)109/h42,45,48,52,55-59,101H,2-41,43-44,46-47,49-51H2,1H3,(H2,77,102)(H2,78,109)(H,81,91)(H,82,107)(H,87,116)(H,88,104)(H,89,106)(H,90,105)(H,94,112)(H,95,110)(H,96,113)(H,97,111)(H4,79,80,83)(H2,84,85,114)(H3,86,93,98,99,103,115)/t55-,56-,57-,58-,59-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON=CC(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(N)=O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON=CC(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CO)C(N)=O)[nH]1 FRXXGFSULMUCOX-ALSPSKABSA-N . PDC_00943 N-terminal aldehyde peptide 3 - Ureidopyrimidinone (UPy) conjugate Investigative . 1780.019 . C76H130N24O25 705.14 1778.963896 -5.42738 125 20 29 73 "InChI=1S/C76H130N24O25/c1-53-42-61(103)98-73(93-53)99-75(115)86-22-14-11-10-13-21-85-74(114)84-20-12-8-6-4-2-3-5-7-9-15-23-87-76(116)124-41-40-123-39-38-122-37-36-121-35-34-120-33-32-119-31-30-118-29-28-117-27-25-82-65(107)51-125-92-48-64(106)89-46-62(104)88-47-63(105)90-49-66(108)100-26-17-19-59(100)71(113)96-57(43-54-45-81-52-91-54)69(111)97-58(50-101)70(112)94-55(18-16-24-83-72(79)80)68(110)95-56(67(78)109)44-60(77)102/h42,45,48,52,55-59,101H,2-41,43-44,46-47,49-51H2,1H3,(H2,77,102)(H2,78,109)(H,81,91)(H,82,107)(H,87,116)(H,88,104)(H,89,106)(H,90,105)(H,94,112)(H,95,110)(H,96,113)(H,97,111)(H4,79,80,83)(H2,84,85,114)(H3,86,93,98,99,103,115)/t55-,56-,57-,58-,59-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON=CC(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON=CC(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(N)=O)[nH]1 ISRYIVRHTDJIBP-ALSPSKABSA-N . PDC_00944 Ketone containing peptide 2 - Ureidopyrimidinone (UPy) conjugate Investigative . 1944.343 . C89H142N26O21S 694.24 1943.056357 -0.27608 137 22 26 69 "InChI=1S/C89H142N26O21S/c1-56(2)77(84(129)107-65(31-32-70(91)116)81(126)110-68(47-60-49-99-63-27-18-17-26-62(60)63)82(127)109-67(78(92)123)48-61-50-93-55-103-61)112-83(128)69-29-25-41-115(69)85(130)66(34-45-137-6)108-79(124)59(5)105-75(121)53-101-73(119)51-100-74(120)52-102-80(125)64(28-19-20-35-90)106-71(117)33-30-57(3)114-136-54-76(122)94-40-42-134-43-44-135-89(133)98-39-24-14-12-10-8-7-9-11-13-21-36-95-87(131)96-37-22-15-16-23-38-97-88(132)113-86-104-58(4)46-72(118)111-86/h17-18,26-27,46,49-50,55-56,59,64-69,77,99H,7-16,19-25,28-45,47-48,51-54,90H2,1-6H3,(H2,91,116)(H2,92,123)(H,93,103)(H,94,122)(H,98,133)(H,100,120)(H,101,119)(H,102,125)(H,105,121)(H,106,117)(H,107,129)(H,108,124)(H,109,127)(H,110,126)(H,112,128)(H2,95,96,131)(H3,97,104,111,113,118,132)" CSCCC(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)CCC(C)=NOCC(=O)NCCOCCOC(=O)NCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)Nc1nc(=O)cc(C)[nH]1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(N)=O)C(C)C CSCCC(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)CCC(C)=NOCC(=O)NCCOCCOC(=O)NCCCCCCCCCCCCNC(=O)NCCCCCCNC(=O)Nc1nc(=O)cc(C)[nH]1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(N)=O)C(C)C YXUNNYRJMUJSEK-UHFFFAOYSA-N . PDC_00945 N-terminal aldehyde peptide 1 - Ureidopyrimidinone (UPy) conjugate 2 Investigative . 1660.848 . C69H121N21O26 679.46 1659.879163 -6.03728 116 20 28 72 "InChI=1S/C69H121N21O26/c1-49-39-53(92)89-66(85-49)90-68(106)77-20-14-11-10-13-19-76-67(105)75-18-12-8-6-4-2-3-5-7-9-15-21-78-69(107)115-38-37-114-36-35-113-34-33-112-32-31-111-30-29-110-28-27-109-26-25-108-24-23-73-60(99)48-116-84-46-57(96)81-43-55(94)79-41-54(93)80-42-56(95)82-44-58(97)86-50(17-16-22-74-65(71)72)63(103)83-45-59(98)87-51(40-61(100)101)64(104)88-52(47-91)62(70)102/h39,46,50-52,91H,2-38,40-45,47-48H2,1H3,(H2,70,102)(H,73,99)(H,78,107)(H,79,94)(H,80,93)(H,81,96)(H,82,95)(H,83,103)(H,86,97)(H,87,98)(H,88,104)(H,100,101)(H4,71,72,74)(H2,75,76,105)(H3,77,85,89,90,92,106)/t50-,51-,52-/m0/s1" Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON=CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[nH]1 Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON=CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(N)=O)[nH]1 NTWPLZLUZPFGDT-VPMCDZTMSA-N . PDC_00946 Inhibitor peptide 1 - Cholestanol conjugate 1 Investigative . 2597.202 . C126H218N16O40 777.77 2595.551626 1.9076 182 19 39 110 "InChI=1S/C126H218N16O40/c1-85(2)17-16-18-89(9)95-23-24-96-94-22-21-92-81-93(29-36-125(92,11)97(94)30-37-126(95,96)12)182-114(155)83-101(117(129)156)136-110(149)35-47-168-57-67-178-75-77-180-71-61-172-51-41-133-107(146)32-44-165-54-64-175-68-58-169-48-38-130-108(147)33-45-166-55-65-176-73-76-179-70-60-171-50-40-132-106(145)31-43-164-53-63-174-69-59-170-49-39-131-109(148)34-46-167-56-66-177-74-78-181-72-62-173-52-42-134-120(159)102(80-91-19-14-13-15-20-91)139-121(160)99(26-28-113(153)154)137-118(157)90(10)135-123(162)115(87(5)6)141-111(150)84-104(143)100(79-86(3)4)138-122(161)103(82-105(128)144)140-124(163)116(88(7)8)142-119(158)98(127)25-27-112(151)152/h13-15,19-20,85-90,92-104,115-116,143H,16-18,21-84,127H2,1-12H3,(H2,128,144)(H2,129,156)(H,130,147)(H,131,148)(H,132,145)(H,133,146)(H,134,159)(H,135,162)(H,136,149)(H,137,157)(H,138,161)(H,139,160)(H,140,163)(H,141,150)(H,142,158)(H,151,152)(H,153,154)/t89-,90+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,115+,116+,125+,126-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C PPYIATJPXSWXFQ-QLNIFVJRSA-N . PDC_00947 Inhibitor peptide 2 - Cholestanol conjugate Investigative . 2261.805 . C111H189N15O33 693.29 2260.357224 2.3017 159 18 32 89 "InChI=1S/C111H189N15O33/c1-71(2)17-16-18-75(9)81-23-24-82-80-22-21-78-67-79(29-35-110(78,11)83(80)30-36-111(81,82)12)159-99(138)69-87(102(114)139)120-95(132)34-44-150-52-60-158-63-55-153-47-39-117-93(130)32-42-148-50-58-156-61-53-151-45-37-115-92(129)31-41-147-49-57-155-62-54-152-46-38-116-94(131)33-43-149-51-59-157-64-56-154-48-40-118-105(142)88(66-77-19-14-13-15-20-77)123-106(143)85(26-28-98(136)137)121-103(140)76(10)119-108(145)100(73(5)6)125-96(133)70-90(127)86(65-72(3)4)122-107(144)89(68-91(113)128)124-109(146)101(74(7)8)126-104(141)84(112)25-27-97(134)135/h13-15,19-20,71-76,78-90,100-101,127H,16-18,21-70,112H2,1-12H3,(H2,113,128)(H2,114,139)(H,115,129)(H,116,131)(H,117,130)(H,118,142)(H,119,145)(H,120,132)(H,121,140)(H,122,144)(H,123,143)(H,124,146)(H,125,133)(H,126,141)(H,134,135)(H,136,137)/t75-,76+,78+,79+,80+,81-,82+,83+,84+,85+,86+,87+,88+,89+,90+,100+,101+,110+,111-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C JFUNKLQCNBLJSK-CHRVGACCSA-N . PDC_00948 Inhibitor peptide 3 - Cholestanol conjugate Investigative . 2146.673 . C106H180N14O31 654.96 2145.293895 2.7788 151 17 30 83 "InChI=1S/C106H180N14O31/c1-67(2)17-16-18-71(9)77-23-24-78-76-22-21-74-63-75(29-34-105(74,11)79(76)30-35-106(77,78)12)151-94(131)65-83(97(109)132)114-90(125)33-41-142-47-53-148-58-59-149-55-49-144-43-37-111-88(123)31-39-140-45-51-146-54-48-143-42-36-110-89(124)32-40-141-46-52-147-57-60-150-56-50-145-44-38-112-100(135)84(62-73-19-14-13-15-20-73)117-101(136)81(26-28-93(129)130)115-98(133)72(10)113-103(138)95(69(5)6)119-91(126)66-86(121)82(61-68(3)4)116-102(137)85(64-87(108)122)118-104(139)96(70(7)8)120-99(134)80(107)25-27-92(127)128/h13-15,19-20,67-72,74-86,95-96,121H,16-18,21-66,107H2,1-12H3,(H2,108,122)(H2,109,132)(H,110,124)(H,111,123)(H,112,135)(H,113,138)(H,114,125)(H,115,133)(H,116,137)(H,117,136)(H,118,139)(H,119,126)(H,120,134)(H,127,128)(H,129,130)/t71-,72+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,95+,96+,105+,106-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C UOIPGRDMAVZSAG-TWNJTRCASA-N . PDC_00949 Inhibitor peptide 4 - Cholestanol conjugate 1 Investigative . 2058.567 . C102H172N14O29 636.5 2057.241465 2.7456 145 17 28 77 "InChI=1S/C102H172N14O29/c1-63(2)17-16-18-67(9)73-23-24-74-72-22-21-70-59-71(29-34-101(70,11)75(72)30-35-102(73,74)12)145-90(127)61-79(93(105)128)110-86(121)33-41-138-47-53-144-55-49-140-43-37-107-84(119)31-39-136-45-51-142-54-48-139-42-36-106-85(120)32-40-137-46-52-143-56-50-141-44-38-108-96(131)80(58-69-19-14-13-15-20-69)113-97(132)77(26-28-89(125)126)111-94(129)68(10)109-99(134)91(65(5)6)115-87(122)62-82(117)78(57-64(3)4)112-98(133)81(60-83(104)118)114-100(135)92(66(7)8)116-95(130)76(103)25-27-88(123)124/h13-15,19-20,63-68,70-82,91-92,117H,16-18,21-62,103H2,1-12H3,(H2,104,118)(H2,105,128)(H,106,120)(H,107,119)(H,108,131)(H,109,134)(H,110,121)(H,111,129)(H,112,133)(H,113,132)(H,114,135)(H,115,122)(H,116,130)(H,123,124)(H,125,126)/t67-,68+,70+,71+,72+,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,91+,92+,101+,102-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C LJGAFJSFAAPIES-CITRAZLKSA-N . PDC_00950 Inhibitor peptide 5 - Cholestanol conjugate Investigative . 1899.382 . C95H159N13O26 588.94 1898.151922 3.2061 134 16 25 68 "InChI=1S/C95H159N13O26/c1-57(2)17-16-18-61(9)67-23-24-68-66-22-21-64-53-65(29-33-94(64,11)69(66)30-34-95(67,68)12)134-83(118)55-73(86(98)119)102-79(112)32-38-128-42-46-132-49-50-133-47-43-129-39-35-99-78(111)31-37-127-41-45-131-48-44-130-40-36-100-89(122)74(52-63-19-14-13-15-20-63)105-90(123)71(26-28-82(116)117)103-87(120)62(10)101-92(125)84(59(5)6)107-80(113)56-76(109)72(51-58(3)4)104-91(124)75(54-77(97)110)106-93(126)85(60(7)8)108-88(121)70(96)25-27-81(114)115/h13-15,19-20,57-62,64-76,84-85,109H,16-18,21-56,96H2,1-12H3,(H2,97,110)(H2,98,119)(H,99,111)(H,100,122)(H,101,125)(H,102,112)(H,103,120)(H,104,124)(H,105,123)(H,106,126)(H,107,113)(H,108,121)(H,114,115)(H,116,117)/t61-,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,84+,85+,94+,95-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C KVDDHWKUVAGHQE-VEVORPHESA-N . PDC_00951 Inhibitor peptide 1 - Cholestanol conjugate 2 Investigative . 2685.308 . C130H226N16O42 796.23 2683.604055 1.9408 188 19 41 116 "InChI=1S/C130H226N16O42/c1-89(2)17-16-18-93(9)99-23-24-100-98-22-21-96-85-97(29-36-129(96,11)101(98)30-37-130(99,100)12)188-118(159)87-105(121(133)160)140-114(153)35-47-172-57-67-182-77-81-186-71-61-176-51-41-137-112(151)33-45-170-55-65-180-75-79-184-69-59-174-49-39-135-110(149)31-43-168-53-63-178-73-78-183-68-58-173-48-38-134-111(150)32-44-169-54-64-179-74-80-185-70-60-175-50-40-136-113(152)34-46-171-56-66-181-76-82-187-72-62-177-52-42-138-124(163)106(84-95-19-14-13-15-20-95)143-125(164)103(26-28-117(157)158)141-122(161)94(10)139-127(166)119(91(5)6)145-115(154)88-108(147)104(83-90(3)4)142-126(165)107(86-109(132)148)144-128(167)120(92(7)8)146-123(162)102(131)25-27-116(155)156/h13-15,19-20,89-94,96-108,119-120,147H,16-18,21-88,131H2,1-12H3,(H2,132,148)(H2,133,160)(H,134,150)(H,135,149)(H,136,152)(H,137,151)(H,138,163)(H,139,166)(H,140,153)(H,141,161)(H,142,165)(H,143,164)(H,144,167)(H,145,154)(H,146,162)(H,155,156)(H,157,158)/t93-,94+,96+,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,119+,120+,129+,130-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C SAPNJVOIZSKINL-FVKQRZSLSA-N . PDC_00952 Inhibitor peptide 6 - Cholestanol conjugate Investigative . 2438.017 . C119H205N15O37 730.21 2436.462083 2.3681 171 18 36 101 "InChI=1S/C119H205N15O37/c1-79(2)17-16-18-83(9)89-23-24-90-88-22-21-86-75-87(29-35-118(86,11)91(88)30-36-119(89,90)12)171-107(146)77-95(110(122)147)128-103(140)34-44-158-52-60-166-68-71-169-63-55-161-47-39-125-101(138)32-42-156-50-58-164-66-69-167-61-53-159-45-37-123-100(137)31-41-155-49-57-163-65-70-168-62-54-160-46-38-124-102(139)33-43-157-51-59-165-67-72-170-64-56-162-48-40-126-113(150)96(74-85-19-14-13-15-20-85)131-114(151)93(26-28-106(144)145)129-111(148)84(10)127-116(153)108(81(5)6)133-104(141)78-98(135)94(73-80(3)4)130-115(152)97(76-99(121)136)132-117(154)109(82(7)8)134-112(149)92(120)25-27-105(142)143/h13-15,19-20,79-84,86-98,108-109,135H,16-18,21-78,120H2,1-12H3,(H2,121,136)(H2,122,147)(H,123,137)(H,124,139)(H,125,138)(H,126,150)(H,127,153)(H,128,140)(H,129,148)(H,130,152)(H,131,151)(H,132,154)(H,133,141)(H,134,149)(H,142,143)(H,144,145)/t83-,84+,86+,87+,88+,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,108+,109+,118+,119-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C BICLPLBFNNVRSE-CCOIAJGVSA-N . PDC_00953 Inhibitor peptide 4 - Cholestanol conjugate 2 Investigative . 2190.726 . C108H184N14O32 664.19 2189.32011 2.7954 154 17 31 86 "InChI=1S/C108H184N14O32/c1-69(2)17-16-18-73(9)79-23-24-80-78-22-21-76-65-77(29-34-107(76,11)81(78)30-35-108(79,80)12)154-96(133)67-85(99(111)134)116-92(127)33-41-144-47-53-150-59-61-152-55-49-146-43-37-113-90(125)31-39-142-45-51-148-57-60-151-54-48-145-42-36-112-91(126)32-40-143-46-52-149-58-62-153-56-50-147-44-38-114-102(137)86(64-75-19-14-13-15-20-75)119-103(138)83(26-28-95(131)132)117-100(135)74(10)115-105(140)97(71(5)6)121-93(128)68-88(123)84(63-70(3)4)118-104(139)87(66-89(110)124)120-106(141)98(72(7)8)122-101(136)82(109)25-27-94(129)130/h13-15,19-20,69-74,76-88,97-98,123H,16-18,21-68,109H2,1-12H3,(H2,110,124)(H2,111,134)(H,112,126)(H,113,125)(H,114,137)(H,115,140)(H,116,127)(H,117,135)(H,118,139)(H,119,138)(H,120,141)(H,121,128)(H,122,136)(H,129,130)(H,131,132)/t73-,74+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,97+,98+,107+,108-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C QRHMUTZKNBTWIB-CCUUFZGCSA-N . PDC_00954 Inhibitor peptide 1 - Cholestanol conjugate 3 Investigative . 2296.86 . C120H182N16O28 667.01 2295.330949 5.7662 164 19 27 77 "InChI=1S/C120H182N16O28/c1-73(2)20-16-21-77(9)89-32-33-90-88-31-30-86-66-87(38-42-119(86,11)91(88)39-43-120(89,90)12)164-108(149)68-95(111(123)150)130-104(143)65-82-26-19-28-84(61-82)71-127-101(140)41-47-159-51-55-163-56-52-160-48-44-124-102(141)63-80-24-17-27-83(59-80)70-126-100(139)40-46-158-50-54-162-57-53-161-49-45-125-103(142)64-81-25-18-29-85(60-81)72-128-114(153)96(62-79-22-14-13-15-23-79)133-115(154)93(35-37-107(147)148)131-112(151)78(10)129-117(156)109(75(5)6)135-105(144)69-98(137)94(58-74(3)4)132-116(155)97(67-99(122)138)134-118(157)110(76(7)8)136-113(152)92(121)34-36-106(145)146/h13-15,17-19,22-29,59-61,73-78,86-98,109-110,137H,16,20-21,30-58,62-72,121H2,1-12H3,(H2,122,138)(H2,123,150)(H,124,141)(H,125,142)(H,126,139)(H,127,140)(H,128,153)(H,129,156)(H,130,143)(H,131,151)(H,132,155)(H,133,154)(H,134,157)(H,135,144)(H,136,152)(H,145,146)(H,147,148)/t77-,78+,86+,87+,88+,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,109+,110+,119+,120-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)Cc5cccc(CNC(=O)CCOCCOCCOCCNC(=O)Cc6cccc(CNC(=O)CCOCCOCCOCCNC(=O)Cc7cccc(CNC(=O)[C@H](Cc8ccccc8)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)c7)c6)c5)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)Cc5cccc(CNC(=O)CCOCCOCCOCCNC(=O)Cc6cccc(CNC(=O)CCOCCOCCOCCNC(=O)Cc7cccc(CNC(=O)C(Cc8ccccc8)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)c7)c6)c5)C(N)=O)CCC4(C)C3CCC12C IEMMBIGKRZKICU-HMNSIFKTSA-N . PDC_00956 Inhibitor peptide 7 - Cholestanol conjugate Investigative . 2119.647 . C105H179N13O31 635.09 2118.282996 3.2891 149 16 30 83 "InChI=1S/C105H179N13O31/c1-67(2)17-16-18-71(9)77-23-24-78-76-22-21-74-63-75(29-33-104(74,11)79(76)30-34-105(77,78)12)149-93(128)65-83(96(108)129)112-89(122)32-38-138-42-46-142-50-54-146-58-59-147-55-51-143-47-43-139-39-35-109-88(121)31-37-137-41-45-141-49-53-145-57-60-148-56-52-144-48-44-140-40-36-110-99(132)84(62-73-19-14-13-15-20-73)115-100(133)81(26-28-92(126)127)113-97(130)72(10)111-102(135)94(69(5)6)117-90(123)66-86(119)82(61-68(3)4)114-101(134)85(64-87(107)120)116-103(136)95(70(7)8)118-98(131)80(106)25-27-91(124)125/h13-15,19-20,67-72,74-86,94-95,119H,16-18,21-66,106H2,1-12H3,(H2,107,120)(H2,108,129)(H,109,121)(H,110,132)(H,111,135)(H,112,122)(H,113,130)(H,114,134)(H,115,133)(H,116,136)(H,117,123)(H,118,131)(H,124,125)(H,126,127)/t71-,72+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,94+,95+,104+,105-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C LQQVSIJEPBBHNA-KDPVDSIJSA-N . PDC_00957 Inhibitor peptide 4 - Cholestanol conjugate 3 Investigative . 2102.62 . C104H176N14O30 645.73 2101.26768 2.7622 148 17 29 80 "InChI=1S/C104H176N14O30/c1-65(2)17-16-18-69(9)75-23-24-76-74-22-21-72-61-73(29-34-103(72,11)77(74)30-35-104(75,76)12)148-92(129)63-81(95(107)130)112-88(123)33-41-140-47-53-145-54-48-141-42-36-108-87(122)32-40-139-46-52-146-57-58-147-55-49-142-43-37-109-86(121)31-39-138-45-51-144-56-50-143-44-38-110-98(133)82(60-71-19-14-13-15-20-71)115-99(134)79(26-28-91(127)128)113-96(131)70(10)111-101(136)93(67(5)6)117-89(124)64-84(119)80(59-66(3)4)114-100(135)83(62-85(106)120)116-102(137)94(68(7)8)118-97(132)78(105)25-27-90(125)126/h13-15,19-20,65-70,72-84,93-94,119H,16-18,21-64,105H2,1-12H3,(H2,106,120)(H2,107,130)(H,108,122)(H,109,121)(H,110,133)(H,111,136)(H,112,123)(H,113,131)(H,114,135)(H,115,134)(H,116,137)(H,117,124)(H,118,132)(H,125,126)(H,127,128)/t69-,70+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,93+,94+,103+,104-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C BYMSDGYXDBFNGL-NINAXFMCSA-N . PDC_00958 Inhibitor peptide 8 - Cholestanol conjugate Investigative . 1608.038 . C82H134N12O20 513.69 1606.983735 3.6168 114 15 19 50 "InChI=1S/C82H134N12O20/c1-45(2)17-16-18-49(9)55-23-24-56-54-22-21-52-41-53(29-32-81(52,11)57(54)30-33-82(55,56)12)114-70(103)43-61(73(85)104)88-66(97)31-35-112-37-38-113-36-34-86-76(107)62(40-51-19-14-13-15-20-51)91-77(108)59(26-28-69(101)102)89-74(105)50(10)87-79(110)71(47(5)6)93-67(98)44-64(95)60(39-46(3)4)90-78(109)63(42-65(84)96)92-80(111)72(48(7)8)94-75(106)58(83)25-27-68(99)100/h13-15,19-20,45-50,52-64,71-72,95H,16-18,21-44,83H2,1-12H3,(H2,84,96)(H2,85,104)(H,86,107)(H,87,110)(H,88,97)(H,89,105)(H,90,109)(H,91,108)(H,92,111)(H,93,98)(H,94,106)(H,99,100)(H,101,102)" CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C JSCWVMVCPLTOKM-UHFFFAOYSA-N . PDC_00959 Inhibitor peptide 9 - Cholestanol conjugate 1 Investigative . 1872.356 . C94H158N12O26 569.07 1871.141023 3.7164 132 15 25 68 "InChI=1S/C94H158N12O26/c1-57(2)17-16-18-61(9)67-23-24-68-66-22-21-64-53-65(29-32-93(64,11)69(66)30-33-94(67,68)12)132-82(115)55-73(85(97)116)100-78(109)31-35-124-37-39-126-41-43-128-45-47-130-49-50-131-48-46-129-44-42-127-40-38-125-36-34-98-88(119)74(52-63-19-14-13-15-20-63)103-89(120)71(26-28-81(113)114)101-86(117)62(10)99-91(122)83(59(5)6)105-79(110)56-76(107)72(51-58(3)4)102-90(121)75(54-77(96)108)104-92(123)84(60(7)8)106-87(118)70(95)25-27-80(111)112/h13-15,19-20,57-62,64-76,83-84,107H,16-18,21-56,95H2,1-12H3,(H2,96,108)(H2,97,116)(H,98,119)(H,99,122)(H,100,109)(H,101,117)(H,102,121)(H,103,120)(H,104,123)(H,105,110)(H,106,118)(H,111,112)(H,113,114)/t61-,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,83+,84+,93+,94-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C PSDPOJQGNGGJFS-KXDLVMEESA-N . PDC_00960 Inhibitor peptide 9 - Cholestanol conjugate 2 Investigative . 1855.329 . C93H155N13O25 579.71 1854.125707 3.1895 131 16 24 65 "InChI=1S/C93H155N13O25/c1-55(2)17-16-18-59(9)65-23-24-66-64-22-21-62-51-63(29-33-92(62,11)67(64)30-34-93(65,66)12)131-81(116)53-71(84(96)117)100-77(110)32-38-126-42-46-130-47-43-127-39-35-97-76(109)31-37-125-41-45-129-48-44-128-40-36-98-87(120)72(50-61-19-14-13-15-20-61)103-88(121)69(26-28-80(114)115)101-85(118)60(10)99-90(123)82(57(5)6)105-78(111)54-74(107)70(49-56(3)4)102-89(122)73(52-75(95)108)104-91(124)83(58(7)8)106-86(119)68(94)25-27-79(112)113/h13-15,19-20,55-60,62-74,82-83,107H,16-18,21-54,94H2,1-12H3,(H2,95,108)(H2,96,117)(H,97,109)(H,98,120)(H,99,123)(H,100,110)(H,101,118)(H,102,122)(H,103,121)(H,104,124)(H,105,111)(H,106,119)(H,112,113)(H,114,115)/t59-,60+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,82+,83+,92+,93-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C ZUOGSOYSPOHCEK-GMXDORQYSA-N . PDC_00961 Inhibitor peptide 9 - Cholestanol conjugate 3 Investigative . 1784.25 . C90H150N12O24 550.61 1783.088594 3.6832 126 15 23 62 "InChI=1S/C90H150N12O24/c1-53(2)17-16-18-57(9)63-23-24-64-62-22-21-60-49-61(29-32-89(60,11)65(62)30-33-90(63,64)12)126-78(111)51-69(81(93)112)96-74(105)31-35-120-37-39-122-41-43-124-45-46-125-44-42-123-40-38-121-36-34-94-84(115)70(48-59-19-14-13-15-20-59)99-85(116)67(26-28-77(109)110)97-82(113)58(10)95-87(118)79(55(5)6)101-75(106)52-72(103)68(47-54(3)4)98-86(117)71(50-73(92)104)100-88(119)80(56(7)8)102-83(114)66(91)25-27-76(107)108/h13-15,19-20,53-58,60-72,79-80,103H,16-18,21-52,91H2,1-12H3,(H2,92,104)(H2,93,112)(H,94,115)(H,95,118)(H,96,105)(H,97,113)(H,98,117)(H,99,116)(H,100,119)(H,101,106)(H,102,114)(H,107,108)(H,109,110)/t57-,58+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,79+,80+,89+,90-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C MCZVIDGKTZXYDA-UMOQLDBNSA-N . PDC_00962 Inhibitor peptide 1 - Cholestanol conjugate 4 Investigative . 2595.186 . C126H216N16O40 777.77 2593.535976 1.8277 182 19 39 110 "InChI=1S/C126H216N16O40/c1-85(2)17-16-18-89(9)95-23-24-96-94-22-21-92-81-93(29-36-125(92,11)97(94)30-37-126(95,96)12)182-114(155)83-101(117(129)156)136-110(149)35-47-168-57-67-178-75-77-180-71-61-172-51-41-133-107(146)32-44-165-54-64-175-68-58-169-48-38-130-108(147)33-45-166-55-65-176-73-76-179-70-60-171-50-40-132-106(145)31-43-164-53-63-174-69-59-170-49-39-131-109(148)34-46-167-56-66-177-74-78-181-72-62-173-52-42-134-120(159)102(80-91-19-14-13-15-20-91)139-121(160)99(26-28-113(153)154)137-118(157)90(10)135-123(162)115(87(5)6)141-111(150)84-104(143)100(79-86(3)4)138-122(161)103(82-105(128)144)140-124(163)116(88(7)8)142-119(158)98(127)25-27-112(151)152/h13-15,19-21,85-90,93-104,115-116,143H,16-18,22-84,127H2,1-12H3,(H2,128,144)(H2,129,156)(H,130,147)(H,131,148)(H,132,145)(H,133,146)(H,134,159)(H,135,162)(H,136,149)(H,137,157)(H,138,161)(H,139,160)(H,140,163)(H,141,150)(H,142,158)(H,151,152)(H,153,154)/t89-,90+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,115+,116+,125+,126-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C OPPMXQRUVVIBMC-DVAOGHCDSA-N . PDC_00963 c(RGDfK) - Diethyl squarate conjugate 1 Investigative . 1153.211 . C49H76N12O20 501.67 1152.529883 -8.1486 81 17 22 37 "InChI=1S/C49H76N12O20/c50-49(51)55-12-6-10-29-45(74)57-24-35(65)58-32(22-38(68)69)48(77)61-31(21-28-7-2-1-3-8-28)47(76)60-30(46(75)59-29)9-4-5-11-52-36(66)26-80-19-17-78-15-13-53-37(67)27-81-20-18-79-16-14-54-39-40(44(73)43(39)72)56-23-33(63)41(70)42(71)34(64)25-62/h1-3,7-8,29-34,41-42,54,56,62-64,70-71H,4-6,9-27H2,(H,52,66)(H,53,67)(H,57,74)(H,58,65)(H,59,75)(H,60,76)(H,61,77)(H,68,69)(H4,50,51,55)/t29-,30-,31+,32-,33-,34+,41+,42+/m0/s1" NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNc2c(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)c2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O NC(N)=NCCCC1NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNc2c(NCC(O)C(O)C(O)C(O)CO)c(=O)c2=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O QMUJHHVRXBTSFR-XNFSDVRYSA-N . PDC_00964 c(RGDfK) - Diethyl squarate conjugate 2 Investigative . 2035.979 . C82H130N12O47 915.88 2034.815129 -19.2861 141 32 49 52 "InChI=1S/C82H130N12O47/c83-82(84)88-12-6-10-35-72(122)90-24-47(101)91-38(22-50(104)105)75(125)94-37(21-34-7-2-1-3-8-34)74(124)93-36(73(123)92-35)9-4-5-11-85-48(102)32-128-19-17-126-15-13-86-49(103)33-129-20-18-127-16-14-87-51-52(59(112)58(51)111)89-23-39(96)56(109)69(40(97)25-95)139-80-67(120)61(114)71(45(137-80)30-134-77-64(117)54(107)42(99)27-131-77)141-81-68(121)62(115)70(46(138-81)31-135-78-65(118)55(108)43(100)28-132-78)140-79-66(119)60(113)57(110)44(136-79)29-133-76-63(116)53(106)41(98)26-130-76/h1-3,7-8,35-46,53-57,60-71,76-81,87,89,95-100,106-110,113-121H,4-6,9-33H2,(H,85,102)(H,86,103)(H,90,122)(H,91,101)(H,92,123)(H,93,124)(H,94,125)(H,104,105)(H4,83,84,88)/t35-,36-,37+,38-,39-,40+,41+,42+,43+,44+,45+,46+,53-,54-,55-,56+,57+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,76+,77+,78+,79-,80-,81-/m0/s1" NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNc2c(NC[C@H](O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)CO)c(=O)c2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O NC(N)=NCCCC1NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNc2c(NCC(O)C(O)C(OC3OC(COC4OCC(O)C(O)C4O)C(OC4OC(COC5OCC(O)C(O)C5O)C(OC5OC(COC6OCC(O)C(O)C6O)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)CO)c(=O)c2=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O KCHLMFNEGQWYKZ-VHNDDLDTSA-N . PDC_00965 Endothelial cell epitope - Diethyl squarate conjugate Investigative . 1631.472 . C60H98N10O42 854.98 1630.584007 -21.0187 112 31 44 40 "InChI=1S/C60H98N10O42/c61-51(98)18(8-71)70-53(100)17(4-29(80)81)69-28(79)7-67-52(99)16(2-1-3-64-60(62)63)68-27(78)6-66-31-30(37(87)38(31)88)65-5-19(73)35(85)48(20(74)9-72)110-58-46(96)40(90)50(25(108-58)14-105-55-43(93)33(83)22(76)11-102-55)112-59-47(97)41(91)49(26(109-59)15-106-56-44(94)34(84)23(77)12-103-56)111-57-45(95)39(89)36(86)24(107-57)13-104-54-42(92)32(82)21(75)10-101-54/h16-26,32-36,39-50,54-59,65-66,71-77,82-86,89-97H,1-15H2,(H2,61,98)(H,67,99)(H,68,78)(H,69,79)(H,70,100)(H,80,81)(H4,62,63,64)/t16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,32-,33-,34-,35+,36+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,54+,55+,56+,57-,58-,59-/m0/s1" NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNc1c(NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)CO)c(=O)c1=O NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CNc1c(NCC(O)C(O)C(OC2OC(COC3OCC(O)C(O)C3O)C(OC3OC(COC4OCC(O)C(O)C4O)C(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)CO)c(=O)c1=O DRXCJTCQTZOTAD-NXSPTVPWSA-N . PDC_00966 "Tripeptide 17 - 1,5,9-Triazacyclododecane-1-acetic acid conjugate" Investigative . 907.163 . C49H74N6O10 185.15 906.5466426 6.8442 65 3 11 15 "InChI=1S/C49H74N6O10/c1-34(2)31-41(51-42(56)32-53-25-16-27-54(46(60)64-48(3,4)5)29-18-30-55(28-17-26-53)47(61)65-49(6,7)8)43(57)52-40(44(58)62-9)23-14-15-24-50-45(59)63-33-39-37-21-12-10-19-35(37)36-20-11-13-22-38(36)39/h10-13,19-22,34,39-41H,14-18,23-33H2,1-9H3,(H,50,59)(H,51,56)(H,52,57)/t40-,41-/m0/s1" COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 COC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 MDHPBXZMDZMUJT-YATWDLPUSA-N . PDC_00967 "Tripeptide 18 - 1,5,9-Triazacyclododecane-1-acetic acid conjugate" Investigative . 742.959 . C39H62N6O8 162.61 742.4629129 4.8592 53 3 9 10 "InChI=1S/C39H62N6O8/c1-27(2)23-31(34(47)42-32(35(48)51-9)24-28-25-40-30-16-11-10-15-29(28)30)41-33(46)26-43-17-12-19-44(36(49)52-38(3,4)5)21-14-22-45(20-13-18-43)37(50)53-39(6,7)8/h10-11,15-16,25,27,31-32,40H,12-14,17-24,26H2,1-9H3,(H,41,46)(H,42,47)/t31-,32-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 YADHKTYYOPRQNN-ACHIHNKUSA-N . PDC_00968 "Tripeptide 19 - 1,5,9-Triazacyclododecane-1-acetic acid conjugate" Investigative . 719.921 . C37H61N5O9 167.05 719.4469285 4.0835 51 3 10 10 "InChI=1S/C37H61N5O9/c1-26(2)23-29(32(45)39-30(33(46)49-9)24-27-13-15-28(43)16-14-27)38-31(44)25-40-17-10-19-41(34(47)50-36(3,4)5)21-12-22-42(20-11-18-40)35(48)51-37(6,7)8/h13-16,26,29-30,43H,10-12,17-25H2,1-9H3,(H,38,44)(H,39,45)/t29-,30-/m0/s1" COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 JMVCEGDERFPWQL-KYJUHHDHSA-N . PDC_00969 "Tripeptide 20 - 1,5,9-Triazacyclododecane-1-acetic acid conjugate" Investigative . 703.922 . C37H61N5O8 146.82 703.4520139 4.3779 50 2 9 10 "InChI=1S/C37H61N5O8/c1-27(2)24-29(32(44)39-30(33(45)48-9)25-28-16-11-10-12-17-28)38-31(43)26-40-18-13-20-41(34(46)49-36(3,4)5)22-15-23-42(21-14-19-40)35(47)50-37(6,7)8/h10-12,16-17,27,29-30H,13-15,18-26H2,1-9H3,(H,38,43)(H,39,44)/t29-,30-/m0/s1" COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 VSRYKZLSXHSMIN-KYJUHHDHSA-N . PDC_00970 "Tripeptide 21 - 1,5,9-Triazacyclododecane-1-acetic acid conjugate" Investigative . 643.823 . C31H57N5O9 167.05 643.4156284 2.1275 45 3 10 9 "InChI=1S/C31H57N5O9/c1-22(2)19-23(26(39)33-24(21-37)27(40)43-9)32-25(38)20-34-13-10-15-35(28(41)44-30(3,4)5)17-12-18-36(16-11-14-34)29(42)45-31(6,7)8/h22-24,37H,10-21H2,1-9H3,(H,32,38)(H,33,39)/t23-,24-/m0/s1" COC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 COC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 SDSVHHNDESHKCU-ZEQRLZLVSA-N . PDC_00971 "Tripeptide 22 - 1,5,9-Triazacyclododecane-1-acetic acid conjugate" Investigative . 627.824 . C31H57N5O8 146.82 627.4207138 3.1551 44 2 9 8 "InChI=1S/C31H57N5O8/c1-22(2)20-24(26(38)32-23(3)27(39)42-10)33-25(37)21-34-14-11-16-35(28(40)43-30(4,5)6)18-13-19-36(17-12-15-34)29(41)44-31(7,8)9/h22-24H,11-21H2,1-10H3,(H,32,38)(H,33,37)/t23-,24-/m0/s1" COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 COC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 YWJOFQFKYAJLLX-ZEQRLZLVSA-N . PDC_00972 "Tripeptide 23 - 1,5,9-Triazacyclododecane-1-acetic acid conjugate" Investigative . 613.797 . C30H55N5O8 146.82 613.4050637 2.7666 43 2 9 8 "InChI=1S/C30H55N5O8/c1-22(2)19-23(26(38)31-20-25(37)41-9)32-24(36)21-33-13-10-15-34(27(39)42-29(3,4)5)17-12-18-35(16-11-14-33)28(40)43-30(6,7)8/h22-23H,10-21H2,1-9H3,(H,31,38)(H,32,36)/t23-/m0/s1" COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 COC(=O)CNC(=O)C(CC(C)C)NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 HVIILKWHAZFUFO-QHCPKHFHSA-N . PDC_00973 "Tripeptide 24 - 1,5,9-Triazacyclododecane-1-acetic acid conjugate" Investigative . 557.689 . C26H47N5O8 146.82 557.3424635 1.3519 39 2 9 6 "InChI=1S/C26H47N5O8/c1-25(2,3)38-23(35)30-13-8-11-29(19-21(33)27-17-20(32)28-18-22(34)37-7)12-9-14-31(16-10-15-30)24(36)39-26(4,5)6/h8-19H2,1-7H3,(H,27,33)(H,28,32)" COC(=O)CNC(=O)CNC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 COC(=O)CNC(=O)CNC(=O)CN1CCCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CCC1 VIZWKIUNZPFSJH-UHFFFAOYSA-N . PDC_00974 Edotreotide (TOC) - DOTA tri(tert-butyl) ester conjugate Investigative . 1421.665 . C65H92N14O18S2 480.39 1420.615544 -3.4669 99 17 22 26 "InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1" C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1 RZHKDBRREKOZEW-AAXZNHDCSA-N . PDC_00975 TATE - DOTA tri(tert-butyl) ester conjugate Investigative . 1435.648 . C65H90N14O19S2 497.46 1434.594809 -3.3746 100 17 22 26 "InChI=1S/C65H90N14O19S2/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(=O)O QVFLVLMYXXNJDT-CSBVGUNJSA-N . PDC_00976 Hexapeptide 12 - DOTA tri(tert-butyl) ester conjugate Investigative . 1079.22 . C48H78N12O16 426.1 1078.565874 -4.2586 76 13 17 31 "InChI=1S/C48H78N12O16/c1-5-30(4)43(44(50)72)56-47(75)34(22-31-9-11-32(61)12-10-31)52-36(62)24-51-45(73)35(23-38(64)65)54-46(74)33(8-6-7-13-49)53-48(76)42(29(2)3)55-37(63)25-57-14-16-58(26-39(66)67)18-20-60(28-41(70)71)21-19-59(17-15-57)27-40(68)69/h9-12,29-30,33-35,42-43,61H,5-8,13-28,49H2,1-4H3,(H2,50,72)(H,51,73)(H,52,62)(H,53,76)(H,54,74)(H,55,63)(H,56,75)(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t30-,33-,34-,35-,42-,43-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O HKEPLMVRXMHUST-LTTAVLOWSA-N . PDC_00977 "Dodecapeptide - Coumarine, 7-Methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid conjugate 1" Investigative . 2255.464 . C104H151N21O35 893.48 2254.068146 -7.5468 160 29 36 64 "InChI=1S/C104H151N21O35/c1-51(2)43-68(124-91(144)63-46-60-32-35-62(153-8)47-71(60)156-99(63)152)96(149)116-53(4)89(142)120-66(27-20-41-112-104(108)109)94(147)121-64(25-17-18-39-110-75(129)28-15-16-29-76(130)118-61-33-30-57(31-34-61)38-42-154-102-86(160-100-83(138)81(136)78(133)56(7)155-100)85(80(135)73(50-127)158-102)159-101-84(139)82(137)79(134)72(49-126)157-101)95(148)125-70(45-59-23-13-10-14-24-59)98(151)122-67(36-37-77(131)132)93(146)115-55(6)90(143)123-69(44-58-21-11-9-12-22-58)97(150)117-54(5)88(141)119-65(26-19-40-111-103(106)107)92(145)114-52(3)87(140)113-48-74(105)128/h9-14,21-24,30-35,46-47,51-56,64-70,72-73,78-86,100-102,126-127,133-139H,15-20,25-29,36-45,48-50H2,1-8H3,(H2,105,128)(H,110,129)(H,113,140)(H,114,145)(H,115,146)(H,116,149)(H,117,150)(H,118,130)(H,119,141)(H,120,142)(H,121,147)(H,122,151)(H,123,143)(H,124,144)(H,125,148)(H,131,132)(H4,106,107,111)(H4,108,109,112)/t52-,53-,54-,55-,56-,64-,65-,66-,67-,68-,69-,70-,72+,73+,78+,79-,80-,81+,82-,83-,84+,85-,86+,100-,101-,102+/m0/s1" COc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)Nc3ccc(CCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCC(N)=O)c(=O)oc2c1 COc1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=O)CCCCC(=O)Nc3ccc(CCOC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(O)C(O)C4O)cc3)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc3ccccc3)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NCC(N)=O)c(=O)oc2c1 QLRXZCMYHBTGNV-ZDBZAPPFSA-N . PDC_00978 "Dodecapeptide - Coumarine, 7-Methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid conjugate 2" Investigative . 1759.961 . C84H115FN20O21 653.23 1758.852969 -1.4758 126 19 22 54 "InChI=1S/C84H115FN20O21/c1-46(2)40-61(104-74(115)55-43-53-33-34-54(124-7)44-65(53)126-82(55)123)79(120)97-48(4)72(113)100-59(29-21-39-93-84(89)90)77(118)101-57(27-18-19-37-91-67(107)31-16-17-32-69(110)125-64-30-15-14-26-56(64)85)78(119)105-63(42-52-24-12-9-13-25-52)81(122)102-60(35-36-68(108)109)76(117)96-50(6)73(114)103-62(41-51-22-10-8-11-23-51)80(121)98-49(5)71(112)99-58(28-20-38-92-83(87)88)75(116)95-47(3)70(111)94-45-66(86)106/h8-15,22-26,30,33-34,43-44,46-50,57-63H,16-21,27-29,31-32,35-42,45H2,1-7H3,(H2,86,106)(H,91,107)(H,94,111)(H,95,116)(H,96,117)(H,97,120)(H,98,121)(H,99,112)(H,100,113)(H,101,118)(H,102,122)(H,103,114)(H,104,115)(H,105,119)(H,108,109)(H4,87,88,92)(H4,89,90,93)/t47-,48-,49-,50-,57-,58-,59-,60-,61-,62-,63-/m0/s1" COc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)Oc3ccccc3F)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCC(N)=O)c(=O)oc2c1 COc1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=O)CCCCC(=O)Oc3ccccc3F)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc3ccccc3)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NCC(N)=O)c(=O)oc2c1 QZECIGIEQWMQHM-OKIKWKCFSA-N . PDC_00979 "Dodecapeptide - Coumarine, 7-Methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid conjugate 3" Investigative . 1806.005 . C86H118F2N20O21 653.23 1804.874847 -0.5565 129 19 22 56 "InChI=1S/C86H118F2N20O21/c1-47(2)41-63(107-76(118)56-44-54-34-35-55(127-7)45-66(54)128-84(56)126)81(123)100-49(4)74(116)103-61(31-22-40-96-86(92)93)79(121)104-59(29-18-19-38-94-68(110)32-16-8-9-17-33-70(113)129-71-57(87)27-20-28-58(71)88)80(122)108-65(43-53-25-14-11-15-26-53)83(125)105-62(36-37-69(111)112)78(120)99-51(6)75(117)106-64(42-52-23-12-10-13-24-52)82(124)101-50(5)73(115)102-60(30-21-39-95-85(90)91)77(119)98-48(3)72(114)97-46-67(89)109/h10-15,20,23-28,34-35,44-45,47-51,59-65H,8-9,16-19,21-22,29-33,36-43,46H2,1-7H3,(H2,89,109)(H,94,110)(H,97,114)(H,98,119)(H,99,120)(H,100,123)(H,101,124)(H,102,115)(H,103,116)(H,104,121)(H,105,125)(H,106,117)(H,107,118)(H,108,122)(H,111,112)(H4,90,91,95)(H4,92,93,96)/t48-,49-,50-,51-,59-,60-,61-,62-,63-,64-,65-/m0/s1" COc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)Oc3c(F)cccc3F)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCC(N)=O)c(=O)oc2c1 COc1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)Oc3c(F)cccc3F)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc3ccccc3)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NCC(N)=O)c(=O)oc2c1 PGEPNDKOFPBLNN-XTDWWUGJSA-N . PDC_00981 "Dodecapeptide - Coumarine, 7-Methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid conjugate 5" Investigative . 1795.941 . C84H113F3N20O21 653.23 1794.834125 -1.1976 128 19 22 54 "InChI=1S/C84H113F3N20O21/c1-44(2)36-61(106-74(117)53-39-51-29-30-52(126-7)40-64(51)128-82(53)125)79(122)99-46(4)72(115)102-59(26-19-35-95-84(91)92)77(120)103-57(24-16-17-33-93-67(109)27-14-15-28-69(112)127-65-42-55(86)54(85)41-56(65)87)78(121)107-63(38-50-22-12-9-13-23-50)81(124)104-60(31-32-68(110)111)76(119)98-48(6)73(116)105-62(37-49-20-10-8-11-21-49)80(123)100-47(5)71(114)101-58(25-18-34-94-83(89)90)75(118)97-45(3)70(113)96-43-66(88)108/h8-13,20-23,29-30,39-42,44-48,57-63H,14-19,24-28,31-38,43H2,1-7H3,(H2,88,108)(H,93,109)(H,96,113)(H,97,118)(H,98,119)(H,99,122)(H,100,123)(H,101,114)(H,102,115)(H,103,120)(H,104,124)(H,105,116)(H,106,117)(H,107,121)(H,110,111)(H4,89,90,94)(H4,91,92,95)/t45-,46-,47-,48-,57-,58-,59-,60-,61-,62-,63-/m0/s1" COc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)Oc3cc(F)c(F)cc3F)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCC(N)=O)c(=O)oc2c1 COc1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=O)CCCCC(=O)Oc3cc(F)c(F)cc3F)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc3ccccc3)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NCC(N)=O)c(=O)oc2c1 ZROWSJALYKHNOA-GXIPQKELSA-N . PDC_00983 "Dodecapeptide - Coumarine, 7-Methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid conjugate 6" Investigative . 1777.951 . C84H114F2N20O21 653.23 1776.843547 -1.3367 127 19 22 54 "InChI=1S/C84H114F2N20O21/c1-45(2)38-61(105-74(116)55-41-52-29-31-54(125-7)43-65(52)127-82(55)124)79(121)98-47(4)72(114)101-59(26-19-37-94-84(90)91)77(119)102-57(24-16-17-35-92-67(108)27-14-15-28-69(111)126-64-33-30-53(85)42-56(64)86)78(120)106-63(40-51-22-12-9-13-23-51)81(123)103-60(32-34-68(109)110)76(118)97-49(6)73(115)104-62(39-50-20-10-8-11-21-50)80(122)99-48(5)71(113)100-58(25-18-36-93-83(88)89)75(117)96-46(3)70(112)95-44-66(87)107/h8-13,20-23,29-31,33,41-43,45-49,57-63H,14-19,24-28,32,34-40,44H2,1-7H3,(H2,87,107)(H,92,108)(H,95,112)(H,96,117)(H,97,118)(H,98,121)(H,99,122)(H,100,113)(H,101,114)(H,102,119)(H,103,123)(H,104,115)(H,105,116)(H,106,120)(H,109,110)(H4,88,89,93)(H4,90,91,94)/t46-,47-,48-,49-,57-,58-,59-,60-,61-,62-,63-/m0/s1" COc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)Oc3ccc(F)cc3F)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCC(N)=O)c(=O)oc2c1 COc1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=O)CCCCC(=O)Oc3ccc(F)cc3F)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc3ccccc3)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NCC(N)=O)c(=O)oc2c1 GCRDNKMUTLOERL-RMWOJUSWSA-N . PDC_00984 "Dodecapeptide - Coumarine, 7-Methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid conjugate 7" Investigative . 1537.746 . C72H104N20O18 623.85 1536.783746 -3.9384 110 19 20 47 "InChI=1S/C72H104N20O18/c1-38(2)32-52(91-62(100)47-35-45-25-26-46(109-7)36-55(45)110-70(47)108)67(105)84-40(4)60(98)87-50(24-17-31-80-72(77)78)65(103)88-48(22-14-15-29-73)66(104)92-54(34-44-20-12-9-13-21-44)69(107)89-51(27-28-57(94)95)64(102)83-42(6)61(99)90-53(33-43-18-10-8-11-19-43)68(106)85-41(5)59(97)86-49(23-16-30-79-71(75)76)63(101)82-39(3)58(96)81-37-56(74)93/h8-13,18-21,25-26,35-36,38-42,48-54H,14-17,22-24,27-34,37,73H2,1-7H3,(H2,74,93)(H,81,96)(H,82,101)(H,83,102)(H,84,105)(H,85,106)(H,86,97)(H,87,98)(H,88,103)(H,89,107)(H,90,99)(H,91,100)(H,92,104)(H,94,95)(H4,75,76,79)(H4,77,78,80)/t39-,40-,41-,42-,48-,49-,50-,51-,52-,53-,54-/m0/s1" COc1ccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCC(N)=O)c(=O)oc2c1 COc1ccc2cc(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc3ccccc3)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NCC(N)=O)c(=O)oc2c1 DMQZKZXWUUWSPF-AZMIHLOHSA-N . PDC_00985 Melanocortin receptor 1 (MC1R) antagonist peptide 1 - P-Coumaric acid conjugate Investigative . . . . . . . . . . . . . . . . PDC_00986 Melanocortin receptor 1 (MC1R) antagonist peptide 2 - P-Coumaric acid conjugate Investigative . . . . . . . . . . . . . . . . PDC_00987 Melanocortin receptor 1 (MC1R) antagonist peptide 3 - P-Coumaric acid conjugate 1 Investigative . . . . . . . . . . . . . . . . PDC_00988 Melanocortin receptor 1 (MC1R) antagonist peptide 4 - P-Coumaric acid conjugate Investigative . . . . . . . . . . . . . . . . PDC_00989 Melanocortin receptor 1 (MC1R) antagonist peptide 5 - P-Coumaric acid conjugate 1 Investigative . . . . . . . . . . . . . . . . PDC_00990 Melanocortin receptor 1 (MC1R) antagonist peptide 3 - P-Coumaric acid conjugate 2 Investigative . 390.444 . C18H26N6O4 185.92 390.2015533 -1.0662 28 6 5 10 "InChI=1S/C18H26N6O4/c1-11(23-15(26)9-6-12-4-7-13(25)8-5-12)17(28)24-14(16(19)27)3-2-10-22-18(20)21/h4-9,11,14,25H,2-3,10H2,1H3,(H2,19,27)(H,23,26)(H,24,28)(H4,20,21,22)/t11-,14-/m0/s1" C[C@H](NC(=O)C=Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CC(NC(=O)C=Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(N)=O UPTZYSQHNIUOSG-FZMZJTMJSA-N . PDC_00991 Melanocortin receptor 1 (MC1R) antagonist peptide 6 - P-Coumaric acid conjugate 1 Investigative . 586.694 . C28H42N8O6 235.33 586.3227311 -0.9344 42 7 7 14 "InChI=1S/C28H42N8O6/c1-16(2)23(35-22(38)13-10-18-8-11-19(37)12-9-18)26(41)33-17(3)25(40)34-20(6-4-14-32-28(30)31)27(42)36-15-5-7-21(36)24(29)39/h8-13,16-17,20-21,23,37H,4-7,14-15H2,1-3H3,(H2,29,39)(H,33,41)(H,34,40)(H,35,38)(H4,30,31,32)/t17-,20-,21-,23-/m0/s1" CC(C)[C@H](NC(=O)C=Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O CC(NC(=O)C(NC(=O)C=Cc1ccc(O)cc1)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(N)=O WKNDOOGLZGUVPD-GCBQAYLCSA-N . PDC_00992 Melanocortin receptor 1 (MC1R) antagonist peptide 5 - P-Coumaric acid conjugate 2 Investigative . 617.752 . C29H47N9O6 270.14 617.3649302 -1.3116 44 9 8 19 "InChI=1S/C29H47N9O6/c1-17(2)24(28(44)35-18(3)26(42)37-21(25(31)41)8-6-16-34-29(32)33)38-27(43)22(7-4-5-15-30)36-23(40)14-11-19-9-12-20(39)13-10-19/h9-14,17-18,21-22,24,39H,4-8,15-16,30H2,1-3H3,(H2,31,41)(H,35,44)(H,36,40)(H,37,42)(H,38,43)(H4,32,33,34)/t18-,21-,22-,24-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)C=Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C=Cc1ccc(O)cc1)C(C)C)C(=O)NC(CCCN=C(N)N)C(N)=O VXUDERRFOMGHOR-CKLTXHEASA-N . PDC_00993 Melanocortin receptor 1 (MC1R) antagonist peptide 5 - Caffeic acid conjugate 1 Investigative . 433.465 . C20H27N5O6 191.57 433.1961336 -0.275 31 6 6 9 "InChI=1S/C20H27N5O6/c21-20(22)23-9-1-3-13(18(29)25-10-2-4-14(25)19(30)31)24-17(28)8-6-12-5-7-15(26)16(27)11-12/h5-8,11,13-14,26-27H,1-4,9-10H2,(H,24,28)(H,30,31)(H4,21,22,23)/t13-,14-/m0/s1" NC(N)=NCCC[C@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N1CCC[C@H]1C(=O)O NC(N)=NCCCC(NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N1CCCC1C(=O)O MFINBCOTHYSGKO-KBPBESRZSA-N . PDC_00994 Melanocortin receptor 1 (MC1R) antagonist peptide 6 - Caffeic acid conjugate Investigative . 603.677 . C28H41N7O8 249.77 603.3016613 -0.6295 43 8 8 14 "InChI=1S/C28H41N7O8/c1-15(2)23(34-22(38)11-9-17-8-10-20(36)21(37)14-17)25(40)32-16(3)24(39)33-18(6-4-12-31-28(29)30)26(41)35-13-5-7-19(35)27(42)43/h8-11,14-16,18-19,23,36-37H,4-7,12-13H2,1-3H3,(H,32,40)(H,33,39)(H,34,38)(H,42,43)(H4,29,30,31)/t16-,18-,19-,23-/m0/s1" CC(C)[C@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O CC(NC(=O)C(NC(=O)C=Cc1ccc(O)c(O)c1)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O HGJTWCLRBSAANA-JPHBTFASSA-N . PDC_00995 Melanocortin receptor 1 (MC1R) antagonist peptide 7 - Caffeic acid conjugate 1 Investigative . 407.427 . C18H25N5O6 200.36 407.1804835 -0.7613 29 7 6 10 "InChI=1S/C18H25N5O6/c1-10(16(27)23-12(17(28)29)3-2-8-21-18(19)20)22-15(26)7-5-11-4-6-13(24)14(25)9-11/h4-7,9-10,12,24-25H,2-3,8H2,1H3,(H,22,26)(H,23,27)(H,28,29)(H4,19,20,21)/t10-,12-/m0/s1" C[C@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)NC(CCCN=C(N)N)C(=O)O GJWIRYKPOXHCDZ-JQWIXIFHSA-N . PDC_00996 Melanocortin receptor 1 (MC1R) antagonist peptide 8 - Caffeic acid conjugate 3 Investigative . 506.56 . C23H34N6O7 229.46 506.2488974 -0.6205 36 8 7 13 "InChI=1S/C23H34N6O7/c1-12(2)19(29-18(32)9-7-14-6-8-16(30)17(31)11-14)21(34)27-13(3)20(33)28-15(22(35)36)5-4-10-26-23(24)25/h6-9,11-13,15,19,30-31H,4-5,10H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)(H,35,36)(H4,24,25,26)/t13-,15-,19-/m0/s1" CC(C)[C@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(NC(=O)C(NC(=O)C=Cc1ccc(O)c(O)c1)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O ZEQBZISUOKCYTE-RFUYNDQBSA-N . PDC_00997 Melanocortin receptor 1 (MC1R) antagonist peptide 5 - Caffeic acid conjugate 2 Investigative . 634.735 . C29H46N8O8 284.58 634.3438604 -1.0067 45 10 9 19 "InChI=1S/C29H46N8O8/c1-16(2)24(27(43)34-17(3)25(41)36-20(28(44)45)8-6-14-33-29(31)32)37-26(42)19(7-4-5-13-30)35-23(40)12-10-18-9-11-21(38)22(39)15-18/h9-12,15-17,19-20,24,38-39H,4-8,13-14,30H2,1-3H3,(H,34,43)(H,35,40)(H,36,41)(H,37,42)(H,44,45)(H4,31,32,33)/t17-,19-,20-,24-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C=Cc1ccc(O)c(O)c1)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O NVRDODZWIQHJPB-CDSYHYPYSA-N . PDC_00998 Melanocortin receptor 1 (MC1R) antagonist peptide 7 - Caffeic acid conjugate 2 Investigative . 406.443 . C18H26N6O5 206.15 406.1964679 -1.3606 29 7 6 10 "InChI=1S/C18H26N6O5/c1-10(17(29)24-12(16(19)28)3-2-8-22-18(20)21)23-15(27)7-5-11-4-6-13(25)14(26)9-11/h4-7,9-10,12,25-26H,2-3,8H2,1H3,(H2,19,28)(H,23,27)(H,24,29)(H4,20,21,22)/t10-,12-/m0/s1" C[C@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CC(NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)NC(CCCN=C(N)N)C(N)=O GTCWTNZFPXQYPI-JQWIXIFHSA-N . PDC_00999 Melanocortin receptor 1 (MC1R) antagonist peptide 8 - Caffeic acid conjugate 4 Investigative . 505.576 . C23H35N7O6 235.25 505.2648818 -1.2198 36 8 7 13 "InChI=1S/C23H35N7O6/c1-12(2)19(30-18(33)9-7-14-6-8-16(31)17(32)11-14)22(36)28-13(3)21(35)29-15(20(24)34)5-4-10-27-23(25)26/h6-9,11-13,15,19,31-32H,4-5,10H2,1-3H3,(H2,24,34)(H,28,36)(H,29,35)(H,30,33)(H4,25,26,27)/t13-,15-,19-/m0/s1" CC(C)[C@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CC(NC(=O)C(NC(=O)C=Cc1ccc(O)c(O)c1)C(C)C)C(=O)NC(CCCN=C(N)N)C(N)=O CFBLEMHOAGJZRH-RFUYNDQBSA-N . PDC_01000 Melanocortin receptor 1 (MC1R) antagonist peptide 5 - Caffeic acid conjugate 3 Investigative . 633.751 . C29H47N9O7 290.37 633.3598448 -1.606 45 10 9 19 "InChI=1S/C29H47N9O7/c1-16(2)24(28(45)35-17(3)26(43)37-19(25(31)42)8-6-14-34-29(32)33)38-27(44)20(7-4-5-13-30)36-23(41)12-10-18-9-11-21(39)22(40)15-18/h9-12,15-17,19-20,24,39-40H,4-8,13-14,30H2,1-3H3,(H2,31,42)(H,35,45)(H,36,41)(H,37,43)(H,38,44)(H4,32,33,34)/t17-,19-,20-,24-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C=Cc1ccc(O)c(O)c1)C(C)C)C(=O)NC(CCCN=C(N)N)C(N)=O WAPLFBCKONYFPZ-CDSYHYPYSA-N . PDC_01001 Melanocortin receptor 1 (MC1R) antagonist peptide 6 - P-Coumaric acid conjugate 2 Investigative . 587.678 . C28H41N7O7 229.54 587.3067467 -0.3351 42 7 7 14 "InChI=1S/C28H41N7O7/c1-16(2)23(34-22(37)13-10-18-8-11-19(36)12-9-18)25(39)32-17(3)24(38)33-20(6-4-14-31-28(29)30)26(40)35-15-5-7-21(35)27(41)42/h8-13,16-17,20-21,23,36H,4-7,14-15H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)(H,41,42)(H4,29,30,31)/t17-,20-,21-,23-/m0/s1" CC(C)[C@H](NC(=O)C=Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O CC(NC(=O)C(NC(=O)C=Cc1ccc(O)cc1)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O OOUZZDGXGPJPNA-GCBQAYLCSA-N . PDC_01002 Melanocortin receptor 1 (MC1R) antagonist peptide 8 - P-Coumaric acid conjugate Investigative . 489.577 . C23H35N7O5 215.02 489.2699672 -0.9254 35 7 6 13 "InChI=1S/C23H35N7O5/c1-13(2)19(30-18(32)11-8-15-6-9-16(31)10-7-15)22(35)28-14(3)21(34)29-17(20(24)33)5-4-12-27-23(25)26/h6-11,13-14,17,19,31H,4-5,12H2,1-3H3,(H2,24,33)(H,28,35)(H,29,34)(H,30,32)(H4,25,26,27)/t14-,17-,19-/m0/s1" CC(C)[C@H](NC(=O)C=Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CC(NC(=O)C(NC(=O)C=Cc1ccc(O)cc1)C(C)C)C(=O)NC(CCCN=C(N)N)C(N)=O MBXUCEWPXYOVNL-FNHZYXHNSA-N . PDC_01003 Activable cell-penetrating peptide (ACCP) - Doxorubicin conjugate Investigative . 3589.844 . C145H230N56O50S 1778.96 3587.689703 -25.26259 252 58 56 112 "InChI=1S/C145H230N56O50S/c1-64(2)43-81(198-133(244)87-29-18-41-200(87)102(214)61-182-122(233)85(48-106(221)222)189-98(210)58-176-95(207)55-180-121(232)84(47-105(219)220)188-97(209)57-175-94(206)54-179-120(231)83(46-104(217)218)187-96(208)56-174-93(205)53-178-118(229)70(146)45-103(215)216)119(230)181-60-100(212)186-82(44-65(3)4)132(243)183-66(5)117(228)177-59-99(211)184-71(20-9-32-165-136(147)148)123(234)190-72(21-10-33-166-137(149)150)124(235)191-73(22-11-34-167-138(151)152)125(236)192-74(23-12-35-168-139(153)154)126(237)193-75(24-13-36-169-140(155)156)127(238)194-76(25-14-37-170-141(157)158)128(239)195-77(26-15-38-171-142(159)160)129(240)196-78(27-16-39-172-143(161)162)130(241)197-79(28-17-40-173-144(163)164)131(242)199-86(135(246)247)63-252-90-50-101(213)201(134(90)245)42-31-92(204)185-80-49-107(250-67(6)112(80)223)251-89-52-145(248,91(203)62-202)51-69-109(89)116(227)111-110(114(69)225)113(224)68-19-8-30-88(249-7)108(68)115(111)226/h8,19,30,64-67,70-87,89-90,107,112,202,223,225,227,248H,9-18,20-29,31-63,146H2,1-7H3,(H,174,205)(H,175,206)(H,176,207)(H,177,228)(H,178,229)(H,179,231)(H,180,232)(H,181,230)(H,182,233)(H,183,243)(H,184,211)(H,185,204)(H,186,212)(H,187,208)(H,188,209)(H,189,210)(H,190,234)(H,191,235)(H,192,236)(H,193,237)(H,194,238)(H,195,239)(H,196,240)(H,197,241)(H,198,244)(H,199,242)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,246,247)(H4,147,148,165)(H4,149,150,166)(H4,151,152,167)(H4,153,154,168)(H4,155,156,169)(H4,157,158,170)(H4,159,160,171)(H4,161,162,172)(H4,163,164,173)/t66-,67-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86-,87-,89-,90?,107-,112+,145-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O)C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CCN2C(=O)CC(SCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O)C2=O)C(O)C(C)O1 UXRTWRPPKHIODT-PEENLXOHSA-N . PDC_01004 Antibacterial peptide 1 - Cephalothin conjugate Investigative . 1644.96 . C75H105N25O14S2 627.32 1643.771425 -0.6759 116 19 21 45 "InChI=1S/C75H105N25O14S2/c1-38(2)27-52(93-67(108)56(22-13-25-85-74(81)82)99-35-44(97-98-99)34-88-75(113)114-36-43-37-116-70-59(69(110)100(70)60(43)71(111)112)95-57(101)31-45-15-14-26-115-45)63(104)92-55(30-42-33-87-49-19-10-8-17-47(42)49)66(107)96-58(40(5)6)68(109)94-53(28-39(3)4)64(105)91-54(29-41-32-86-48-18-9-7-16-46(41)48)65(106)90-51(21-12-24-84-73(79)80)62(103)89-50(61(76)102)20-11-23-83-72(77)78/h7-10,14-19,26,32-33,35,38-40,50-56,58-59,70,86-87H,11-13,20-25,27-31,34,36-37H2,1-6H3,(H2,76,102)(H,88,113)(H,89,103)(H,90,106)(H,91,105)(H,92,104)(H,93,108)(H,94,109)(H,95,101)(H,96,107)(H,111,112)(H4,77,78,83)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,58-,59-,70-/m1/s1" CC(C)C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)n1cc(CNC(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nn1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O)C(C)C CC(C)CC(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)n1cc(CNC(=O)OCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)nn1)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O USJHTVPCDJDOTQ-BBHWXVDRSA-N . PDC_01005 Antibacterial peptide 2 - Cephalothin conjugate 1 Investigative . 2166.716 . C106H152N22O21S3 632.84 2165.066453 10.22156 152 14 27 43 "InChI=1S/C106H152N22O21S3/c1-54(2)45-76(117-91(131)75(122-126-111)39-34-44-114-99(110)125-152(143,144)88-62(12)59(9)85-72(65(88)15)51-106(26,27)147-85)92(132)119-79(48-67-53-128(101(138)149-103(19,20)21)81-41-31-29-36-69(67)81)95(135)121-82(56(5)6)96(136)120-77(46-55(3)4)93(133)118-78(47-66-52-127(100(137)148-102(16,17)18)80-40-30-28-35-68(66)80)94(134)116-74(38-33-43-113-98(109)124-151(141,142)87-61(11)58(8)84-71(64(87)14)50-105(24,25)146-84)90(130)115-73(89(107)129)37-32-42-112-97(108)123-150(139,140)86-60(10)57(7)83-70(63(86)13)49-104(22,23)145-83/h28-31,35-36,40-41,52-56,73-79,82H,32-34,37-39,42-51H2,1-27H3,(H2,107,129)(H,115,130)(H,116,134)(H,117,131)(H,118,133)(H,119,132)(H,120,136)(H,121,135)(H3,108,112,123)(H3,109,113,124)(H3,110,114,125)/t73-,74-,75-,76-,77-,78-,79-,82-/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]([N-][N+]#N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@H](CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)N[C@H](CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC([N-][N+]#N)C(=O)NC(CC(C)C)C(=O)NC(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)NC(CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 VXGBKHLIPPPHEB-WIGLELATSA-N . PDC_01006 Antibacterial peptide 2 - Cephalothin conjugate 2 Investigative . 2140.718 . C106H154N20O21S3 616.61 2139.075955 9.03848 150 15 27 42 "InChI=1S/C106H154N20O21S3/c1-54(2)45-76(117-90(128)73(107)37-32-42-112-97(109)122-148(137,138)86-60(10)57(7)83-70(63(86)13)49-104(22,23)143-83)92(130)119-79(48-67-53-126(101(136)147-103(19,20)21)81-41-31-29-36-69(67)81)95(133)121-82(56(5)6)96(134)120-77(46-55(3)4)93(131)118-78(47-66-52-125(100(135)146-102(16,17)18)80-40-30-28-35-68(66)80)94(132)116-75(39-34-44-114-99(111)124-150(141,142)88-62(12)59(9)85-72(65(88)15)51-106(26,27)145-85)91(129)115-74(89(108)127)38-33-43-113-98(110)123-149(139,140)87-61(11)58(8)84-71(64(87)14)50-105(24,25)144-84/h28-31,35-36,40-41,52-56,73-79,82H,32-34,37-39,42-51,107H2,1-27H3,(H2,108,127)(H,115,129)(H,116,132)(H,117,128)(H,118,131)(H,119,130)(H,120,134)(H,121,133)(H3,109,112,122)(H3,110,113,123)(H3,111,114,124)/t73-,74-,75-,76-,77-,78-,79-,82-/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@H](CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)N[C@H](CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)NC(CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 RTVWIVCTZSOOHO-WIGLELATSA-N . PDC_01007 "GranF2 granulysin - Coumarone derivative TB5, antitubercular drug conjugate" Investigative . 3522.081 . C153H234N52O39S3 1530.53 3519.708789 -15.4798 247 51 50 113 "InChI=1S/C153H234N52O39S3/c1-79(2)119(201-115(213)41-16-42-118(217)243-65-64-204-60-62-205(63-61-204)74-89-110(210)49-47-88-122(218)112(244-123(88)89)40-15-28-84-27-11-14-39-111(84)242-6)143(238)199-108(77-245)141(236)188-97(37-23-58-178-152(168)169)132(227)203-121(81(5)208)142(237)181-73-116(214)182-91(31-17-52-172-146(156)157)124(219)197-106(75-206)138(233)186-95(35-21-56-176-150(164)165)127(222)194-103(69-85-72-180-90-30-13-12-29-87(85)90)135(230)185-94(34-20-55-175-149(162)163)129(224)196-105(71-117(215)216)137(232)202-120(80(3)4)144(239)200-109(78-246)140(235)187-96(36-22-57-177-151(166)167)128(223)195-104(70-114(155)212)136(231)193-101(67-82-25-9-8-10-26-82)134(229)190-99(51-66-247-7)131(226)184-92(32-18-53-173-147(158)159)125(220)183-93(33-19-54-174-148(160)161)126(221)192-102(68-83-43-45-86(209)46-44-83)133(228)189-98(48-50-113(154)211)130(225)198-107(76-207)139(234)191-100(145(240)241)38-24-59-179-153(170)171/h8-15,25-30,39-40,43-47,49,72,79-81,91-109,119-121,180,206-210,245-246H,16-24,31-38,41-42,48,50-71,73-78H2,1-7H3,(H2,154,211)(H2,155,212)(H,181,237)(H,182,214)(H,183,220)(H,184,226)(H,185,230)(H,186,233)(H,187,235)(H,188,236)(H,189,228)(H,190,229)(H,191,234)(H,192,221)(H,193,231)(H,194,222)(H,195,223)(H,196,224)(H,197,219)(H,198,225)(H,199,238)(H,200,239)(H,201,213)(H,202,232)(H,203,227)(H,215,216)(H,240,241)(H4,156,157,172)(H4,158,159,173)(H4,160,161,174)(H4,162,163,175)(H4,164,165,176)(H4,166,167,177)(H4,168,169,178)(H4,170,171,179)/t81-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,119+,120+,121+/m1/s1" COc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN2CCN(CCOC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)CC2)C1=O COc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN2CCN(CCOC(=O)CCCC(=O)NC(C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(Cc3ccccc3)C(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)C(C)O)C(C)C)CC2)C1=O QOXRBGZNYFUVIZ-ARRYLFMISA-N . PDC_01008 "OT20 tuftsin - Coumarone derivative TB5, antitubercular drug conjugate" Investigative . 2597.104 . C122H198N30O32 961.76 2595.478844 -7.7095 184 30 41 84 "InChI=1S/C122H198N30O32/c1-73(153)101(143-95(158)46-25-47-100(164)183-67-66-147-62-64-148(65-63-147)72-79-92(157)49-48-78-105(165)94(184-106(78)79)45-24-31-77-30-6-7-44-93(77)182-5)115(174)139-84(36-12-20-54-127)119(178)149-58-26-40-88(149)111(170)135-80(32-8-16-50-123)107(166)131-68-96(159)144-102(74(2)154)116(175)140-85(37-13-21-55-128)120(179)150-59-27-41-89(150)112(171)136-81(33-9-17-51-124)108(167)132-69-97(160)145-103(75(3)155)117(176)141-86(38-14-22-56-129)121(180)151-60-28-42-90(151)113(172)137-82(34-10-18-52-125)109(168)133-70-98(161)146-104(76(4)156)118(177)142-87(39-15-23-57-130)122(181)152-61-29-43-91(152)114(173)138-83(35-11-19-53-126)110(169)134-71-99(162)163/h6-7,24,30-31,44-45,48-49,73-76,80-91,101-104,153-157H,8-23,25-29,32-43,46-47,50-72,123-130H2,1-5H3,(H,131,166)(H,132,167)(H,133,168)(H,134,169)(H,135,170)(H,136,171)(H,137,172)(H,138,173)(H,139,174)(H,140,175)(H,141,176)(H,142,177)(H,143,158)(H,144,159)(H,145,160)(H,146,161)(H,162,163)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,101+,102+,103+,104+/m1/s1" COc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN2CCN(CCOC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)CC2)C1=O COc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN2CCN(CCOC(=O)CCCC(=O)NC(C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NCC(=O)O)C(C)O)C(C)O)C(C)O)C(C)O)CC2)C1=O DFJDYLAVKDMPER-WPGCPPPASA-N . PDC_01009 "CIBR peptide (Intercellular adhesion molecule-1 (ICAM-1) fragment), monomer 1 - Methotrexate conjugate 1" Investigative . 1610.848 . C68H103N23O19S2 655.81 1609.7242 -5.5552 112 20 27 21 "InChI=1S/C68H103N23O19S2/c1-31(2)23-40-57(100)85-49(33(5)6)62(105)87-50(34(7)93)60(103)77-27-47(97)80-42(65(109)110)30-111-112-68(8,9)52(84-44(94)20-19-39(64(107)108)82-55(98)35-15-17-37(18-16-35)90(10)28-36-24-75-54-51(78-36)53(69)88-67(72)89-54)63(106)91-22-12-14-43(91)59(102)81-38(13-11-21-73-66(70)71)56(99)76-25-45(95)74-26-46(96)79-41(29-92)58(101)86-48(32(3)4)61(104)83-40/h15-18,24,31-34,38-43,48-50,52,92-93H,11-14,19-23,25-30H2,1-10H3,(H,74,95)(H,76,99)(H,77,103)(H,79,96)(H,80,97)(H,81,102)(H,82,98)(H,83,104)(H,84,94)(H,85,100)(H,86,101)(H,87,105)(H,107,108)(H,109,110)(H4,70,71,73)(H4,69,72,75,88,89)/t34-,38+,39+,40+,41+,42+,43+,48+,49+,50+,52-/m1/s1" CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O CC(C)CC1NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(NC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSCC(C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)C)NC1=O QAOMUCVYJUTKMT-HUHBQQKGSA-N . PDC_01010 "CIBR peptide (Intercellular adhesion molecule-1 (ICAM-1) fragment), dimer - Methotrexate conjugate 1" Investigative . 3221.696 . C136H206N46O38S4 1311.62 3219.4484 -11.1104 224 40 54 42 "InChI=1S/C136H206N46O38S4/c1-61(2)45-79-113(199)169-97(65(9)10)123(209)173-99(67(13)185)119(205)153-53-93(193)159-83(129(217)218)59-221-223-135(15,16)103(167-87(187)39-37-77(127(213)214)163-109(195)69-29-33-73(34-30-69)179(19)55-71-47-149-107-101(155-71)105(137)175-133(143)177-107)125(211)182-44-24-28-86(182)118(204)162-76(26-22-42-146-132(141)142)112(198)152-50-90(190)148-52-92(192)158-82(58-184)116(202)172-96(64(7)8)122(208)166-80(46-62(3)4)114(200)170-98(66(11)12)124(210)174-100(68(14)186)120(206)154-54-94(194)160-84(130(219)220)60-222-224-136(17,18)104(168-88(188)40-38-78(128(215)216)164-110(196)70-31-35-74(36-32-70)180(20)56-72-48-150-108-102(156-72)106(138)176-134(144)178-108)126(212)181-43-23-27-85(181)117(203)161-75(25-21-41-145-131(139)140)111(197)151-49-89(189)147-51-91(191)157-81(57-183)115(201)171-95(63(5)6)121(207)165-79/h29-36,47-48,61-68,75-86,95-100,103-104,183-186H,21-28,37-46,49-60H2,1-20H3,(H,147,189)(H,148,190)(H,151,197)(H,152,198)(H,153,205)(H,154,206)(H,157,191)(H,158,192)(H,159,193)(H,160,194)(H,161,203)(H,162,204)(H,163,195)(H,164,196)(H,165,207)(H,166,208)(H,167,187)(H,168,188)(H,169,199)(H,170,200)(H,171,201)(H,172,202)(H,173,209)(H,174,210)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H4,139,140,145)(H4,141,142,146)(H4,137,143,149,175,177)(H4,138,144,150,176,178)/t67-,68-,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,95+,96+,97+,98+,99+,100+,103-,104-/m1/s1" CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O CC(C)CC1NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(NC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSCC(C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(NC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSCC(C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)C)NC1=O PTCPXMNIVDJYEZ-UEZLZIPWSA-N . PDC_01011 "CIBR peptide (Intercellular adhesion molecule-1 (ICAM-1) fragment), dimer - Methotrexate conjugate 2" Investigative . 3239.711 . C136H208N46O39S4 1331.85 3237.458965 -11.3694 225 42 55 92 "InChI=1S/C136H208N46O39S4/c1-61(2)45-79(113(199)169-97(65(9)10)123(209)173-99(67(13)185)119(205)153-53-93(193)159-83(59-222)129(217)218)165-121(207)95(63(5)6)171-116(202)82(58-184)158-92(192)52-148-90(190)50-152-112(198)76(26-22-42-146-132(141)142)162-118(204)86-28-24-44-182(86)126(212)104(168-88(188)40-38-78(128(215)216)164-110(196)70-31-35-74(36-32-70)180(20)56-72-48-150-108-102(156-72)106(138)176-134(144)178-108)136(17,18)225-223-60-84(130(219)220)160-94(194)54-154-120(206)100(68(14)186)174-124(210)98(66(11)12)170-114(200)80(46-62(3)4)166-122(208)96(64(7)8)172-115(201)81(57-183)157-91(191)51-147-89(189)49-151-111(197)75(25-21-41-145-131(139)140)161-117(203)85-27-23-43-181(85)125(211)103(135(15,16)224-221)167-87(187)39-37-77(127(213)214)163-109(195)69-29-33-73(34-30-69)179(19)55-71-47-149-107-101(155-71)105(137)175-133(143)177-107/h29-36,47-48,61-68,75-86,95-100,103-104,183-186,221-222H,21-28,37-46,49-60H2,1-20H3,(H,147,189)(H,148,190)(H,151,197)(H,152,198)(H,153,205)(H,154,206)(H,157,191)(H,158,192)(H,159,193)(H,160,194)(H,161,203)(H,162,204)(H,163,195)(H,164,196)(H,165,207)(H,166,208)(H,167,187)(H,168,188)(H,169,199)(H,170,200)(H,171,202)(H,172,201)(H,173,209)(H,174,210)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H4,139,140,145)(H4,141,142,146)(H4,137,143,149,175,177)(H4,138,144,150,176,178)/t67-,68-,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,95+,96+,97+,98+,99+,100+,103-,104-/m1/s1" CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)(C)SSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)(C)SO)C(C)C)C(C)C)[C@@H](C)O)C(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)C(C)C CC(C)CC(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(NC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)(C)SSCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(NC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)(C)SO)C(C)C)C(C)C)C(C)O)C(=O)O)C(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CS)C(=O)O)C(C)O)C(C)C VQKZZAFFVUDZGN-UEZLZIPWSA-N . PDC_01012 "CIBR peptide (Intercellular adhesion molecule-1 (ICAM-1) fragment), monomer 1 - Methotrexate conjugate 2" Investigative . 1628.863 . C68H105N23O20S2 676.04 1627.734765 -5.8142 113 22 28 45 "InChI=1S/C68H105N23O20S2/c1-31(2)23-40(57(100)85-49(33(5)6)62(105)87-50(34(7)93)60(103)77-27-47(97)80-42(30-112)65(109)110)83-61(104)48(32(3)4)86-58(101)41(29-92)79-46(96)26-74-45(95)25-76-56(99)38(13-11-21-73-66(70)71)81-59(102)43-14-12-22-91(43)63(106)52(68(8,9)113-111)84-44(94)20-19-39(64(107)108)82-55(98)35-15-17-37(18-16-35)90(10)28-36-24-75-54-51(78-36)53(69)88-67(72)89-54/h15-18,24,31-34,38-43,48-50,52,92-93,111-112H,11-14,19-23,25-30H2,1-10H3,(H,74,95)(H,76,99)(H,77,103)(H,79,96)(H,80,97)(H,81,102)(H,82,98)(H,83,104)(H,84,94)(H,85,100)(H,86,101)(H,87,105)(H,107,108)(H,109,110)(H4,70,71,73)(H4,69,72,75,88,89)/t34-,38+,39+,40+,41+,42+,43+,48+,49+,50+,52-/m1/s1" CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)(C)SO)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)C(C)C CC(C)CC(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(NC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(C)(C)SO)C(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CS)C(=O)O)C(C)O)C(C)C VZSHPGXSYPYSRC-HUHBQQKGSA-N . PDC_01013 "CIBR peptide (Intercellular adhesion molecule-1 (ICAM-1) fragment), monomer 2 - Methotrexate conjugate" Investigative . 1592.833 . C68H101N23O18S2 635.58 1591.713635 -4.4008 111 19 26 20 "InChI=1S/C68H101N23O18S2/c1-11-38-56(98)77-28-48(96)80-43(65(108)109)31-110-111-68(8,9)52(85-45(93)21-20-40(64(106)107)83-55(97)35-16-18-37(19-17-35)90(10)29-36-25-75-54-51(78-36)53(69)88-67(72)89-54)63(105)91-23-13-15-44(91)60(102)82-39(14-12-22-73-66(70)71)57(99)76-26-46(94)74-27-47(95)79-42(30-92)59(101)87-50(34(6)7)62(104)84-41(24-32(2)3)58(100)86-49(33(4)5)61(103)81-38/h11,16-19,25,32-34,39-44,49-50,52,92H,12-15,20-24,26-31H2,1-10H3,(H,74,94)(H,76,99)(H,77,98)(H,79,95)(H,80,96)(H,81,103)(H,82,102)(H,83,97)(H,84,104)(H,85,93)(H,86,100)(H,87,101)(H,106,107)(H,108,109)(H4,70,71,73)(H4,69,72,75,88,89)/t39-,40-,41-,42-,43-,44-,49-,50-,52+/m0/s1" CC=C1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)CNC1=O CC=C1NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(NC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSCC(C(=O)O)NC(=O)CNC1=O QIGCOWVQNRPUKK-CHXIMQICSA-N . PDC_01014 "CIBR peptide (Intercellular adhesion molecule-1 (ICAM-1) fragment), monomer 1 - Methotrexate conjugate 3" Investigative . 1610.848 . C68H103N23O19S2 655.81 1609.7242 -5.5552 112 20 27 21 "InChI=1S/C68H103N23O19S2/c1-31(2)23-40-57(100)85-49(33(5)6)62(105)87-50(34(7)93)60(103)77-27-47(97)80-42(65(109)110)30-111-112-68(8,9)52(84-44(94)20-19-39(64(107)108)82-55(98)35-15-17-37(18-16-35)90(10)28-36-24-75-54-51(78-36)53(69)88-67(72)89-54)63(106)91-22-12-14-43(91)59(102)81-38(13-11-21-73-66(70)71)56(99)76-25-45(95)74-26-46(96)79-41(29-92)58(101)86-48(32(3)4)61(104)83-40/h15-18,24,31-34,38-43,48-50,52,92-93H,11-14,19-23,25-30H2,1-10H3,(H,74,95)(H,76,99)(H,77,103)(H,79,96)(H,80,97)(H,81,102)(H,82,98)(H,83,104)(H,84,94)(H,85,100)(H,86,101)(H,87,105)(H,107,108)(H,109,110)(H4,70,71,73)(H4,69,72,75,88,89)/t34-,38+,39+,40+,41?,42+,43+,48+,49+,50+,52-/m1/s1" CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O CC(C)CC1NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(NC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSCC(C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)C)NC1=O QAOMUCVYJUTKMT-DKWITDLTSA-N . PDC_01015 "CIBR peptide (Intercellular adhesion molecule-1 (ICAM-1) fragment), monomer 3 - Methotrexate conjugate" Investigative . 1592.833 . C68H101N23O18S2 635.58 1591.713635 -4.4024 111 19 26 20 "InChI=1S/C68H101N23O18S2/c1-31(2)24-41-58(100)86-49(33(5)6)62(104)87-50(35(8)92)60(102)77-28-47(96)80-42(65(108)109)30-110-111-68(9,10)52(84-44(93)21-20-40(64(106)107)82-56(98)36-16-18-38(19-17-36)90(11)29-37-25-75-54-51(79-37)53(69)88-67(72)89-54)63(105)91-23-13-15-43(91)59(101)81-39(14-12-22-73-66(70)71)57(99)76-26-45(94)74-27-46(95)78-34(7)55(97)85-48(32(3)4)61(103)83-41/h16-19,25,31-33,35,39-43,48-50,52,92H,7,12-15,20-24,26-30H2,1-6,8-11H3,(H,74,94)(H,76,99)(H,77,102)(H,78,95)(H,80,96)(H,81,101)(H,82,98)(H,83,103)(H,84,93)(H,85,97)(H,86,100)(H,87,104)(H,106,107)(H,108,109)(H4,70,71,73)(H4,69,72,75,88,89)/t35-,39+,40+,41+,42+,43+,48+,49+,50+,52-/m1/s1" C=C1NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O C=C1NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(NC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(C)(C)SSCC(C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O ZOWAUCMBPCSRKR-GFSUMCCGSA-N . PDC_01016 "Elastin-base peptide 1 - 1-(2,3-Dichlorophenyl)piperazine conjugate 1" Investigative . 3140.513 . C155H214Cl2N32O34 879.34 3137.537727 -0.9859 223 24 35 75 "InChI=1S/C155H214Cl2N32O34/c1-90(2)130(176-124(198)85-163-141(208)113-58-38-66-187(113)152(219)134(94(9)10)180-126(200)87-167-145(212)132(92(5)6)178-122(196)83-161-139(206)111-56-36-64-185(111)147(214)105(74-97-43-24-17-25-44-97)172-117(191)78-158-136(203)103(61-62-128(202)222-101-51-32-21-33-52-101)170-121(195)89-169-154(221)223-155(13,14)15)143(210)165-81-119(193)174-107(76-99-47-28-19-29-48-99)149(216)184-63-35-55-110(184)138(205)160-80-116(190)171-104(73-96-41-22-16-23-42-96)137(204)159-79-118(192)173-106(75-98-45-26-18-27-46-98)148(215)186-65-37-57-112(186)140(207)162-84-123(197)179-133(93(7)8)146(213)168-88-127(201)181-135(95(11)12)153(220)188-67-39-59-114(188)142(209)164-86-125(199)177-131(91(3)4)144(211)166-82-120(194)175-108(77-100-49-30-20-31-50-100)150(217)189-68-40-60-115(189)151(218)183-71-69-182(70-72-183)109-54-34-53-102(156)129(109)157/h16-20,22-31,34,41-50,53-54,90-95,101,103-108,110-115,130-135H,21,32-33,35-40,51-52,55-89H2,1-15H3,(H,158,203)(H,159,204)(H,160,205)(H,161,206)(H,162,207)(H,163,208)(H,164,209)(H,165,210)(H,166,211)(H,167,212)(H,168,213)(H,169,221)(H,170,195)(H,171,190)(H,172,191)(H,173,192)(H,174,193)(H,175,194)(H,176,198)(H,177,199)(H,178,196)(H,179,197)(H,180,200)(H,181,201)/t103-,104-,105-,106-,107-,108-,110-,111-,112-,113-,114-,115-,130-,131-,132-,133-,134-,135-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C OMGUENYIWSTBDN-UXQGFBHDSA-N . PDC_01017 "Pentapeptide 7 - 1-(2,3-Dichlorophenyl)piperazine conjugate" Investigative . 378.303 . C19H21Cl2N3O 49.57 377.1061677 3.212 25 1 3 4 "InChI=1S/C19H21Cl2N3O/c20-15-7-4-8-17(18(15)21)23-9-11-24(12-10-23)19(25)16(22)13-14-5-2-1-3-6-14/h1-8,16H,9-13,22H2/t16-/m0/s1" N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 NC(Cc1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 RMORGIRQBVHAMY-INIZCTEOSA-N . PDC_01018 "Pentapeptide 8 - 1-(2,3-Dichlorophenyl)piperazine conjugate" Investigative . 417.34 . C21H22Cl2N4O 65.36 416.1170667 3.6933 28 2 3 4 "InChI=1S/C21H22Cl2N4O/c22-16-5-3-7-19(20(16)23)26-8-10-27(11-9-26)21(28)17(24)12-14-13-25-18-6-2-1-4-15(14)18/h1-7,13,17,25H,8-12,24H2/t17-/m0/s1" N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 YSOJPSVTPLVBJP-KRWDZBQOSA-N . PDC_01019 "Tetrapeptide 8 - 1-(2,3-Dichlorophenyl)piperazine conjugate" Investigative . 394.302 . C19H21Cl2N3O2 69.8 393.1010823 2.9176 26 2 4 4 "InChI=1S/C19H21Cl2N3O2/c20-15-2-1-3-17(18(15)21)23-8-10-24(11-9-23)19(26)16(22)12-13-4-6-14(25)7-5-13/h1-7,16,25H,8-12,22H2/t16-/m0/s1" N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 NC(Cc1ccc(O)cc1)C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 BONNQKWLDZTVTJ-INIZCTEOSA-N . PDC_01020 "Tetrapeptide 9 - 1-(2,3-Dichlorophenyl)piperazine conjugate" Investigative . 513.426 . C22H30Cl2N6O4 128.08 512.1705588 0.2126 34 3 6 8 "InChI=1S/C22H30Cl2N6O4/c1-14(27-19(32)13-26-18(31)12-25)21(33)30-7-3-6-17(30)22(34)29-10-8-28(9-11-29)16-5-2-4-15(23)20(16)24/h2,4-5,14,17H,3,6-13,25H2,1H3,(H,26,31)(H,27,32)/t14-,17-/m0/s1" [H]NCC(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 [H]NCC(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 CEOVLWYPMQLQQS-YOEHRIQHSA-N . PDC_01021 "Tetrapeptide 10 - 1-(2,3-Dichlorophenyl)piperazine conjugate" Investigative . 555.507 . C25H36Cl2N6O4 128.08 554.217509 1.2388 37 3 6 10 "InChI=1S/C25H36Cl2N6O4/c1-3-16(2)23(30-21(35)15-29-20(34)14-28)25(37)33-9-5-8-19(33)24(36)32-12-10-31(11-13-32)18-7-4-6-17(26)22(18)27/h4,6-7,16,19,23H,3,5,8-15,28H2,1-2H3,(H,29,34)(H,30,35)/t16-,19-,23-/m0/s1" [H]NCC(=O)NCC(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)[C@@H](C)CC [H]NCC(=O)NCC(=O)NC([H])(C(=O)N1CCCC1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)CC DHKIXPARMCKXFT-NVVBAYIOSA-N . PDC_01026 "Elastin-base peptide 1 - 1-(2,3-Dichlorophenyl)piperazine conjugate" Investigative . 2958.25 . C144H196Cl2N32O32 878.03 2955.407047 -4.3432 210 25 33 74 "InChI=1S/C144H196Cl2N32O32/c1-82(2)121(165-115(187)78-153-132(198)104-50-32-58-176(104)143(209)125(86(9)10)169-117(189)80-157-136(202)123(84(5)6)167-113(185)76-151-130(196)102-48-30-56-174(102)138(204)96(66-89-37-20-14-21-38-89)161-109(181)71-148-127(193)94(53-54-119(191)192)159-107(179)70-147)134(200)155-74-111(183)163-98(68-91-41-24-16-25-42-91)140(206)173-55-29-47-101(173)129(195)150-73-108(180)160-95(65-88-35-18-13-19-36-88)128(194)149-72-110(182)162-97(67-90-39-22-15-23-40-90)139(205)175-57-31-49-103(175)131(197)152-77-114(186)168-124(85(7)8)137(203)158-81-118(190)170-126(87(11)12)144(210)177-59-33-51-105(177)133(199)154-79-116(188)166-122(83(3)4)135(201)156-75-112(184)164-99(69-92-43-26-17-27-44-92)141(207)178-60-34-52-106(178)142(208)172-63-61-171(62-64-172)100-46-28-45-93(145)120(100)146/h13-28,35-46,82-87,94-99,101-106,121-126H,29-34,47-81,147H2,1-12H3,(H,148,193)(H,149,194)(H,150,195)(H,151,196)(H,152,197)(H,153,198)(H,154,199)(H,155,200)(H,156,201)(H,157,202)(H,158,203)(H,159,179)(H,160,180)(H,161,181)(H,162,182)(H,163,183)(H,164,184)(H,165,187)(H,166,188)(H,167,185)(H,168,186)(H,169,189)(H,170,190)(H,191,192)/t94-,95-,96-,97-,98-,99-,101-,102-,103-,104-,105-,106-,121-,122-,123-,124-,125-,126-/m0/s1" [H]NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C [H]NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C DRCFXUMDJZYDGW-XMIDNEMOSA-N . PDC_01027 "Elastin-base peptide 2 - 1-(2,3-Dichlorophenyl)piperazine conjugate 1" Investigative . . . . . . . . . . . . . . . . PDC_01029 "Elastin-base peptide 2 - 1-(2,3-Dichlorophenyl)piperazine conjugate" Investigative . 3140.513 . C155H214Cl2N32O34 879.34 3137.537727 -0.9859 223 24 35 75 "InChI=1S/C155H214Cl2N32O34/c1-90(2)130(176-122(196)83-163-140(207)111-56-36-64-185(111)147(214)106(75-98-45-26-18-27-46-98)173-118(192)78-158-136(203)103(61-62-128(202)222-101-51-32-21-33-52-101)170-121(195)89-169-154(221)223-155(13,14)15)144(211)166-87-126(200)180-134(94(9)10)152(219)187-66-38-58-113(187)142(209)165-85-124(198)178-132(92(5)6)146(213)168-88-127(201)181-135(95(11)12)153(220)188-67-39-59-114(188)143(210)164-84-123(197)177-131(91(3)4)145(212)167-86-125(199)179-133(93(7)8)151(218)186-65-37-57-112(186)141(208)162-82-117(191)172-105(74-97-43-24-17-25-44-97)137(204)159-79-119(193)174-107(76-99-47-28-19-29-48-99)148(215)184-63-35-55-110(184)139(206)161-81-116(190)171-104(73-96-41-22-16-23-42-96)138(205)160-80-120(194)175-108(77-100-49-30-20-31-50-100)149(216)189-68-40-60-115(189)150(217)183-71-69-182(70-72-183)109-54-34-53-102(156)129(109)157/h16-20,22-31,34,41-50,53-54,90-95,101,103-108,110-115,130-135H,21,32-33,35-40,51-52,55-89H2,1-15H3,(H,158,203)(H,159,204)(H,160,205)(H,161,206)(H,162,208)(H,163,207)(H,164,210)(H,165,209)(H,166,211)(H,167,212)(H,168,213)(H,169,221)(H,170,195)(H,171,190)(H,172,191)(H,173,192)(H,174,193)(H,175,194)(H,176,196)(H,177,197)(H,178,198)(H,179,199)(H,180,200)(H,181,201)/t103-,104-,105-,106-,107-,108-,110-,111-,112-,113-,114-,115-,130-,131-,132-,133-,134-,135-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CVRUTQJVXJANOM-UXQGFBHDSA-N . PDC_01030 Lipopolysaccharide (LPS) binding antimicrobial peptide YI13WF - Protoporphyrin IX derivative conjugate Investigative . 2471.074 . C128H176N30O19S 822.33 2469.344874 5.12204 178 27 27 72 "InChI=1S/C128H176N30O19S/c1-13-72(8)112(113(133)164)157-123(174)104(61-78-34-20-17-21-35-78)152-124(175)106(69-178-107-67-109(161)158(126(107)177)57-56-138-108(160)49-47-84-75(11)95-63-94-73(9)82(14-2)98(142-94)64-96-74(10)83(15-3)99(143-96)65-97-76(12)85(48-50-110(162)163)101(145-97)66-100(84)144-95)155-121(172)103(60-77-32-18-16-19-33-77)151-119(170)91(40-26-29-53-131)147-118(169)93(42-31-55-140-128(136)137)148-115(166)89(38-24-27-51-129)146-117(168)92(41-30-54-139-127(134)135)149-116(167)90(39-25-28-52-130)150-122(173)105(62-80-68-141-88-37-23-22-36-86(80)88)153-120(171)102(58-70(4)5)154-125(176)111(71(6)7)156-114(165)87(132)59-79-43-45-81(159)46-44-79/h14-23,32-37,43-46,63-66,68,70-72,87,89-93,102-107,111-112,141,144-145,159H,2-3,13,24-31,38-42,47-62,67,69,129-132H2,1,4-12H3,(H2,133,164)(H,138,160)(H,146,168)(H,147,169)(H,148,166)(H,149,167)(H,150,173)(H,151,170)(H,152,175)(H,153,171)(H,154,176)(H,155,172)(H,156,165)(H,157,174)(H,162,163)(H4,134,135,139)(H4,136,137,140)/t72-,87-,89-,90-,91-,92-,93-,102-,103-,104-,105-,106-,107?,111-,112-/m0/s1" C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)O)c(CCC(=O)NCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)C1=O)c3C C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)O)c(CCC(=O)NCCN1C(=O)CC(SCC(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)Cc2ccc(O)cc2)C(C)C)C(=O)NC(Cc2ccccc2)C(=O)NC(C(N)=O)C(C)CC)C1=O)c3C VPJCWLASXALFBA-IYCXCCLKSA-N . PDC_01031 Tripeptide 25 - Benztriazole conjugate Investigative . 556.623 . C30H32N6O5 144.31 556.2434181 2.8662 41 3 8 11 "InChI=1S/C30H32N6O5/c1-20(2)27(33-30(40)41-19-22-13-7-4-8-14-22)29(39)32-24(17-21-11-5-3-6-12-21)28(38)31-18-26(37)36-25-16-10-9-15-23(25)34-35-36/h3-16,20,24,27H,17-19H2,1-2H3,(H,31,38)(H,32,39)(H,33,40)/t24-,27-/m0/s1" CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)n1nnc2ccccc21 CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)n1nnc2ccccc21 LVJKROUBSMORJJ-IGKIAQTJSA-N . PDC_01032 Dipeptide 21 - Vitamin D3 (calcitriol) conjugate Investigative . 765.092 . C49H68N2O5 93.73 764.5128233 10.8484 56 2 5 16 "InChI=1S/C49H68N2O5/c1-33(2)16-14-17-36(6)42-27-28-43-39(22-15-29-49(42,43)7)24-25-40-31-41(26-23-35(40)5)56-47(53)44(30-37-18-10-8-11-19-37)50-46(52)45(34(3)4)51-48(54)55-32-38-20-12-9-13-21-38/h8-13,18-21,24-25,33-34,36,41-45H,5,14-17,22-23,26-32H2,1-4,6-7H3,(H,50,52)(H,51,54)/b39-24+,40-25-/t36-,41+,42-,43+,44+,45+,49-/m1/s1" C=C1CC[C@H](OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 C=C1CCC(OC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C ZFRGSAVCJVKWNR-WDKFQUTPSA-N . PDC_01033 Dipeptide 15 - Vitamin D3 (calcitriol) conjugate Investigative . 737.038 . C47H64N2O5 93.73 736.4815231 10.2123 54 2 5 15 "InChI=1S/C47H64N2O5/c1-32(2)15-13-16-34(4)41-26-27-42-38(21-14-28-47(41,42)6)23-24-39-30-40(25-22-33(39)3)54-45(51)43(29-36-17-9-7-10-18-36)49-44(50)35(5)48-46(52)53-31-37-19-11-8-12-20-37/h7-12,17-20,23-24,32,34-35,40-43H,3,13-16,21-22,25-31H2,1-2,4-6H3,(H,48,52)(H,49,50)/b38-23+,39-24-/t34-,35+,40+,41-,42+,43+,47-/m1/s1" C=C1CC[C@H](OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 C=C1CCC(OC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)OCc2ccccc2)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C QHKBPTFKQVDXRB-FVLQMJMHSA-N . PDC_01034 Tripeptide 26 - Vitamin E (alpha-tocopherol) conjugate Investigative . 840.159 . C51H73N3O7 132.06 839.5448517 10.19866 61 3 7 23 "InChI=1S/C51H73N3O7/c1-34(2)19-16-20-35(3)21-17-22-36(4)23-18-29-51(9)30-28-43-39(7)46(37(5)38(6)47(43)61-51)60-45(55)32-52-49(57)44(31-41-24-12-10-13-25-41)54-48(56)40(8)53-50(58)59-33-42-26-14-11-15-27-42/h10-15,24-27,34-36,40,44H,16-23,28-33H2,1-9H3,(H,52,57)(H,53,58)(H,54,56)/t35-,36-,40-,44-,51-/m0/s1" Cc1c(C)c2c(c(C)c1OC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 Cc1c(C)c2c(c(C)c1OC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 TUZICLSNTVYXOR-PLKVQVLZSA-N . PDC_01035 Tripeptide 27 - Vitamin E (alpha-tocopherol) conjugate Investigative . 868.213 . C53H77N3O7 132.06 867.5761518 10.83476 63 3 7 24 "InChI=1S/C53H77N3O7/c1-35(2)20-17-21-37(5)22-18-23-38(6)24-19-30-53(10)31-29-44-41(9)48(39(7)40(8)49(44)63-53)62-46(57)33-54-50(58)45(32-42-25-13-11-14-26-42)55-51(59)47(36(3)4)56-52(60)61-34-43-27-15-12-16-28-43/h11-16,25-28,35-38,45,47H,17-24,29-34H2,1-10H3,(H,54,58)(H,55,59)(H,56,60)/t37-,38-,45-,47-,53-/m0/s1" Cc1c(C)c2c(c(C)c1OC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 Cc1c(C)c2c(c(C)c1OC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 NBEQJBGHGKJNJW-XKSNFRIUSA-N . PDC_01036 Dipeptide 21 - Vitamin E (alpha-tocopherol) conjugate Investigative . 811.161 . C51H74N2O6 102.96 810.5546881 11.08266 59 2 8 24 "InChI=1S/C51H74N2O6/c1-34(2)20-17-21-36(5)22-18-23-37(6)24-19-30-51(10)31-29-43-40(9)47(38(7)39(8)48(43)59-51)58-49(55)44(32-41-25-13-11-14-26-41)52-53-45(35(3)4)46(54)50(56)57-33-42-27-15-12-16-28-42/h11-16,25-28,34-37,44-45,52-53H,17-24,29-33H2,1-10H3/t36-,37-,44-,45-,51-/m0/s1" Cc1c(C)c2c(c(C)c1OC(=O)[C@H](Cc1ccccc1)NN[C@H](C(=O)C(=O)OCc1ccccc1)C(C)C)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 Cc1c(C)c2c(c(C)c1OC(=O)C(Cc1ccccc1)NNC(C(=O)C(=O)OCc1ccccc1)C(C)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 JDKILVBOIMWELV-XWCOTNQLSA-N . PDC_01037 Tripeptide 28 - Vitamin B3 (nicotinic acid) conjugate Investigative . 350.375 . C16H22N4O5 137.49 350.1590198 -0.4569 25 4 5 9 "InChI=1S/C16H22N4O5/c1-3-10(2)14(16(24)25)20-13(22)9-18-12(21)8-19-15(23)11-5-4-6-17-7-11/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,14-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)c1cccnc1)C(=O)O CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1cccnc1)C(=O)O YKHLVDUGYAVANI-HZMBPMFUSA-N . PDC_01038 Dipeptide 22 - Vitamin B3 (nicotinic acid) conjugate Investigative . 349.431 . C18H27N3O4 108.39 349.2001563 1.8416 25 3 4 9 "InChI=1S/C18H27N3O4/c1-11(2)8-14(20-16(22)13-6-5-7-19-10-13)17(23)21-15(18(24)25)9-12(3)4/h5-7,10-12,14-15H,8-9H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t14-,15-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccnc1)C(=O)O CC(C)CC(NC(=O)C(CC(C)C)NC(=O)c1cccnc1)C(=O)O UVBRRCMCHWBKAE-GJZGRUSLSA-N . PDC_01039 Tripeptide 28 - Vitamin H (biotin) conjugate Investigative . 471.58 . C20H33N5O6S 165.73 471.2151548 -0.4399 32 6 6 13 "InChI=1S/C20H33N5O6S/c1-3-11(2)17(19(29)30)24-16(28)9-22-15(27)8-21-14(26)7-5-4-6-13-18-12(10-32-13)23-20(31)25-18/h11-13,17-18H,3-10H2,1-2H3,(H,21,26)(H,22,27)(H,24,28)(H,29,30)(H2,23,25,31)/t11-,12-,13-,17-,18-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O CCC(C)C(NC(=O)CNC(=O)CNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O JOQBAFLLIWLEHQ-DHMYTKHGSA-N . PDC_01040 Dipeptide 22 - Vitamin H (biotin) conjugate Investigative . 470.636 . C22H38N4O5S 136.63 470.2562913 1.8586 32 5 5 13 "InChI=1S/C22H38N4O5S/c1-12(2)9-14(20(28)24-15(21(29)30)10-13(3)4)23-18(27)8-6-5-7-17-19-16(11-32-17)25-22(31)26-19/h12-17,19H,5-11H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)(H2,25,26,31)/t14-,15-,16-,17-,19-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O CC(C)CC(NC(=O)C(CC(C)C)NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O OKBYCUVOUBXEFK-WSRJKRBPSA-N . PDC_01041 Dipeptide 8 - Vitamin H (biotin) conjugate Investigative . 400.501 . C17H28N4O5S 136.63 400.178041 0.0538 27 5 5 10 "InChI=1S/C17H28N4O5S/c1-9(2)14(16(24)25)20-13(23)7-18-12(22)6-4-3-5-11-15-10(8-27-11)19-17(26)21-15/h9-11,14-15H,3-8H2,1-2H3,(H,18,22)(H,20,23)(H,24,25)(H2,19,21,26)/t10-,11-,14-,15-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O CC(C)C(NC(=O)CNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O UOVXMHQNPWWJSF-GVARAGBVSA-N . PDC_01042 Oligopeptide 1 - Mestranol conjugate Investigative . 889.151 . C52H68N6O7 148.35 888.5149485 7.9736 65 2 10 13 "InChI=1S/C52H68N6O7/c1-49(2,3)65-48(61)57-28-12-15-44(57)46(59)58(31-35-16-19-38(63-7)20-17-35)50(4,5)47(60)53-37(29-34-13-10-9-11-14-34)32-56-33-45(54-55-56)52(62)27-25-43-42-22-18-36-30-39(64-8)21-23-40(36)41(42)24-26-51(43,52)6/h9-11,13-14,16-17,19-21,23,30,33,37,41-44,62H,12,15,18,22,24-29,31-32H2,1-8H3,(H,53,60)/t37-,41+,42+,43-,44-,51-,52+/m0/s1" COc1ccc(CN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@@H](Cc2ccccc2)Cn2cc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(OC)ccc6[C@H]5CC[C@@]43C)nn2)cc1 COc1ccc(CN(C(=O)C2CCCN2C(=O)OC(C)(C)C)C(C)(C)C(=O)NC(Cc2ccccc2)Cn2cc(C3(O)CCC4C5CCc6cc(OC)ccc6C5CCC43C)nn2)cc1 AEOKLVSSBGZELK-SBRVWINHSA-N . PDC_01043 Oligopeptide 2 - Mestranol conjugate 1 Investigative . 891.167 . C52H70N6O7 157.14 890.5305986 8.1234 65 3 10 15 "InChI=1S/C52H70N6O7/c1-33(2)45(54-48(61)65-49(3,4)5)46(59)58(30-35-16-19-38(63-9)20-17-35)50(6,7)47(60)53-37(28-34-14-12-11-13-15-34)31-57-32-44(55-56-57)52(62)27-25-43-42-22-18-36-29-39(64-10)21-23-40(36)41(42)24-26-51(43,52)8/h11-17,19-21,23,29,32-33,37,41-43,45,62H,18,22,24-28,30-31H2,1-10H3,(H,53,60)(H,54,61)/t37-,41+,42+,43-,45-,51-,52+/m0/s1" COc1ccc(CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C(=O)N[C@@H](Cc2ccccc2)Cn2cc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(OC)ccc6[C@H]5CC[C@@]43C)nn2)cc1 COc1ccc(CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C(=O)NC(Cc2ccccc2)Cn2cc(C3(O)CCC4C5CCc6cc(OC)ccc6C5CCC43C)nn2)cc1 FXXIZLOIZYYAEB-QWEAYTICSA-N . PDC_01044 Oligopeptide 3 - Mestranol conjugate Investigative . 859.122 . C48H70N6O8 166.37 858.5255132 7.2993 62 3 11 15 "InChI=1S/C48H70N6O8/c1-13-29(2)41(50-44(57)62-45(4,5)6)42(55)54(27-32-14-16-34(60-11)25-39(32)61-12)46(7,8)43(56)49-30(3)26-53-28-40(51-52-53)48(58)23-21-38-37-18-15-31-24-33(59-10)17-19-35(31)36(37)20-22-47(38,48)9/h14,16-17,19,24-25,28-30,36-38,41,58H,13,15,18,20-23,26-27H2,1-12H3,(H,49,56)(H,50,57)/t29-,30-,36+,37+,38-,41-,47-,48+/m0/s1" CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC)cc1OC)C(C)(C)C(=O)N[C@@H](C)Cn1cc([C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@@]32C)nn1 CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC)cc1OC)C(C)(C)C(=O)NC(C)Cn1cc(C2(O)CCC3C4CCc5cc(OC)ccc5C4CCC32C)nn1 PBXBPBGCAGZOIG-SOAIBURHSA-N . PDC_01045 Oligopeptide 4 - Mestranol conjugate Investigative . 893.139 . C51H68N6O8 166.37 892.5098631 7.4959 65 3 11 15 "InChI=1S/C51H68N6O8/c1-32(29-56-31-44(54-55-56)51(61)25-23-41-40-20-17-34-27-36(62-8)19-21-38(34)39(40)22-24-50(41,51)7)52-46(59)49(5,6)57(30-35-16-18-37(63-9)28-43(35)64-10)45(58)42(26-33-14-12-11-13-15-33)53-47(60)65-48(2,3)4/h11-16,18-19,21,27-28,31-32,39-42,61H,17,20,22-26,29-30H2,1-10H3,(H,52,59)(H,53,60)/t32-,39+,40+,41-,42-,50-,51+/m0/s1" COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1cn(C[C@H](C)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2OC)C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nn1 COc1ccc2c(c1)CCC1C2CCC2(C)C1CCC2(O)c1cn(CC(C)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2OC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)nn1 LFFWSMCBWAGOTH-RKUMBABDSA-N . PDC_01046 Oligopeptide 5 - Mestranol conjugate Investigative . 772.988 . C43H60N6O7 157.14 772.4523483 5.876 56 3 10 12 "InChI=1S/C43H60N6O7/c1-27(45-39(52)56-40(2,3)4)37(50)49(25-28-10-13-30(54-8)14-11-28)41(5,6)38(51)44-22-23-48-26-36(46-47-48)43(53)21-19-35-34-16-12-29-24-31(55-9)15-17-32(29)33(34)18-20-42(35,43)7/h10-11,13-15,17,24,26-27,33-35,53H,12,16,18-23,25H2,1-9H3,(H,44,51)(H,45,52)/t27-,33+,34+,35-,42-,43+/m0/s1" COc1ccc(CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)(C)C(=O)NCCn2cc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(OC)ccc6[C@H]5CC[C@@]43C)nn2)cc1 COc1ccc(CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C(=O)NCCn2cc(C3(O)CCC4C5CCc6cc(OC)ccc6C5CCC43C)nn2)cc1 XGSPVQIYXWYZJP-XPULBOKHSA-N . PDC_01047 Oligopeptide 2 - Mestranol conjugate 2 Investigative . 857.15 . C49H72N6O7 157.14 856.5462486 7.9268 62 3 10 15 "InChI=1S/C49H72N6O7/c1-13-31(4)40(50-44(57)47(8,9)55(27-32-14-17-34(60-11)18-15-32)43(56)42(30(2)3)51-45(58)62-46(5,6)7)28-54-29-41(52-53-54)49(59)25-23-39-38-20-16-33-26-35(61-12)19-21-36(33)37(38)22-24-48(39,49)10/h14-15,17-19,21,26,29-31,37-40,42,59H,13,16,20,22-25,27-28H2,1-12H3,(H,50,57)(H,51,58)/t31-,37+,38+,39-,40+,42-,48-,49+/m0/s1" CC[C@H](C)[C@@H](Cn1cc([C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@@]32C)nn1)NC(=O)C(C)(C)N(Cc1ccc(OC)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C CCC(C)C(Cn1cc(C2(O)CCC3C4CCc5cc(OC)ccc5C4CCC32C)nn1)NC(=O)C(C)(C)N(Cc1ccc(OC)cc1)C(=O)C(NC(=O)OC(C)(C)C)C(C)C CWMIGCRZDSMDON-LKSIZNKGSA-N . PDC_01048 Oligopeptide 6 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate Investigative . 528.532 . C23H31F3N6O5 161.46 528.2308028 0.2565 37 4 9 11 "InChI=1S/C23H31F3N6O5/c1-14(12-32-13-16(30-31-32)11-22(36,20(35)37-4)23(24,25)26)28-19(34)21(2,3)29-18(33)17(27)10-15-8-6-5-7-9-15/h5-9,13-14,17,36H,10-12,27H2,1-4H3,(H,28,34)(H,29,33)/t14-,17-,22-/m0/s1" COC(=O)[C@@](O)(Cc1cn(C[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2ccccc2)nn1)C(F)(F)F COC(=O)C(O)(Cc1cn(CC(C)NC(=O)C(C)(C)NC(=O)C(N)Cc2ccccc2)nn1)C(F)(F)F FMBMTDCXRUNNTP-JKXTWKSPSA-N . PDC_01049 Oligopeptide 2 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 1 Investigative . 776.854 . C38H51F3N6O8 174.21 776.3720473 4.3798 55 3 11 16 "InChI=1S/C38H51F3N6O8/c1-24(2)30(43-34(51)55-35(3,4)5)31(48)47(21-26-15-17-29(53-8)18-16-26)36(6,7)32(49)42-27(19-25-13-11-10-12-14-25)22-46-23-28(44-45-46)20-37(52,33(50)54-9)38(39,40)41/h10-18,23-24,27,30,52H,19-22H2,1-9H3,(H,42,49)(H,43,51)/t27-,30-,37?/m0/s1" COC(=O)C(O)(Cc1cn(C[C@H](Cc2ccccc2)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F COC(=O)C(O)(Cc1cn(CC(Cc2ccccc2)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F SOPBKCUARPBBJO-NZFBJFDYSA-N . PDC_01050 Oligopeptide 7 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate Investigative . 660.647 . C28H39F3N6O9 183.44 660.2730615 1.3624 46 3 12 14 "InChI=1S/C28H39F3N6O9/c1-17(13-37-15-19(34-35-37)11-27(42,24(40)45-7)28(29,30)31)33-22(38)16-36(23(39)12-32-25(41)46-26(2,3)4)14-18-8-9-20(43-5)10-21(18)44-6/h8-10,15,17,42H,11-14,16H2,1-7H3,(H,32,41)(H,33,38)/t17-,27?/m0/s1" COC(=O)C(O)(Cc1cn(C[C@H](C)NC(=O)CN(Cc2ccc(OC)cc2OC)C(=O)CNC(=O)OC(C)(C)C)nn1)C(F)(F)F COC(=O)C(O)(Cc1cn(CC(C)NC(=O)CN(Cc2ccc(OC)cc2OC)C(=O)CNC(=O)OC(C)(C)C)nn1)C(F)(F)F XQYGCKWZWVRXJI-OIGLVOGNSA-N . PDC_01051 Oligopeptide 3 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 1 Investigative . 790.881 . C39H53F3N6O8 174.21 790.3876973 4.7699 56 3 11 17 "InChI=1S/C39H53F3N6O8/c1-10-25(2)31(44-35(52)56-36(3,4)5)32(49)48(22-27-16-18-30(54-8)19-17-27)37(6,7)33(50)43-28(20-26-14-12-11-13-15-26)23-47-24-29(45-46-47)21-38(53,34(51)55-9)39(40,41)42/h11-19,24-25,28,31,53H,10,20-23H2,1-9H3,(H,43,50)(H,44,52)/t25-,28-,31-,38?/m0/s1" CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(CC(O)(C(=O)OC)C(F)(F)F)nn1 CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC)cc1)C(C)(C)C(=O)NC(Cc1ccccc1)Cn1cc(CC(O)(C(=O)OC)C(F)(F)F)nn1 PDHHDVRHVLOYPB-IGIDWNQJSA-N . PDC_01052 Oligopeptide 8 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 1 Investigative . 702.728 . C31H45F3N6O9 183.44 702.3200117 2.387 49 3 12 15 "InChI=1S/C31H45F3N6O9/c1-18(2)23(16-40-15-21(37-38-40)13-30(45,27(43)48-9)31(32,33)34)36-25(41)17-39(14-20-10-11-22(46-7)12-24(20)47-8)26(42)19(3)35-28(44)49-29(4,5)6/h10-12,15,18-19,23,45H,13-14,16-17H2,1-9H3,(H,35,44)(H,36,41)/t19-,23+,30?/m0/s1" COC(=O)C(O)(Cc1cn(C[C@@H](NC(=O)CN(Cc2ccc(OC)cc2OC)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F COC(=O)C(O)(Cc1cn(CC(NC(=O)CN(Cc2ccc(OC)cc2OC)C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F HXFNOLKTICRAGL-DISQXCDDSA-N . PDC_01053 Oligopeptide 4 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 1 Investigative . 778.826 . C37H49F3N6O9 183.44 778.3513118 3.7523 55 3 12 16 "InChI=1S/C37H49F3N6O9/c1-23(20-45-22-26(43-44-45)19-36(51,32(49)54-9)37(38,39)40)41-31(48)35(5,6)46(21-25-15-16-27(52-7)18-29(25)53-8)30(47)28(17-24-13-11-10-12-14-24)42-33(50)55-34(2,3)4/h10-16,18,22-23,28,51H,17,19-21H2,1-9H3,(H,41,48)(H,42,50)/t23-,28-,36?/m0/s1" COC(=O)C(O)(Cc1cn(C[C@H](C)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2OC)C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nn1)C(F)(F)F COC(=O)C(O)(Cc1cn(CC(C)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2OC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)nn1)C(F)(F)F OXUIXGQPQNDWHF-KNOODLARSA-N . PDC_01054 Oligopeptide 2 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 2 Investigative . 742.837 . C35H53F3N6O8 174.21 742.3876973 4.1832 52 3 11 16 "InChI=1S/C35H53F3N6O8/c1-12-22(4)26(20-43-19-24(41-42-43)17-34(49,30(47)51-11)35(36,37)38)39-29(46)33(8,9)44(18-23-13-15-25(50-10)16-14-23)28(45)27(21(2)3)40-31(48)52-32(5,6)7/h13-16,19,21-22,26-27,49H,12,17-18,20H2,1-11H3,(H,39,46)(H,40,48)/t22-,26+,27-,34?/m0/s1" CC[C@H](C)[C@@H](Cn1cc(CC(O)(C(=O)OC)C(F)(F)F)nn1)NC(=O)C(C)(C)N(Cc1ccc(OC)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C CCC(C)C(Cn1cc(CC(O)(C(=O)OC)C(F)(F)F)nn1)NC(=O)C(C)(C)N(Cc1ccc(OC)cc1)C(=O)C(NC(=O)OC(C)(C)C)C(C)C FDSCSNNZOAOSNO-JLDMWCQKSA-N . PDC_01055 Oligopeptide 9 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate Investigative . 760.811 . C37H47F3N6O8 165.42 760.3407471 4.144 54 2 11 13 "InChI=1S/C37H47F3N6O8/c1-34(2,3)54-33(50)45-19-11-14-28(45)30(47)46(21-25-15-17-27(52-6)18-16-25)35(4,5)31(48)41-26(20-24-12-9-8-10-13-24)22-44-23-29(42-43-44)36(51,32(49)53-7)37(38,39)40/h8-10,12-13,15-18,23,26,28,51H,11,14,19-22H2,1-7H3,(H,41,48)/t26-,28-,36?/m0/s1" COC(=O)C(O)(c1cn(C[C@H](Cc2ccccc2)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1)C(F)(F)F COC(=O)C(O)(c1cn(CC(Cc2ccccc2)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2)C(=O)C2CCCN2C(=O)OC(C)(C)C)nn1)C(F)(F)F YCJAKWAELUVIFX-ZPGRGFNWSA-N . PDC_01056 Oligopeptide 8 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 2 Investigative . 688.701 . C30H43F3N6O9 183.44 688.3043616 2.301 48 3 12 14 "InChI=1S/C30H43F3N6O9/c1-17(2)21(14-39-15-23(36-37-39)29(44,26(42)47-9)30(31,32)33)35-24(40)16-38(13-19-10-11-20(45-7)12-22(19)46-8)25(41)18(3)34-27(43)48-28(4,5)6/h10-12,15,17-18,21,44H,13-14,16H2,1-9H3,(H,34,43)(H,35,40)/t18-,21+,29?/m0/s1" COC(=O)C(O)(c1cn(C[C@@H](NC(=O)CN(Cc2ccc(OC)cc2OC)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F COC(=O)C(O)(c1cn(CC(NC(=O)CN(Cc2ccc(OC)cc2OC)C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F VYJBRSQYMMMVNC-WLKGAWMKSA-N . PDC_01057 Oligopeptide 2 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 3 Investigative . 728.81 . C34H51F3N6O8 174.21 728.3720473 4.0972 51 3 11 15 "InChI=1S/C34H51F3N6O8/c1-12-21(4)24(18-42-19-25(40-41-42)33(48,29(46)50-11)34(35,36)37)38-28(45)32(8,9)43(17-22-13-15-23(49-10)16-14-22)27(44)26(20(2)3)39-30(47)51-31(5,6)7/h13-16,19-21,24,26,48H,12,17-18H2,1-11H3,(H,38,45)(H,39,47)/t21-,24+,26-,33?/m0/s1" CC[C@H](C)[C@@H](Cn1cc(C(O)(C(=O)OC)C(F)(F)F)nn1)NC(=O)C(C)(C)N(Cc1ccc(OC)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C CCC(C)C(Cn1cc(C(O)(C(=O)OC)C(F)(F)F)nn1)NC(=O)C(C)(C)N(Cc1ccc(OC)cc1)C(=O)C(NC(=O)OC(C)(C)C)C(C)C DCNBXLUONNXFHR-WGDRBCFFSA-N . PDC_01058 Oligopeptide 2 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 4 Investigative . 762.827 . C37H49F3N6O8 174.21 762.3563972 4.2938 54 3 11 15 "InChI=1S/C37H49F3N6O8/c1-23(2)29(42-33(50)54-34(3,4)5)30(47)46(20-25-15-17-27(52-8)18-16-25)35(6,7)31(48)41-26(19-24-13-11-10-12-14-24)21-45-22-28(43-44-45)36(51,32(49)53-9)37(38,39)40/h10-18,22-23,26,29,51H,19-21H2,1-9H3,(H,41,48)(H,42,50)/t26-,29-,36?/m0/s1" COC(=O)C(O)(c1cn(C[C@H](Cc2ccccc2)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F COC(=O)C(O)(c1cn(CC(Cc2ccccc2)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)nn1)C(F)(F)F NXPLIMRWLXPTFR-LBEPQXGYSA-N . PDC_01059 Oligopeptide 3 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 2 Investigative . 776.854 . C38H51F3N6O8 174.21 776.3720473 4.6839 55 3 11 16 "InChI=1S/C38H51F3N6O8/c1-10-24(2)30(43-34(51)55-35(3,4)5)31(48)47(21-26-16-18-28(53-8)19-17-26)36(6,7)32(49)42-27(20-25-14-12-11-13-15-25)22-46-23-29(44-45-46)37(52,33(50)54-9)38(39,40)41/h11-19,23-24,27,30,52H,10,20-22H2,1-9H3,(H,42,49)(H,43,51)/t24-,27-,30-,37?/m0/s1" CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(C(O)(C(=O)OC)C(F)(F)F)nn1 CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(OC)cc1)C(C)(C)C(=O)NC(Cc1ccccc1)Cn1cc(C(O)(C(=O)OC)C(F)(F)F)nn1 VWMYZSRTPGFCLG-ABIVWZCOSA-N . PDC_01060 Oligopeptide 4 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 2 Investigative . 764.799 . C36H47F3N6O9 183.44 764.3356617 3.6663 54 3 12 15 "InChI=1S/C36H47F3N6O9/c1-22(19-44-21-28(42-43-44)35(50,31(48)53-9)36(37,38)39)40-30(47)34(5,6)45(20-24-15-16-25(51-7)18-27(24)52-8)29(46)26(17-23-13-11-10-12-14-23)41-32(49)54-33(2,3)4/h10-16,18,21-22,26,50H,17,19-20H2,1-9H3,(H,40,47)(H,41,49)/t22-,26-,35?/m0/s1" COC(=O)C(O)(c1cn(C[C@H](C)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2OC)C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)nn1)C(F)(F)F COC(=O)C(O)(c1cn(CC(C)NC(=O)C(C)(C)N(Cc2ccc(OC)cc2OC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)nn1)C(F)(F)F QMWMUSPDLFYBOI-ZSBBXIMESA-N . PDC_01061 Oligopeptide 8 - Alpha-trifluoromethyl-alpha-hydroxy acid conjugate 3 Investigative . 646.62 . C27H37F3N6O9 183.44 646.2574114 1.2764 45 3 12 13 "InChI=1S/C27H37F3N6O9/c1-16(12-36-14-20(33-34-36)26(41,23(39)44-7)27(28,29)30)32-21(37)15-35(22(38)11-31-24(40)45-25(2,3)4)13-17-8-9-18(42-5)10-19(17)43-6/h8-10,14,16,41H,11-13,15H2,1-7H3,(H,31,40)(H,32,37)/t16-,26?/m0/s1" COC(=O)C(O)(c1cn(C[C@H](C)NC(=O)CN(Cc2ccc(OC)cc2OC)C(=O)CNC(=O)OC(C)(C)C)nn1)C(F)(F)F COC(=O)C(O)(c1cn(CC(C)NC(=O)CN(Cc2ccc(OC)cc2OC)C(=O)CNC(=O)OC(C)(C)C)nn1)C(F)(F)F VHYRJDPAAUEZCP-AJWVYOOVSA-N . PDC_01062 Tetrapeptide 11 - ()-Menthol conjugate Investigative . 664.844 . C37H52N4O7 151.93 664.3836 4.2914 48 4 7 16 "InChI=1S/C37H52N4O7/c1-24(2)18-30(35(44)39-22-34(43)48-32-19-26(5)16-17-29(32)25(3)4)40-33(42)21-38-36(45)31(20-27-12-8-6-9-13-27)41-37(46)47-23-28-14-10-7-11-15-28/h6-15,24-26,29-32H,16-23H2,1-5H3,(H,38,45)(H,39,44)(H,40,42)(H,41,46)/t26-,29+,30+,31+,32-/m1/s1" CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C CC(C)CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC1CC(C)CCC1C(C)C BREKHUFRHHJMCJ-CDPVQLQCSA-N . PDC_01063 Tetrapeptide 12 - Diacetone-D-glucose conjugate Investigative . 726.78 . C36H46N4O12 198.08 726.3112229 1.2009 52 4 12 14 "InChI=1S/C36H46N4O12/c1-21(39-34(45)46-19-23-14-10-7-11-15-23)31(43)40-24(16-22-12-8-6-9-13-22)32(44)38-17-26(41)37-18-27(42)48-29-28(25-20-47-35(2,3)50-25)49-33-30(29)51-36(4,5)52-33/h6-15,21,24-25,28-30,33H,16-20H2,1-5H3,(H,37,41)(H,38,44)(H,39,45)(H,40,43)/t21-,24-,25+,28+,29-,30+,33+/m0/s1" C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1 CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)OC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21 FLBFPWOPQAGEGP-LOINZFMISA-N . PDC_01064 Tetrapeptide 13 - Estrone conjugate Investigative . 707.868 . C42H49N3O7 139.9 707.3570509 5.8119 52 3 7 12 "InChI=1S/C42H49N3O7/c1-26(2)38(45-41(50)51-25-28-12-8-5-9-13-28)40(49)44-35(22-27-10-6-4-7-11-27)39(48)43-24-37(47)52-30-15-17-31-29(23-30)14-16-33-32(31)20-21-42(3)34(33)18-19-36(42)46/h4-13,15,17,23,26,32-35,38H,14,16,18-22,24-25H2,1-3H3,(H,43,48)(H,44,49)(H,45,50)/t32-,33-,34+,35+,38+,42+/m1/s1" CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12 KIZFOSNBVRASTI-DTXXBYHLSA-N . PDC_01065 Tetrapeptide 13 - D-galactopyranose conjugate Investigative . 697.782 . C36H47N3O11 168.98 697.3210593 2.7208 50 3 11 13 "InChI=1S/C36H47N3O11/c1-21(2)27(39-34(43)45-19-23-15-11-8-12-16-23)32(42)38-24(17-22-13-9-7-10-14-22)31(41)37-18-26(40)44-20-25-28-29(48-35(3,4)47-28)30-33(46-25)50-36(5,6)49-30/h7-16,21,24-25,27-30,33H,17-20H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t24-,25+,27-,28-,29-,30+,33+/m0/s1" CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12 KYBPYYRFEGFAIU-CCXOKGRUSA-N . PDC_01066 Tetrapeptide 14 - Nerol conjugate Investigative . 563.695 . C32H41N3O6 122.83 563.299536 4.3809 41 3 6 15 "InChI=1S/C32H41N3O6/c1-23(2)12-11-13-24(3)18-19-40-29(36)21-33-31(38)28(20-26-14-7-5-8-15-26)35-30(37)25(4)34-32(39)41-22-27-16-9-6-10-17-27/h5-10,12,14-18,25,28H,11,13,19-22H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/b24-18-/t25-,28-/m0/s1" CC(C)=CCC/C(C)=C\COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 CC(C)=CCCC(C)=CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1 AZFQNNYWTOULBB-IWXPXJIQSA-N . PDC_01067 Tetrapeptide 14 - Estrone conjugate Investigative . 796.106 . C49H69N3O6 122.83 795.5186369 9.0982 58 3 6 16 "InChI=1S/C49H69N3O6/c1-32(2)14-13-15-33(3)40-22-23-41-39-21-20-37-29-38(24-26-48(37,5)42(39)25-27-49(40,41)6)58-44(53)30-50-46(55)43(28-35-16-9-7-10-17-35)52-45(54)34(4)51-47(56)57-31-36-18-11-8-12-19-36/h7-12,16-20,32-34,38-43H,13-15,21-31H2,1-6H3,(H,50,55)(H,51,56)(H,52,54)/t33-,34+,38+,39+,40-,41+,42+,43+,48+,49-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](C)NC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CNC(=O)C(Cc5ccccc5)NC(=O)C(C)NC(=O)OCc5ccccc5)CCC4(C)C3CCC12C QCMLULFUINTCSC-NKKPOQRTSA-N . PDC_01068 Tetrapeptide 11 - 1H-Benzotriazole conjugate Investigative . 627.702 . C33H37N7O6 173.41 627.2805319 2.3725 46 4 9 14 "InChI=1S/C33H37N7O6/c1-22(2)17-26(31(43)35-20-30(42)40-28-16-10-9-15-25(28)38-39-40)36-29(41)19-34-32(44)27(18-23-11-5-3-6-12-23)37-33(45)46-21-24-13-7-4-8-14-24/h3-16,22,26-27H,17-21H2,1-2H3,(H,34,44)(H,35,43)(H,36,41)(H,37,45)/t26-,27-/m0/s1" CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)n1nnc2ccccc21 CC(C)CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)n1nnc2ccccc21 MLVLGKVHKIHSIM-SVBPBHIXSA-N . PDC_01069 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 1 Investigative . 628.129 . C34H34ClN5O5 143.33 627.2248469 6.0968 45 3 6 13 "InChI=1S/C34H34ClN5O5/c1-22(2)19-31(37-32(41)16-12-24-9-6-10-26(20-24)40(44)45)34(43)39-29(15-11-23-7-4-3-5-8-23)33(42)38-28-17-18-36-30-21-25(35)13-14-27(28)30/h3-10,12-14,16-18,20-22,29,31H,11,15,19H2,1-2H3,(H,37,41)(H,39,43)(H,36,38,42)/b16-12+/t29-,31-/m1/s1" CC(C)C[C@@H](NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)C=Cc1cccc([N+](=O)[O-])c1)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 NVWNISCZAGQTIT-OBPKHPNMSA-N . PDC_01070 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 2 Investigative . . . . . . . . . . . . . . . . PDC_01071 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 3 Investigative . 553.103 . C30H37ClN4O4 109.42 552.2503333 5.8837 39 3 5 10 "InChI=1S/C30H37ClN4O4/c1-19(2)17-26(35-29(38)39-30(3,4)5)28(37)34-24(14-11-20-9-7-6-8-10-20)27(36)33-23-15-16-32-25-18-21(31)12-13-22(23)25/h6-10,12-13,15-16,18-19,24,26H,11,14,17H2,1-5H3,(H,34,37)(H,35,38)(H,32,33,36)/t24-,26-/m1/s1" CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 PBBJQYZULGVWGI-AOYPEHQESA-N . PDC_01073 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 4 Investigative . 662.028 . C34H34BrClN4O3 100.19 660.1502807 6.9511 43 3 4 12 "InChI=1S/C34H34BrClN4O3/c1-22(2)20-31(38-32(41)17-11-24-8-12-25(35)13-9-24)34(43)40-29(16-10-23-6-4-3-5-7-23)33(42)39-28-18-19-37-30-21-26(36)14-15-27(28)30/h3-9,11-15,17-19,21-22,29,31H,10,16,20H2,1-2H3,(H,38,41)(H,40,43)(H,37,39,42)/b17-11+/t29-,31-/m1/s1" CC(C)C[C@@H](NC(=O)/C=C/c1ccc(Br)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)C=Cc1ccc(Br)cc1)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CTMQPVPWJJAEIJ-OTGPHFSISA-N . PDC_01074 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 5 Investigative . 617.577 . C34H34Cl2N4O3 100.19 616.2007963 6.842 43 3 4 12 "InChI=1S/C34H34Cl2N4O3/c1-22(2)20-31(38-32(41)17-11-24-8-12-25(35)13-9-24)34(43)40-29(16-10-23-6-4-3-5-7-23)33(42)39-28-18-19-37-30-21-26(36)14-15-27(28)30/h3-9,11-15,17-19,21-22,29,31H,10,16,20H2,1-2H3,(H,38,41)(H,40,43)(H,37,39,42)/b17-11+/t29-,31-/m1/s1" CC(C)C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)C=Cc1ccc(Cl)cc1)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 LUPZOGOAYVMTRO-OTGPHFSISA-N . PDC_01076 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 6 Investigative . 601.122 . C34H34ClFN4O3 100.19 600.2303468 6.3277 43 3 4 12 "InChI=1S/C34H34ClFN4O3/c1-22(2)19-31(38-32(41)16-12-24-9-6-10-26(36)20-24)34(43)40-29(15-11-23-7-4-3-5-8-23)33(42)39-28-17-18-37-30-21-25(35)13-14-27(28)30/h3-10,12-14,16-18,20-22,29,31H,11,15,19H2,1-2H3,(H,38,41)(H,40,43)(H,37,39,42)/b16-12+/t29-,31-/m1/s1" CC(C)C[C@@H](NC(=O)/C=C/c1cccc(F)c1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)C=Cc1cccc(F)c1)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 MSAHDSRVIGTIQD-OBPKHPNMSA-N . PDC_01077 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 7 Investigative . 613.158 . C35H37ClN4O4 109.42 612.2503333 6.1972 44 3 5 13 "InChI=1S/C35H37ClN4O4/c1-23(2)21-32(38-33(41)18-12-25-9-14-27(44-3)15-10-25)35(43)40-30(17-11-24-7-5-4-6-8-24)34(42)39-29-19-20-37-31-22-26(36)13-16-28(29)31/h4-10,12-16,18-20,22-23,30,32H,11,17,21H2,1-3H3,(H,38,41)(H,40,43)(H,37,39,42)/b18-12+/t30-,32-/m1/s1" COc1ccc(/C=C/C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccnc3cc(Cl)ccc23)cc1 COc1ccc(C=CC(=O)NC(CC(C)C)C(=O)NC(CCc2ccccc2)C(=O)Nc2ccnc3cc(Cl)ccc23)cc1 BKGKGOPGYNPAHW-QFLFUQIPSA-N . PDC_01078 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 8 Investigative . 625.213 . C37H41ClN4O3 100.19 624.2867189 7.312 45 3 4 13 "InChI=1S/C37H41ClN4O3/c1-24(2)22-34(40-35(43)19-13-27-10-14-28(15-11-27)25(3)4)37(45)42-32(18-12-26-8-6-5-7-9-26)36(44)41-31-20-21-39-33-23-29(38)16-17-30(31)33/h5-11,13-17,19-21,23-25,32,34H,12,18,22H2,1-4H3,(H,40,43)(H,42,45)(H,39,41,44)/b19-13+/t32-,34-/m1/s1" CC(C)C[C@@H](NC(=O)/C=C/c1ccc(C(C)C)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)C=Cc1ccc(C(C)C)cc1)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 WMWIKYUCCSIOIF-FLWMIOJYSA-N . PDC_01079 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 9 Investigative . 597.159 . C35H37ClN4O3 100.19 596.2554187 6.49702 43 3 4 12 "InChI=1S/C35H37ClN4O3/c1-23(2)21-32(38-33(41)18-14-26-11-9-24(3)10-12-26)35(43)40-30(17-13-25-7-5-4-6-8-25)34(42)39-29-19-20-37-31-22-27(36)15-16-28(29)31/h4-12,14-16,18-20,22-23,30,32H,13,17,21H2,1-3H3,(H,38,41)(H,40,43)(H,37,39,42)/b18-14+/t30-,32-/m1/s1" Cc1ccc(/C=C/C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccnc3cc(Cl)ccc23)cc1 Cc1ccc(C=CC(=O)NC(CC(C)C)C(=O)NC(CCc2ccccc2)C(=O)Nc2ccnc3cc(Cl)ccc23)cc1 FXFOELVYFQGULR-BGQUIQJRSA-N . PDC_01080 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 10 Investigative . 583.132 . C34H35ClN4O3 100.19 582.2397687 6.1886 42 3 4 12 "InChI=1S/C34H35ClN4O3/c1-23(2)21-31(37-32(40)18-14-25-11-7-4-8-12-25)34(42)39-29(17-13-24-9-5-3-6-10-24)33(41)38-28-19-20-36-30-22-26(35)15-16-27(28)30/h3-12,14-16,18-20,22-23,29,31H,13,17,21H2,1-2H3,(H,37,40)(H,39,42)(H,36,38,41)/b18-14+/t29-,31-/m1/s1" CC(C)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)C=Cc1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 PSHSHCJBAHFWFL-VMKFVAHDSA-N . PDC_01081 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 11 Investigative . 698.264 . C39H44ClN5O5 138.52 697.3030972 7.5356 50 4 6 13 "InChI=1S/C39H44ClN5O5/c1-25(2)23-34(43-35(46)20-14-27-11-16-29(17-12-27)42-38(49)50-39(3,4)5)37(48)45-32(19-13-26-9-7-6-8-10-26)36(47)44-31-21-22-41-33-24-28(40)15-18-30(31)33/h6-12,14-18,20-22,24-25,32,34H,13,19,23H2,1-5H3,(H,42,49)(H,43,46)(H,45,48)(H,41,44,47)/b20-14+/t32-,34-/m1/s1" CC(C)C[C@@H](NC(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)C=Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 DVTPVJRHQLRTMG-ONOKEDKKSA-N . PDC_01083 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 12 Investigative . 598.147 . C34H36ClN5O3 126.21 597.2506677 5.7708 43 4 5 12 "InChI=1S/C34H36ClN5O3/c1-22(2)20-31(38-32(41)17-11-24-8-13-26(36)14-9-24)34(43)40-29(16-10-23-6-4-3-5-7-23)33(42)39-28-18-19-37-30-21-25(35)12-15-27(28)30/h3-9,11-15,17-19,21-22,29,31H,10,16,20,36H2,1-2H3,(H,38,41)(H,40,43)(H,37,39,42)/b17-11+/t29-,31-/m1/s1" CC(C)C[C@@H](NC(=O)/C=C/c1ccc(N)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)C=Cc1ccc(N)cc1)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 UDPAZIWEUJOAIB-OTGPHFSISA-N . PDC_01085 Dipeptide 23 - 4-Amino-7-chloroquinoline conjugate 13 Investigative . 553.103 . C30H37ClN4O4 109.42 552.2503333 5.8837 39 3 5 10 "InChI=1S/C30H37ClN4O4/c1-19(2)17-26(35-29(38)39-30(3,4)5)28(37)34-24(14-11-20-9-7-6-8-10-20)27(36)33-23-15-16-32-25-18-21(31)12-13-22(23)25/h6-10,12-13,15-16,18-19,24,26H,11,14,17H2,1-5H3,(H,34,37)(H,35,38)(H,32,33,36)/t24-,26-/m1/s1" CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 PBBJQYZULGVWGI-AOYPEHQESA-N . PDC_01086 EGFR-binding peptide (EBP) - Doxorubicin conjugate Investigative . 2062.325 . C94H128N14O32S3 739.72 2060.798121 -1.2655 143 25 34 56 "InChI=1S/C94H128N14O32S3/c1-10-44(4)76(108-91(132)61(35-49-22-26-51(110)27-23-49)105-87(128)58(30-32-143-9)100-84(125)55(96)41-141)92(133)102-57(28-29-68(113)114)85(126)98-45(5)82(123)103-59(33-43(2)3)89(130)106-62(37-69(115)116)90(131)101-56(86(127)104-60(34-48-20-24-50(109)25-21-48)88(129)99-46(6)83(124)107-63(42-142)93(134)135)16-11-12-31-97-67(112)18-14-19-70(117)138-40-66(111)94(136)38-53-73(65(39-94)140-71-36-54(95)77(118)47(7)139-71)81(122)75-74(79(53)120)78(119)52-15-13-17-64(137-8)72(52)80(75)121/h13,15,17,20-27,43-47,54-63,65,71,76-77,109-110,118,120,122,136,141-142H,10-12,14,16,18-19,28-42,95-96H2,1-9H3,(H,97,112)(H,98,126)(H,99,129)(H,100,125)(H,101,131)(H,102,133)(H,103,123)(H,104,127)(H,105,128)(H,106,130)(H,107,124)(H,108,132)(H,113,114)(H,115,116)(H,134,135)/t44-,45-,46-,47-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,71-,76-,77+,94-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCNC(=O)CCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CS)C(=O)O NXOWGOSFXJOUOC-BXGBUJIHSA-N . PDC_01087 EGFR-binding peptide (EBP) - Fmoc-protected doxorubicine conjugate Investigative . 2506.811 . C124H148N14O36S3 764.34 2504.93428 5.8945 177 25 36 62 "InChI=1S/C124H148N14O36S3/c1-10-62(4)104(138-118(161)88(51-67-38-42-69(140)43-39-67)133-114(157)84(46-48-177-9)129-119(162)90(59-175)137-123(167)172-57-81-76-29-17-13-25-72(76)73-26-14-18-30-77(73)81)120(163)130-83(44-45-96(143)144)112(155)126-63(5)110(153)131-86(49-61(2)3)116(159)134-89(52-97(145)146)117(160)128-82(113(156)132-87(50-66-36-40-68(139)41-37-66)115(158)127-64(6)111(154)135-91(60-176)121(164)165)32-19-20-47-125-95(142)34-22-35-98(147)170-58-94(141)124(168)54-79-101(109(152)103-102(107(79)150)106(149)78-31-21-33-92(169-8)100(78)108(103)151)93(55-124)174-99-53-85(105(148)65(7)173-99)136-122(166)171-56-80-74-27-15-11-23-70(74)71-24-12-16-28-75(71)80/h11-18,21,23-31,33,36-43,61-65,80-91,93,99,104-105,139-140,148,150,152,168,175-176H,10,19-20,22,32,34-35,44-60H2,1-9H3,(H,125,142)(H,126,155)(H,127,158)(H,128,160)(H,129,162)(H,130,163)(H,131,153)(H,132,156)(H,133,157)(H,134,159)(H,135,154)(H,136,166)(H,137,167)(H,138,161)(H,143,144)(H,145,146)(H,164,165)/t62-,63-,64-,65-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,93-,99-,104-,105+,124-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCNC(=O)CCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)OCC4c5ccccc5-c5ccccc54)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CS)C(=O)O AUVXSKLJGQSYOR-MBHWYACESA-N . PDC_01088 ErbB-2-binding peptide - Daunorubicin conjugate Investigative . 1446.576 . C72H91N11O21 504.84 1445.639099 -0.035 104 16 23 29 "InChI=1S/C72H91N11O21/c1-32(2)23-46(76-52(87)31-102-82-36(7)72(100)27-42-55(51(28-72)104-53-26-43(73)60(88)35(6)103-53)64(92)57-56(62(42)90)61(89)41-14-11-17-50(101-8)54(41)63(57)91)67(95)81-59(34(5)85)70(98)80-58(33(3)4)69(97)79-48(30-84)71(99)83-22-12-16-49(83)68(96)78-47(25-38-29-75-44-15-10-9-13-40(38)44)66(94)77-45(65(74)93)24-37-18-20-39(86)21-19-37/h9-11,13-15,17-21,29,32-35,43,45-49,51,53,58-60,75,84-86,88,90,92,100H,12,16,22-28,30-31,73H2,1-8H3,(H2,74,93)(H,76,87)(H,77,94)(H,78,96)(H,79,97)(H,80,98)(H,81,95)/t34-,35+,43+,45+,46+,47+,48+,49+,51+,53+,58+,59+,60-,72+/m1/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=NOCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)[C@@H](C)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NOCC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)C)C(C)O)CC3OC1CC(N)C(O)C(C)O1 WZIQXYMJRWSXRO-YGOKHFBXSA-N . PDC_01089 "Elastin (fragment) 1 - 3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole conjugate 1" Investigative . 3129.634 . C157H215FN32O35 902.13 3127.601165 -0.955 225 24 36 75 "InChI=1S/C157H215FN32O35/c1-90(2)131(177-124(197)83-164-142(208)112-53-35-65-186(112)149(215)108(74-98-44-26-18-27-45-98)174-120(193)78-159-138(204)105(60-61-130(203)223-103-50-32-21-33-51-103)171-123(196)89-170-156(222)224-157(13,14)15)146(212)167-87-128(201)181-135(94(9)10)154(220)188-67-37-55-114(188)144(210)166-85-126(199)179-133(92(5)6)148(214)169-88-129(202)182-136(95(11)12)155(221)189-68-38-56-115(189)145(211)165-84-125(198)178-132(91(3)4)147(213)168-86-127(200)180-134(93(7)8)153(219)187-66-36-54-113(187)143(209)163-82-119(192)173-107(73-97-42-24-17-25-43-97)139(205)160-79-121(194)175-109(75-99-46-28-19-29-47-99)150(216)185-64-34-52-111(185)141(207)162-81-118(191)172-106(72-96-40-22-16-23-41-96)140(206)161-80-122(195)176-110(76-100-48-30-20-31-49-100)151(217)190-69-39-57-116(190)152(218)184-70-62-101(63-71-184)137-104-59-58-102(158)77-117(104)225-183-137/h16-20,22-31,40-49,58-59,77,90-95,101,103,105-116,131-136H,21,32-39,50-57,60-76,78-89H2,1-15H3,(H,159,204)(H,160,205)(H,161,206)(H,162,207)(H,163,209)(H,164,208)(H,165,211)(H,166,210)(H,167,212)(H,168,213)(H,169,214)(H,170,222)(H,171,196)(H,172,191)(H,173,192)(H,174,193)(H,175,194)(H,176,195)(H,177,197)(H,178,198)(H,179,199)(H,180,200)(H,181,201)(H,182,202)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,131-,132-,133-,134-,135-,136-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C AXITYBPIXCMJTH-OEMJBEGNSA-N . PDC_01090 "Pentapeptide 7 - 3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole conjugate" Investigative . . . . . . . . . . . . . . . . PDC_01091 "Pentapeptide 8 - 3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole conjugate" Investigative . . . . . . . . . . . . . . . . PDC_01093 "Pentapeptide 10 - 3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole conjugate" Investigative . . . . . . . . . . . . . . . . PDC_01100 "Elastin (fragment) 1 - 3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole conjugate" Investigative . . . . . . . . . . . . . . . . PDC_01102 "Elastin (fragment) 2 - 3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole conjugate" Investigative . 3129.634 . C157H215FN32O35 902.13 3127.601165 -0.955 225 24 36 75 "InChI=1S/C157H215FN32O35/c1-90(2)131(177-126(199)85-164-143(209)114-55-37-67-188(114)154(220)135(94(9)10)181-128(201)87-168-147(213)133(92(5)6)179-124(197)83-162-141(207)112-53-35-65-186(112)149(215)107(73-97-42-24-17-25-43-97)173-119(192)78-159-138(204)105(60-61-130(203)223-103-50-32-21-33-51-103)171-123(196)89-170-156(222)224-157(13,14)15)145(211)166-81-121(194)175-109(75-99-46-28-19-29-47-99)151(217)185-64-34-52-111(185)140(206)161-80-118(191)172-106(72-96-40-22-16-23-41-96)139(205)160-79-120(193)174-108(74-98-44-26-18-27-45-98)150(216)187-66-36-54-113(187)142(208)163-84-125(198)180-134(93(7)8)148(214)169-88-129(202)182-136(95(11)12)155(221)189-68-38-56-115(189)144(210)165-86-127(200)178-132(91(3)4)146(212)167-82-122(195)176-110(76-100-48-30-20-31-49-100)152(218)190-69-39-57-116(190)153(219)184-70-62-101(63-71-184)137-104-59-58-102(158)77-117(104)225-183-137/h16-20,22-31,40-49,58-59,77,90-95,101,103,105-116,131-136H,21,32-39,50-57,60-76,78-89H2,1-15H3,(H,159,204)(H,160,205)(H,161,206)(H,162,207)(H,163,208)(H,164,209)(H,165,210)(H,166,211)(H,167,212)(H,168,213)(H,169,214)(H,170,222)(H,171,196)(H,172,191)(H,173,192)(H,174,193)(H,175,194)(H,176,195)(H,177,199)(H,178,200)(H,179,197)(H,180,198)(H,181,201)(H,182,202)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,131-,132-,133-,134-,135-,136-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C OUZNENVARNPABX-OEMJBEGNSA-N . PDC_01103 Cell-penetrating octaarginine and lung-targeting peptide - Pemetrexed conjugate 1 Investigative . 2889.329 . C118H202N54O30S 1463.84 2887.566162 -16.87545 203 52 39 101 "InChI=1S/C118H202N54O30S/c1-8-59(6)88(120)107(200)166-74(34-37-85(179)180)103(196)168-77(49-58(4)5)105(198)169-76(48-57(2)3)104(197)165-73(33-36-79(119)173)95(188)154-60(7)91(184)158-65(19-10-40-141-110(124)125)93(186)152-51-80(174)150-54-83(177)156-78(55-203-56-84(178)170-118-171-90-87(106(199)172-118)63(50-151-90)32-29-61-27-30-62(31-28-61)92(185)167-75(108(201)202)35-38-86(181)182)94(187)153-52-81(175)149-53-82(176)155-66(20-11-41-142-111(126)127)96(189)159-68(22-13-43-144-113(130)131)98(191)161-70(24-15-45-146-115(134)135)100(193)163-72(26-17-47-148-117(138)139)102(195)164-71(25-16-46-147-116(136)137)101(194)162-69(23-14-44-145-114(132)133)99(192)160-67(21-12-42-143-112(128)129)97(190)157-64(89(121)183)18-9-39-140-109(122)123/h27-28,30-31,50,57-60,64-78,88H,8-26,29,32-49,51-56,120H2,1-7H3,(H2,119,173)(H2,121,183)(H,149,175)(H,150,174)(H,152,186)(H,153,187)(H,154,188)(H,155,176)(H,156,177)(H,157,190)(H,158,184)(H,159,189)(H,160,192)(H,161,191)(H,162,194)(H,163,193)(H,164,195)(H,165,197)(H,166,200)(H,167,185)(H,168,196)(H,169,198)(H,179,180)(H,181,182)(H,201,202)(H4,122,123,140)(H4,124,125,141)(H4,126,127,142)(H4,128,129,143)(H4,130,131,144)(H4,132,133,145)(H4,134,135,146)(H4,136,137,147)(H4,138,139,148)(H3,151,170,171,172,178,199)/t59-,60-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,88-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1)C(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O YRWVPWMEIZTLHV-IPUWUCDQSA-N . PDC_01104 Octaarginine - Pemetrexed conjugate 1 Investigative . 1951.231 . C77H131N41O18S 1059.65 1950.031647 -13.05322 137 38 27 67 "InChI=1S/C77H131N41O18S/c78-41(9-1-25-96-69(80)81)59(126)108-43(11-3-27-98-71(84)85)61(128)110-45(13-5-29-100-73(88)89)63(130)112-47(15-7-31-102-75(92)93)65(132)114-48(16-8-32-103-76(94)95)66(133)113-46(14-6-30-101-74(90)91)64(131)111-44(12-4-28-99-72(86)87)62(129)109-42(10-2-26-97-70(82)83)60(127)106-34-51(119)104-35-52(120)107-50(56(79)124)36-137-37-53(121)116-77-117-57-55(67(134)118-77)40(33-105-57)22-19-38-17-20-39(21-18-38)58(125)115-49(68(135)136)23-24-54(122)123/h17-18,20-21,33,41-50H,1-16,19,22-32,34-37,78H2,(H2,79,124)(H,104,119)(H,106,127)(H,107,120)(H,108,126)(H,109,129)(H,110,128)(H,111,131)(H,112,130)(H,113,133)(H,114,132)(H,115,125)(H,122,123)(H,135,136)(H4,80,81,96)(H4,82,83,97)(H4,84,85,98)(H4,86,87,99)(H4,88,89,100)(H4,90,91,101)(H4,92,93,102)(H4,94,95,103)(H3,105,116,117,118,121,134)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1)C(N)=O ZFGSXIKIHONCJF-SARDKLJWSA-N . PDC_01105 Lung-targeting peptide - Pemetrexed conjugate 1 Investigative . 1525.713 . C66H100N20O20S 670.14 1524.714347 -4.4634 107 21 21 49 "InChI=1S/C66H100N20O20S/c1-8-33(6)52(68)63(104)80-40(18-21-49(91)92)59(100)82-43(25-32(4)5)61(102)83-42(24-31(2)3)60(101)79-39(17-20-45(67)87)58(99)76-34(7)55(96)78-38(10-9-23-72-65(70)71)57(98)75-27-46(88)73-28-47(89)77-44(53(69)95)29-107-30-48(90)84-66-85-54-51(62(103)86-66)37(26-74-54)16-13-35-11-14-36(15-12-35)56(97)81-41(64(105)106)19-22-50(93)94/h11-12,14-15,26,31-34,38-44,52H,8-10,13,16-25,27-30,68H2,1-7H3,(H2,67,87)(H2,69,95)(H,73,88)(H,75,98)(H,76,99)(H,77,89)(H,78,96)(H,79,101)(H,80,104)(H,81,97)(H,82,100)(H,83,102)(H,91,92)(H,93,94)(H,105,106)(H4,70,71,72)(H3,74,84,85,86,90,103)/t33-,34-,38-,39-,40-,41-,42-,43-,44-,52-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1)C(N)=O CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1)C(N)=O NYVAZUNCBGCYDL-KMQMCILPSA-N . PDC_01106 Cell-penetrating octaarginine and lung-targeting peptide - Pemetrexed conjugate 2 Investigative . 2917.383 . C120H206N54O30S 1441.84 2915.597462 -16.69865 205 50 41 101 "InChI=1S/C120H206N54O30S/c1-10-61(6)90(122)109(201)168-76(36-39-87(181)182)105(197)170-79(51-60(4)5)107(199)171-78(50-59(2)3)106(198)167-75(35-38-81(121)175)97(189)156-62(7)93(185)160-67(21-12-42-143-112(126)127)95(187)154-53-82(176)152-56-85(179)158-80(57-205-58-86(180)172-120-173-92-89(108(200)174-120)65(52-153-92)34-31-63-29-32-64(33-30-63)94(186)169-77(110(202)204-9)37-40-88(183)203-8)96(188)155-54-83(177)151-55-84(178)157-68(22-13-43-144-113(128)129)98(190)161-70(24-15-45-146-115(132)133)100(192)163-72(26-17-47-148-117(136)137)102(194)165-74(28-19-49-150-119(140)141)104(196)166-73(27-18-48-149-118(138)139)103(195)164-71(25-16-46-147-116(134)135)101(193)162-69(23-14-44-145-114(130)131)99(191)159-66(91(123)184)20-11-41-142-111(124)125/h29-30,32-33,52,59-62,66-80,90H,10-28,31,34-51,53-58,122H2,1-9H3,(H2,121,175)(H2,123,184)(H,151,177)(H,152,176)(H,154,187)(H,155,188)(H,156,189)(H,157,178)(H,158,179)(H,159,191)(H,160,185)(H,161,190)(H,162,193)(H,163,192)(H,164,195)(H,165,194)(H,166,196)(H,167,198)(H,168,201)(H,169,186)(H,170,197)(H,171,199)(H,181,182)(H4,124,125,142)(H4,126,127,143)(H4,128,129,144)(H4,130,131,145)(H4,132,133,146)(H4,134,135,147)(H4,136,137,148)(H4,138,139,149)(H4,140,141,150)(H3,153,172,173,174,180,200)/t61-,62-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,90-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)cc3)c[nH]c2[nH]1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)OC)C(=O)OC)cc3)c[nH]c2[nH]1)C(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O DQTFMHCTONDDJZ-IHQWPYIGSA-N . PDC_01107 Octaarginine - Pemetrexed conjugate 2 Investigative . 1979.285 . C79H135N41O18S 1037.65 1978.062947 -12.87642 139 36 29 67 "InChI=1S/C79H135N41O18S/c1-137-56(124)26-25-51(70(136)138-2)117-60(126)41-22-19-40(20-23-41)21-24-42-35-107-59-57(42)69(135)120-79(119-59)118-55(123)39-139-38-52(58(81)125)109-54(122)37-106-53(121)36-108-62(128)44(12-4-28-99-72(84)85)111-64(130)46(14-6-30-101-74(88)89)113-66(132)48(16-8-32-103-76(92)93)115-68(134)50(18-10-34-105-78(96)97)116-67(133)49(17-9-33-104-77(94)95)114-65(131)47(15-7-31-102-75(90)91)112-63(129)45(13-5-29-100-73(86)87)110-61(127)43(80)11-3-27-98-71(82)83/h19-20,22-23,35,43-52H,3-18,21,24-34,36-39,80H2,1-2H3,(H2,81,125)(H,106,121)(H,108,128)(H,109,122)(H,110,127)(H,111,130)(H,112,129)(H,113,132)(H,114,131)(H,115,134)(H,116,133)(H,117,126)(H4,82,83,98)(H4,84,85,99)(H4,86,87,100)(H4,88,89,101)(H4,90,91,102)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H3,107,118,119,120,123,135)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(CCc2c[nH]c3[nH]c(NC(=O)CSC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O)nc(=O)c23)cc1)C(=O)OC COC(=O)CCC(NC(=O)c1ccc(CCc2c[nH]c3[nH]c(NC(=O)CSCC(NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(N)=O)nc(=O)c23)cc1)C(=O)OC GKTTWHBYCWNHDY-XVPUUEGOSA-N . PDC_01108 Lung-targeting peptide - Pemetrexed conjugate 2 Investigative . 1553.767 . C68H104N20O20S 648.14 1552.745647 -4.2866 109 19 23 49 "InChI=1S/C68H104N20O20S/c1-10-35(6)54(70)65(105)82-42(20-23-51(93)94)61(101)84-45(27-34(4)5)63(103)85-44(26-33(2)3)62(102)81-41(19-22-47(69)89)60(100)78-36(7)57(97)80-40(12-11-25-74-67(72)73)59(99)77-29-48(90)75-30-49(91)79-46(55(71)96)31-109-32-50(92)86-68-87-56-53(64(104)88-68)39(28-76-56)18-15-37-13-16-38(17-14-37)58(98)83-43(66(106)108-9)21-24-52(95)107-8/h13-14,16-17,28,33-36,40-46,54H,10-12,15,18-27,29-32,70H2,1-9H3,(H2,69,89)(H2,71,96)(H,75,90)(H,77,99)(H,78,100)(H,79,91)(H,80,97)(H,81,102)(H,82,105)(H,83,98)(H,84,101)(H,85,103)(H,93,94)(H4,72,73,74)(H3,76,86,87,88,92,104)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,54-/m0/s1" CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)cc3)c[nH]c2[nH]1)C(N)=O CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CSCC(=O)Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)OC)C(=O)OC)cc3)c[nH]c2[nH]1)C(N)=O UZZCKYZRWCERCT-KPBGDJOUSA-N . PDC_01109 Tripeptide 29 - C-5-modified neomycin B analog conjugate Investigative . 2580.896 . C130H178N12O42 657.99 2579.216158 15.9221 184 9 44 41 "InChI=1S/C130H178N12O42/c1-69(143)164-97-86(135-115(155)178-124(13,14)15)61-87(136-116(156)179-125(16,17)18)98(173-109-95(138-117(157)180-126(19,20)21)102(167-72(4)146)99(165-70(2)144)92(170-109)62-131-112(152)176-122(7,8)9)104(97)175-111-105(169-74(6)148)101(174-110-96(139-118(158)181-127(22,23)24)103(168-73(5)147)100(166-71(3)145)93(171-110)63-132-113(153)177-123(10,11)12)94(172-111)66-140(119(159)182-128(25,26)27)58-46-45-55-85(106(149)134-89(108(151)162-67-75-47-35-34-36-48-75)60-77-65-142(121(161)184-130(31,32)33)91-57-44-42-50-79(77)91)133-107(150)88(59-76-64-141(120(160)183-129(28,29)30)90-56-43-41-49-78(76)90)137-114(154)163-68-84-82-53-39-37-51-80(82)81-52-38-40-54-83(81)84/h34-44,47-54,56-57,64-65,84-89,92-105,109-111H,45-46,55,58-63,66-68H2,1-33H3,(H,131,152)(H,132,153)(H,133,150)(H,134,149)(H,135,155)(H,136,156)(H,137,154)(H,138,157)(H,139,158)/t85-,86+,87-,88-,89-,92+,93-,94+,95+,96+,97-,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111-/m0/s1" CC(=O)O[C@@H]1[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]3O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)OC(C)(C)C)O[C@@H]2CN(CCCC[C@H](NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)OCc2ccccc2)C(=O)OC(C)(C)C)O[C@@H](CNC(=O)OC(C)(C)C)[C@H]1OC(C)=O CC(=O)OC1C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC2OC(CNC(=O)OC(C)(C)C)C(OC(C)=O)C(OC(C)=O)C2NC(=O)OC(C)(C)C)C1OC1OC(CN(CCCCC(NC(=O)C(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C(OC2OC(CNC(=O)OC(C)(C)C)C(OC(C)=O)C(OC(C)=O)C2NC(=O)OC(C)(C)C)C1OC(C)=O HUEUSIGMMQMKAS-DNZUYCEUSA-N . PDC_01110 QQRFEXEFEQQ - Functionalized oligo p-phenylenevinylene (OPV) conjugate Investigative . 1820.981 . C88H113N19O24 730.31 1819.820585 -2.2481 131 21 22 59 "InChI=1S/C88H113N19O24/c1-49(108)98-61(29-36-71(90)110)81(123)103-64(31-38-73(92)112)84(126)101-59(15-10-42-96-88(94)95)80(122)106-66(43-52-11-6-4-7-12-52)86(128)102-60(32-39-75(114)115)79(121)97-48-55-22-18-51(19-23-55)25-27-57-47-68(130-2)56(46-69(57)131-3)26-24-50-16-20-54(21-17-50)45-74(113)99-62(33-40-76(116)117)82(124)107-67(44-53-13-8-5-9-14-53)87(129)105-65(34-41-77(118)119)85(127)104-63(30-37-72(91)111)83(125)100-58(78(93)120)28-35-70(89)109/h4-9,11-14,16-27,46-47,58-67H,10,15,28-45,48H2,1-3H3,(H2,89,109)(H2,90,110)(H2,91,111)(H2,92,112)(H2,93,120)(H,97,121)(H,98,108)(H,99,113)(H,100,125)(H,101,126)(H,102,128)(H,103,123)(H,104,127)(H,105,129)(H,106,122)(H,107,124)(H,114,115)(H,116,117)(H,118,119)(H4,94,95,96)/b26-24+,27-25+/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1" COc1cc(/C=C/c2ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)cc2)c(OC)cc1/C=C/c1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)cc1 COc1cc(C=Cc2ccc(CC(=O)NC(CCC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(N)=O)cc2)c(OC)cc1C=Cc1ccc(CNC(=O)C(CCC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(C)=O)cc1 QTKKXJDJTWWPCM-NVHOVIPISA-N . PDC_01111 QQXFXXXFQQQ - Functionalized oligo p-phenylenevinylene (OPV) conjugate Investigative . 1748.022 . C87H118N20O19 675.16 1746.888212 -2.4139 126 20 22 58 "InChI=1S/C87H118N20O19/c1-51(108)98-64(33-38-73(92)110)82(119)103-66(35-40-75(94)112)84(121)102-63(19-12-44-90)81(118)107-68(45-54-13-6-4-7-14-54)86(123)101-61(17-10-42-88)79(116)97-50-57-26-22-53(23-27-57)29-31-59-49-70(125-2)58(48-71(59)126-3)30-28-52-20-24-56(25-21-52)47-77(114)99-62(18-11-43-89)80(117)106-69(46-55-15-8-5-9-16-55)87(124)105-67(36-41-76(95)113)85(122)104-65(34-39-74(93)111)83(120)100-60(78(96)115)32-37-72(91)109/h4-9,13-16,20-31,48-49,60-69H,10-12,17-19,32-47,50,88-90H2,1-3H3,(H2,91,109)(H2,92,110)(H2,93,111)(H2,94,112)(H2,95,113)(H2,96,115)(H,97,116)(H,98,108)(H,99,114)(H,100,120)(H,101,123)(H,102,121)(H,103,119)(H,104,122)(H,105,124)(H,106,117)(H,107,118)/b30-28+,31-29+/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1" COc1cc(/C=C/c2ccc(CC(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)cc2)c(OC)cc1/C=C/c1ccc(CNC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)cc1 COc1cc(C=Cc2ccc(CC(=O)NC(CCCN)C(=O)NC(Cc3ccccc3)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(N)=O)cc2)c(OC)cc1C=Cc1ccc(CNC(=O)C(CCCN)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCN)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(C)=O)cc1 CHVZHSZKAXHRCO-DPCWXYKUSA-N . PDC_01112 Tripeptide 30 - Beta-carboline derivative conjugate 1 Investigative . 678.746 . C37H38N6O7 205.51 678.2801976 2.5527 50 8 6 14 "InChI=1S/C37H38N6O7/c44-33(45)15-14-28(41-35(47)29-18-25-24-11-5-7-13-27(24)40-32(25)20-39-29)34(46)42-30(16-21-8-2-1-3-9-21)36(48)43-31(37(49)50)17-22-19-38-26-12-6-4-10-23(22)26/h1-13,19,28-31,38-40H,14-18,20H2,(H,41,47)(H,42,46)(H,43,48)(H,44,45)(H,49,50)/t28-,29-,30-,31-/m0/s1" O=C(O)CC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O O=C(O)CCC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O UKQIVPSRYGGWSX-ORYMTKCHSA-N . PDC_01113 Tripeptide 31 - Beta-carboline derivative conjugate 1 Investigative . 664.719 . C36H36N6O7 205.51 664.2645475 2.1626 49 8 6 13 "InChI=1S/C36H36N6O7/c43-32(44)17-29(41-33(45)27-16-24-23-11-5-7-13-26(23)39-31(24)19-38-27)35(47)40-28(14-20-8-2-1-3-9-20)34(46)42-30(36(48)49)15-21-18-37-25-12-6-4-10-22(21)25/h1-13,18,27-30,37-39H,14-17,19H2,(H,40,47)(H,41,45)(H,42,46)(H,43,44)(H,48,49)/t27-,28-,29-,30-/m0/s1" O=C(O)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O O=C(O)CC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O IBGCWDTYGJDIHB-KRCBVYEFSA-N . PDC_01114 Tripeptide 32 - Beta-carboline derivative conjugate Investigative . 705.82 . C38H43N9O5 232.61 705.3387155 1.7415 52 9 6 15 "InChI=1S/C38H43N9O5/c39-38(40)41-16-8-15-29(45-35(49)30-19-26-25-12-5-7-14-28(25)44-33(26)21-43-30)34(48)46-31(17-22-9-2-1-3-10-22)36(50)47-32(37(51)52)18-23-20-42-27-13-6-4-11-24(23)27/h1-7,9-14,20,29-32,42-44H,8,15-19,21H2,(H,45,49)(H,46,48)(H,47,50)(H,51,52)(H4,39,40,41)/t29-,30-,31-,32-/m0/s1" NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O NC(N)=NCCCC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O WUXGXHZIESNJHJ-YDPTYEFTSA-N . PDC_01115 Tripeptide 33 - Beta-carboline derivative conjugate 1 Investigative . 712.807 . C41H40N6O6 188.44 712.300933 3.6362 53 8 6 13 "InChI=1S/C41H40N6O6/c48-27-16-14-25(15-17-27)19-35(45-38(49)33-21-30-29-11-5-7-13-32(29)44-37(30)23-43-33)39(50)46-34(18-24-8-2-1-3-9-24)40(51)47-36(41(52)53)20-26-22-42-31-12-6-4-10-28(26)31/h1-17,22,33-36,42-44,48H,18-21,23H2,(H,45,49)(H,46,50)(H,47,51)(H,52,53)/t33-,34-,35-,36-/m0/s1" O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1 DOCGLULOOKKVGJ-ZYADHFCISA-N . PDC_01116 Tripeptide 34 - Beta-carboline derivative conjugate 1 Investigative . 636.709 . C35H36N6O6 188.44 636.2696329 1.6802 47 8 6 12 "InChI=1S/C35H36N6O6/c42-19-31(41-32(43)27-16-24-23-11-5-7-13-26(23)38-30(24)18-37-27)34(45)39-28(14-20-8-2-1-3-9-20)33(44)40-29(35(46)47)15-21-17-36-25-12-6-4-10-22(21)25/h1-13,17,27-29,31,36-38,42H,14-16,18-19H2,(H,39,45)(H,40,44)(H,41,43)(H,46,47)/t27-,28-,29-,31-/m0/s1" O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C1Cc2c([nH]c3ccccc23)CN1 ICMNBYWRAPKBHX-KECWCRPSSA-N . PDC_01117 Tripeptide 35 - Beta-carboline derivative conjugate 1 Investigative . 663.735 . C36H37N7O6 211.3 663.2805319 1.5633 49 8 6 13 "InChI=1S/C36H37N7O6/c37-32(44)17-29(42-33(45)27-16-24-23-11-5-7-13-26(23)40-31(24)19-39-27)35(47)41-28(14-20-8-2-1-3-9-20)34(46)43-30(36(48)49)15-21-18-38-25-12-6-4-10-22(21)25/h1-13,18,27-30,38-40H,14-17,19H2,(H2,37,44)(H,41,47)(H,42,45)(H,43,46)(H,48,49)/t27-,28-,29-,30-/m0/s1" NC(=O)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O NC(=O)CC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O IYDHXHJTVYZNIX-KRCBVYEFSA-N . PDC_01118 Tripeptide 36 - Beta-carboline derivative conjugate 1 Investigative . 677.762 . C37H39N7O6 211.3 677.296182 1.9534 50 8 6 14 "InChI=1S/C37H39N7O6/c38-33(45)15-14-28(42-35(47)29-18-25-24-11-5-7-13-27(24)41-32(25)20-40-29)34(46)43-30(16-21-8-2-1-3-9-21)36(48)44-31(37(49)50)17-22-19-39-26-12-6-4-10-23(22)26/h1-13,19,28-31,39-41H,14-18,20H2,(H2,38,45)(H,42,47)(H,43,46)(H,44,48)(H,49,50)/t28-,29-,30-,31-/m0/s1" NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O NC(=O)CCC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O XUXFPZSQSAEYJZ-ORYMTKCHSA-N . PDC_01119 Tripeptide 37 - Beta-carboline derivative conjugate 1 Investigative . 677.806 . C38H43N7O5 194.23 677.3325675 2.8169 50 8 6 15 "InChI=1S/C38H43N7O5/c39-17-9-8-16-30(43-36(47)31-20-27-26-13-5-7-15-29(26)42-34(27)22-41-31)35(46)44-32(18-23-10-2-1-3-11-23)37(48)45-33(38(49)50)19-24-21-40-28-14-6-4-12-25(24)28/h1-7,10-15,21,30-33,40-42H,8-9,16-20,22,39H2,(H,43,47)(H,44,46)(H,45,48)(H,49,50)/t30-,31-,32-,33-/m0/s1" NCCCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O NCCCCC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O YTUKKNJRUDSNEG-YRCZKMHPSA-N . PDC_01120 Tripeptide 38 - Beta-carboline derivative conjugate 1 Investigative . 686.773 . C38H38N8O5 196.89 686.2965163 2.6537 51 8 6 13 "InChI=1S/C38H38N8O5/c47-35(30-17-27-26-11-5-7-13-29(26)43-34(27)20-41-30)45-32(16-24-19-39-21-42-24)37(49)44-31(14-22-8-2-1-3-9-22)36(48)46-33(38(50)51)15-23-18-40-28-12-6-4-10-25(23)28/h1-13,18-19,21,30-33,40-41,43H,14-17,20H2,(H,39,42)(H,44,49)(H,45,47)(H,46,48)(H,50,51)/t30-,31-,32-,33-/m0/s1" O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1 OFGYOKYBMNRXMX-YRCZKMHPSA-N . PDC_01121 Tripeptide 39 - Beta-carboline derivative conjugate 1 Investigative . 650.736 . C36H38N6O6 188.44 650.2852829 2.0687 48 8 6 12 "InChI=1S/C36H38N6O6/c1-20(43)32(42-33(44)28-17-25-24-12-6-8-14-27(24)39-31(25)19-38-28)35(46)40-29(15-21-9-3-2-4-10-21)34(45)41-30(36(47)48)16-22-18-37-26-13-7-5-11-23(22)26/h2-14,18,20,28-30,32,37-39,43H,15-17,19H2,1H3,(H,40,46)(H,41,45)(H,42,44)(H,47,48)/t20-,28+,29+,30+,32+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O CC(O)C(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O QJEBBPCCTGDGOX-BEOBLNGUSA-N . PDC_01122 Tripeptide 40 - Beta-carboline derivative conjugate 1 Investigative . 735.845 . C43H41N7O5 184 735.3169174 4.4119 55 8 5 13 "InChI=1S/C43H41N7O5/c51-40(35-21-31-30-14-6-9-17-34(30)47-39(31)24-46-35)49-37(19-26-22-44-32-15-7-4-12-28(26)32)42(53)48-36(18-25-10-2-1-3-11-25)41(52)50-38(43(54)55)20-27-23-45-33-16-8-5-13-29(27)33/h1-17,22-23,35-38,44-47H,18-21,24H2,(H,48,53)(H,49,51)(H,50,52)(H,54,55)/t35-,36-,37-,38-/m0/s1" O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1Cc2c([nH]c3ccccc23)CN1 ASFXFVHPPKKCME-ZQWQDMLBSA-N . PDC_01123 Tripeptide 41 - Beta-carboline derivative conjugate 1 Investigative . 662.791 . C38H42N6O5 168.21 662.3216684 3.734 49 7 5 13 "InChI=1S/C38H42N6O5/c1-3-22(2)34(44-35(45)30-19-27-26-14-8-10-16-29(26)41-33(27)21-40-30)37(47)42-31(17-23-11-5-4-6-12-23)36(46)43-32(38(48)49)18-24-20-39-28-15-9-7-13-25(24)28/h4-16,20,22,30-32,34,39-41H,3,17-19,21H2,1-2H3,(H,42,47)(H,43,46)(H,44,45)(H,48,49)/t22-,30-,31-,32-,34-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O CCC(C)C(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O HUZQTCRHKOHNGD-KOQAYUCRSA-N . PDC_01124 Tripeptide 42 - Beta-carboline derivative conjugate 1 Investigative . 696.808 . C41H40N6O5 168.21 696.3060184 3.9306 52 7 5 13 "InChI=1S/C41H40N6O5/c48-38(33-22-30-29-16-8-10-18-32(29)44-37(30)24-43-33)45-34(19-25-11-3-1-4-12-25)39(49)46-35(20-26-13-5-2-6-14-26)40(50)47-36(41(51)52)21-27-23-42-31-17-9-7-15-28(27)31/h1-18,23,33-36,42-44H,19-22,24H2,(H,45,48)(H,46,49)(H,47,50)(H,51,52)/t33-,34-,35-,36-/m0/s1" O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1 UTEVQJOPLMCNJD-ZYADHFCISA-N . PDC_01125 Tripeptide 43 - Beta-carboline derivative conjugate 1 Investigative . 620.71 . C35H36N6O5 168.21 620.2747183 2.7078 46 7 5 11 "InChI=1S/C35H36N6O5/c1-20(38-33(43)28-17-25-24-12-6-8-14-27(24)39-31(25)19-37-28)32(42)40-29(15-21-9-3-2-4-10-21)34(44)41-30(35(45)46)16-22-18-36-26-13-7-5-11-23(22)26/h2-14,18,20,28-30,36-37,39H,15-17,19H2,1H3,(H,38,43)(H,40,42)(H,41,44)(H,45,46)/t20-,28-,29-,30-/m0/s1" C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O CC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O GJIXWWQYEGUWAF-FIPUOLMPSA-N . PDC_01126 Tripeptide 44 - Beta-carboline derivative conjugate 1 Investigative . 648.764 . C37H40N6O5 168.21 648.3060184 3.3439 48 7 5 12 "InChI=1S/C37H40N6O5/c1-21(2)33(43-34(44)29-18-26-25-13-7-9-15-28(25)40-32(26)20-39-29)36(46)41-30(16-22-10-4-3-5-11-22)35(45)42-31(37(47)48)17-23-19-38-27-14-8-6-12-24(23)27/h3-15,19,21,29-31,33,38-40H,16-18,20H2,1-2H3,(H,41,46)(H,42,45)(H,43,44)(H,47,48)/t29-,30-,31-,33-/m0/s1" CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O CC(C)C(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O DDHQRHDYJHNKJS-QUUJSONZSA-N . PDC_01127 Tripeptide 45 - Beta-carboline derivative conjugate 1 Investigative . 646.748 . C37H38N6O5 159.42 646.2903683 3.1941 48 6 5 10 "InChI=1S/C37H38N6O5/c44-34(42-31(37(47)48)18-23-20-38-27-13-6-4-11-24(23)27)29(17-22-9-2-1-3-10-22)41-35(45)33-15-8-16-43(33)36(46)30-19-26-25-12-5-7-14-28(25)40-32(26)21-39-30/h1-7,9-14,20,29-31,33,38-40H,8,15-19,21H2,(H,41,45)(H,42,44)(H,47,48)/t29-,30-,31-,33-/m0/s1" O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C1Cc2c([nH]c3ccccc23)CN1 WMORYDHXWLZSBQ-QUUJSONZSA-N . PDC_01128 Tripeptide 46 - Beta-carboline derivative conjugate 1 Investigative . 606.683 . C34H34N6O5 168.21 606.2590682 2.3193 45 7 5 11 "InChI=1S/C34H34N6O5/c41-31(19-37-32(42)27-16-24-23-11-5-7-13-26(23)38-30(24)18-36-27)39-28(14-20-8-2-1-3-9-20)33(43)40-29(34(44)45)15-21-17-35-25-12-6-4-10-22(21)25/h1-13,17,27-29,35-36,38H,14-16,18-19H2,(H,37,42)(H,39,41)(H,40,43)(H,44,45)/t27-,28-,29-/m0/s1" O=C(CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O O=C(CNC(=O)C1Cc2c([nH]c3ccccc23)CN1)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O COWOMHOKDDTIRS-AWCRTANDSA-N . PDC_01129 Tripeptide 47 - Beta-carboline derivative conjugate 1 Investigative . 662.791 . C38H42N6O5 168.21 662.3216684 3.734 49 7 5 13 "InChI=1S/C38H42N6O5/c1-22(2)16-31(42-35(45)30-19-27-26-13-7-9-15-29(26)41-34(27)21-40-30)36(46)43-32(17-23-10-4-3-5-11-23)37(47)44-33(38(48)49)18-24-20-39-28-14-8-6-12-25(24)28/h3-15,20,22,30-33,39-41H,16-19,21H2,1-2H3,(H,42,45)(H,43,46)(H,44,47)(H,48,49)/t30-,31-,32-,33-/m0/s1" CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O CC(C)CC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O UZGFFGNBYJAKER-YRCZKMHPSA-N . PDC_01130 Tripeptide 30 - Beta-carboline derivative conjugate 2 Investigative . 806.917 . C44H50N6O9 201.02 806.3639272 4.377 59 5 9 14 "InChI=1S/C44H50N6O9/c1-44(2,3)59-43(56)50-25-36-30(29-16-10-12-18-32(29)46-36)23-37(50)41(54)47-33(19-20-38(51)57-4)39(52)48-34(21-26-13-7-6-8-14-26)40(53)49-35(42(55)58-5)22-27-24-45-31-17-11-9-15-28(27)31/h6-18,24,33-35,37,45-46H,19-23,25H2,1-5H3,(H,47,54)(H,48,52)(H,49,53)/t33-,34-,35-,37-/m0/s1" COC(=O)CC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC COC(=O)CCC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC JHEXUTUUIMNKCT-SZHYKVQFSA-N . PDC_01131 Tripeptide 31 - Beta-carboline derivative conjugate 2 Investigative . 792.89 . C43H48N6O9 201.02 792.3482771 3.9869 58 5 9 13 "InChI=1S/C43H48N6O9/c1-43(2,3)58-42(55)49-24-35-29(28-16-10-12-18-31(28)45-35)21-36(49)40(53)47-33(22-37(50)56-4)39(52)46-32(19-25-13-7-6-8-14-25)38(51)48-34(41(54)57-5)20-26-23-44-30-17-11-9-15-27(26)30/h6-18,23,32-34,36,44-45H,19-22,24H2,1-5H3,(H,46,52)(H,47,53)(H,48,51)/t32-,33-,34-,36-/m0/s1" COC(=O)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC COC(=O)CC(NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC KMFKHRQRTVBFFQ-RRNXAADDSA-N . PDC_01132 Tripeptide 48 - Beta-carboline derivative conjugate Investigative . 864.961 . C44H52N10O9 265.77 864.3918732 3.50967 63 8 10 16 "InChI=1S/C44H52N10O9/c1-44(2,3)63-43(59)53-25-36-30(29-16-9-11-18-32(29)48-36)23-37(53)40(57)49-33(19-12-20-46-42(45)52-54(60)61)38(55)50-34(21-26-13-6-5-7-14-26)39(56)51-35(41(58)62-4)22-27-24-47-31-17-10-8-15-28(27)31/h5-11,13-18,24,33-35,37,47-48H,12,19-23,25H2,1-4H3,(H,49,57)(H,50,55)(H,51,56)(H3,45,46,52)/t33-,34-,35-,37-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C WINMMFYQTTVNKT-SZHYKVQFSA-N . PDC_01133 Tripeptide 33 - Beta-carboline derivative conjugate 2 Investigative . 826.951 . C47H50N6O8 194.95 826.3690126 5.3721 61 6 8 13 "InChI=1S/C47H50N6O8/c1-47(2,3)61-46(59)53-27-40-34(33-15-9-11-17-36(33)49-40)25-41(53)44(57)51-38(23-29-18-20-31(54)21-19-29)42(55)50-37(22-28-12-6-5-7-13-28)43(56)52-39(45(58)60-4)24-30-26-48-35-16-10-8-14-32(30)35/h5-21,26,37-39,41,48-49,54H,22-25,27H2,1-4H3,(H,50,55)(H,51,57)(H,52,56)/t37-,38-,39-,41-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C UJNLSRKQBBMQKS-MJSJRNKMSA-N . PDC_01134 Tripeptide 34 - Beta-carboline derivative conjugate 2 Investigative . 750.853 . C41H46N6O8 194.95 750.3377124 3.4161 55 6 8 12 "InChI=1S/C41H46N6O8/c1-41(2,3)55-40(53)47-22-33-28(27-15-9-11-17-30(27)43-33)20-35(47)38(51)46-34(23-48)37(50)44-31(18-24-12-6-5-7-13-24)36(49)45-32(39(52)54-4)19-25-21-42-29-16-10-8-14-26(25)29/h5-17,21,31-32,34-35,42-43,48H,18-20,22-23H2,1-4H3,(H,44,50)(H,45,49)(H,46,51)/t31-,32-,34-,35-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C GXXQTUYVZGWZGJ-IIFAZUGRSA-N . PDC_01135 Tripeptide 35 - Beta-carboline derivative conjugate 2 Investigative . 777.879 . C42H47N7O8 217.81 777.3486115 3.2992 57 6 8 13 "InChI=1S/C42H47N7O8/c1-42(2,3)57-41(55)49-23-34-28(27-15-9-11-17-30(27)45-34)20-35(49)39(53)47-32(21-36(43)50)38(52)46-31(18-24-12-6-5-7-13-24)37(51)48-33(40(54)56-4)19-25-22-44-29-16-10-8-14-26(25)29/h5-17,22,31-33,35,44-45H,18-21,23H2,1-4H3,(H2,43,50)(H,46,52)(H,47,53)(H,48,51)/t31-,32-,33-,35-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C CONFAYIEHAZWEP-TUCRWICHSA-N . PDC_01136 Tripeptide 36 - Beta-carboline derivative conjugate 2 Investigative . 791.906 . C43H49N7O8 217.81 791.3642615 3.6893 58 6 8 14 "InChI=1S/C43H49N7O8/c1-43(2,3)58-42(56)50-24-35-29(28-15-9-11-17-31(28)46-35)22-36(50)40(54)47-32(18-19-37(44)51)38(52)48-33(20-25-12-6-5-7-13-25)39(53)49-34(41(55)57-4)21-26-23-45-30-16-10-8-14-27(26)30/h5-17,23,32-34,36,45-46H,18-22,24H2,1-4H3,(H2,44,51)(H,47,54)(H,48,52)(H,49,53)/t32-,33-,34-,36-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C UGPHMXSVPUQPQE-RRNXAADDSA-N . PDC_01137 Tripeptide 37 - Beta-carboline derivative conjugate 2 Investigative . 791.95 . C44H53N7O7 200.74 791.400647 4.5528 58 6 8 15 "InChI=1S/C44H53N7O7/c1-44(2,3)58-43(56)51-26-37-31(30-17-9-11-19-33(30)47-37)24-38(51)41(54)48-34(20-12-13-21-45)39(52)49-35(22-27-14-6-5-7-15-27)40(53)50-36(42(55)57-4)23-28-25-46-32-18-10-8-16-29(28)32/h5-11,14-19,25,34-36,38,46-47H,12-13,20-24,26,45H2,1-4H3,(H,48,54)(H,49,52)(H,50,53)/t34-,35-,36-,38-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C VECAWGKXHIBCTR-KOILXBFDSA-N . PDC_01138 Tripeptide 38 - Beta-carboline derivative conjugate 2 Investigative . 800.917 . C44H48N8O7 203.4 800.3645959 4.3896 59 6 8 13 "InChI=1S/C44H48N8O7/c1-44(2,3)59-43(57)52-24-37-31(30-15-9-11-17-33(30)48-37)21-38(52)41(55)50-35(20-28-23-45-25-47-28)40(54)49-34(18-26-12-6-5-7-13-26)39(53)51-36(42(56)58-4)19-27-22-46-32-16-10-8-14-29(27)32/h5-17,22-23,25,34-36,38,46,48H,18-21,24H2,1-4H3,(H,45,47)(H,49,54)(H,50,55)(H,51,53)/t34-,35-,36-,38-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C AIKSCEGTLQTSNO-KOILXBFDSA-N . PDC_01139 Tripeptide 39 - Beta-carboline derivative conjugate 2 Investigative . 764.88 . C42H48N6O8 194.95 764.3533625 3.8046 56 6 8 12 "InChI=1S/C42H48N6O8/c1-24(49)36(47-38(51)35-21-29-28-16-10-12-18-31(28)44-34(29)23-48(35)41(54)56-42(2,3)4)39(52)45-32(19-25-13-7-6-8-14-25)37(50)46-33(40(53)55-5)20-26-22-43-30-17-11-9-15-27(26)30/h6-18,22,24,32-33,35-36,43-44,49H,19-21,23H2,1-5H3,(H,45,52)(H,46,50)(H,47,51)/t24-,32+,33+,35+,36+/m1/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)[C@@H](C)O COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(C)O CZVSCCVZTIQRAN-QWPORKFNSA-N . PDC_01140 Tripeptide 40 - Beta-carboline derivative conjugate 2 Investigative . 849.989 . C49H51N7O7 190.51 849.384997 6.1478 63 6 7 13 "InChI=1S/C49H51N7O7/c1-49(2,3)63-48(61)56-28-42-35(34-18-10-13-21-38(34)52-42)25-43(56)46(59)54-40(23-30-26-50-36-19-11-8-16-32(30)36)45(58)53-39(22-29-14-6-5-7-15-29)44(57)55-41(47(60)62-4)24-31-27-51-37-20-12-9-17-33(31)37/h5-21,26-27,39-41,43,50-52H,22-25,28H2,1-4H3,(H,53,58)(H,54,59)(H,55,57)/t39-,40-,41-,43-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C OZINPMGAXBOKEY-WPBXQMBASA-N . PDC_01141 Tripeptide 41 - Beta-carboline derivative conjugate 2 Investigative . 776.935 . C44H52N6O7 174.72 776.389748 5.4699 57 5 7 13 "InChI=1S/C44H52N6O7/c1-7-26(2)38(49-40(52)37-23-31-30-18-12-14-20-33(30)46-36(31)25-50(37)43(55)57-44(3,4)5)41(53)47-34(21-27-15-9-8-10-16-27)39(51)48-35(42(54)56-6)22-28-24-45-32-19-13-11-17-29(28)32/h8-20,24,26,34-35,37-38,45-46H,7,21-23,25H2,1-6H3,(H,47,53)(H,48,51)(H,49,52)/t26-,34-,35-,37-,38-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC CCC(C)C(NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC OCONVOYNBSZBGN-AUGARHQISA-N . PDC_01142 Tripeptide 42 - Beta-carboline derivative conjugate 2 Investigative . 810.952 . C47H50N6O7 174.72 810.3740979 5.6665 60 5 7 13 "InChI=1S/C47H50N6O7/c1-47(2,3)60-46(58)53-28-40-34(33-20-12-14-22-36(33)49-40)26-41(53)44(56)51-38(24-30-17-9-6-10-18-30)42(54)50-37(23-29-15-7-5-8-16-29)43(55)52-39(45(57)59-4)25-31-27-48-35-21-13-11-19-32(31)35/h5-22,27,37-39,41,48-49H,23-26,28H2,1-4H3,(H,50,54)(H,51,56)(H,52,55)/t37-,38-,39-,41-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C YXSPXSRBQGFGQF-MJSJRNKMSA-N . PDC_01143 Tripeptide 43 - Beta-carboline derivative conjugate 2 Investigative . 734.854 . C41H46N6O7 174.72 734.3427978 4.4437 54 5 7 11 "InChI=1S/C41H46N6O7/c1-24(43-38(50)35-21-29-28-16-10-12-18-31(28)44-34(29)23-47(35)40(52)54-41(2,3)4)36(48)45-32(19-25-13-7-6-8-14-25)37(49)46-33(39(51)53-5)20-26-22-42-30-17-11-9-15-27(26)30/h6-18,22,24,32-33,35,42,44H,19-21,23H2,1-5H3,(H,43,50)(H,45,48)(H,46,49)/t24-,32-,33-,35-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C GQMHWJRDTGTXDH-MNECLQJTSA-N . PDC_01144 Tripeptide 44 - Beta-carboline derivative conjugate 2 Investigative . 762.908 . C43H50N6O7 174.72 762.3740979 5.0798 56 5 7 12 "InChI=1S/C43H50N6O7/c1-25(2)37(48-39(51)36-22-30-29-17-11-13-19-32(29)45-35(30)24-49(36)42(54)56-43(3,4)5)40(52)46-33(20-26-14-8-7-9-15-26)38(50)47-34(41(53)55-6)21-27-23-44-31-18-12-10-16-28(27)31/h7-19,23,25,33-34,36-37,44-45H,20-22,24H2,1-6H3,(H,46,52)(H,47,50)(H,48,51)/t33-,34-,36-,37-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(C)C PCHOAHPABVJGID-VEVNFNBLSA-N . PDC_01145 Tripeptide 45 - Beta-carboline derivative conjugate 2 Investigative . 760.892 . C43H48N6O7 165.93 760.3584479 4.93 56 4 7 10 "InChI=1S/C43H48N6O7/c1-43(2,3)56-42(54)49-25-35-30(29-16-9-11-18-32(29)45-35)23-37(49)40(52)48-20-12-19-36(48)39(51)46-33(21-26-13-6-5-7-14-26)38(50)47-34(41(53)55-4)22-27-24-44-31-17-10-8-15-28(27)31/h5-11,13-18,24,33-34,36-37,44-45H,12,19-23,25H2,1-4H3,(H,46,51)(H,47,50)/t33-,34-,36-,37-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C FEHFNDGJSGJXNJ-VEVNFNBLSA-N . PDC_01146 Tripeptide 46 - Beta-carboline derivative conjugate 2 Investigative . 720.827 . C40H44N6O7 174.72 720.3271477 4.0552 53 5 7 11 "InChI=1S/C40H44N6O7/c1-40(2,3)53-39(51)46-23-33-28(27-15-9-11-17-30(27)43-33)20-34(46)37(49)42-22-35(47)44-31(18-24-12-6-5-7-13-24)36(48)45-32(38(50)52-4)19-25-21-41-29-16-10-8-14-26(25)29/h5-17,21,31-32,34,41,43H,18-20,22-23H2,1-4H3,(H,42,49)(H,44,47)(H,45,48)/t31-,32-,34-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C REQCNNUIJSDFGF-HSRBSRBISA-N . PDC_01147 Tripeptide 47 - Beta-carboline derivative conjugate 2 Investigative . 776.935 . C44H52N6O7 174.72 776.389748 5.4699 57 5 7 13 "InChI=1S/C44H52N6O7/c1-26(2)20-34(48-41(53)38-23-31-30-17-11-13-19-33(30)46-37(31)25-50(38)43(55)57-44(3,4)5)39(51)47-35(21-27-14-8-7-9-15-27)40(52)49-36(42(54)56-6)22-28-24-45-32-18-12-10-16-29(28)32/h7-19,24,26,34-36,38,45-46H,20-23,25H2,1-6H3,(H,47,51)(H,48,53)(H,49,52)/t34-,35-,36-,38-/m0/s1" COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C GDYVHUWSAVPNGR-KOILXBFDSA-N . PDC_01148 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 1 - P-Toluenesulfonamide conjugate 1 Investigative . 1077.272 . C52H72N10O13S 335.71 1076.500103 3.04209 76 9 14 27 "InChI=1S/C52H72N10O13S/c1-34-23-25-38(26-24-34)76(71,72)61-49(54)55-30-14-21-40(58-45(65)39(27-28-43(53)63)60-51(70)75-52(3,4)5)47(67)62-31-15-22-42(62)46(66)57-35(2)44(64)59-41(48(68)73-32-36-16-8-6-9-17-36)20-12-13-29-56-50(69)74-33-37-18-10-7-11-19-37/h6-11,16-19,23-26,35,39-42H,12-15,20-22,27-33H2,1-5H3,(H2,53,63)(H,56,69)(H,57,66)(H,58,65)(H,59,64)(H,60,70)(H3,54,55,61)/t35-,39-,40-,41-,42-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 PYTHUHVYIXOPFQ-QZSSTNKRSA-N . PDC_01149 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 2 - P-Toluenesulfonamide conjugate 1 Investigative . 1020.22 . C50H69N9O12S 292.62 1019.47864 3.79649 72 8 13 24 "InChI=1S/C50H69N9O12S/c1-33-24-26-38(27-25-33)72(67,68)58-47(51)52-29-15-22-39(56-43(61)35(3)55-49(66)71-50(4,5)6)45(63)59-30-16-23-41(59)44(62)54-34(2)42(60)57-40(46(64)69-31-36-17-9-7-10-18-36)21-13-14-28-53-48(65)70-32-37-19-11-8-12-20-37/h7-12,17-20,24-27,34-35,39-41H,13-16,21-23,28-32H2,1-6H3,(H,53,65)(H,54,62)(H,55,66)(H,56,61)(H,57,60)(H3,51,52,58)/t34-,35-,39-,40-,41-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 AYUCCTQDTCPJHX-VSZRDHICSA-N . PDC_01150 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 3 - P-Toluenesulfonamide conjugate 1 Investigative . 1006.193 . C49H67N9O12S 292.62 1005.46299 3.40799 71 8 13 24 "InChI=1S/C49H67N9O12S/c1-33-23-25-37(26-24-33)71(66,67)57-46(50)51-28-14-21-38(55-41(59)30-53-48(65)70-49(3,4)5)44(62)58-29-15-22-40(58)43(61)54-34(2)42(60)56-39(45(63)68-31-35-16-8-6-9-17-35)20-12-13-27-52-47(64)69-32-36-18-10-7-11-19-36/h6-11,16-19,23-26,34,38-40H,12-15,20-22,27-32H2,1-5H3,(H,52,64)(H,53,65)(H,54,61)(H,55,59)(H,56,60)(H3,50,51,57)/t34-,38-,39-,40-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 LSKCMMOJMINVNP-FRFJAYIASA-N . PDC_01151 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 4 - P-Toluenesulfonamide conjugate 1 Investigative . 949.141 . C47H64N8O11S 263.52 948.4415259 4.29179 67 7 12 22 "InChI=1S/C47H64N8O11S/c1-32-23-25-36(26-24-32)67(62,63)54-44(48)49-28-14-21-37(53-46(61)66-47(3,4)5)42(58)55-29-15-22-39(55)41(57)51-33(2)40(56)52-38(43(59)64-30-34-16-8-6-9-17-34)20-12-13-27-50-45(60)65-31-35-18-10-7-11-19-35/h6-11,16-19,23-26,33,37-39H,12-15,20-22,27-31H2,1-5H3,(H,50,60)(H,51,57)(H,52,56)(H,53,61)(H3,48,49,54)/t33-,37-,38-,39-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 MVCSRBDATWOSFN-DUIJGEPASA-N . PDC_01152 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 1 Investigative . 919.054 . C44H62N12O10 364.8 918.4711862 -1.0314 66 12 12 23 "InChI=1S/C44H62N12O10/c1-23(38(59)55-30(43(64)65)11-5-6-18-45)50-41(62)32-13-8-20-56(32)42(63)29(12-7-19-49-44(47)48)54-39(60)28(15-17-35(46)58)53-40(61)31-22-26-25-9-3-4-10-27(25)51-37(26)36(52-31)24-14-16-33(57)34(21-24)66-2/h3-4,9-10,14,16,21,23,28-32,36,51-52,57H,5-8,11-13,15,17-20,22,45H2,1-2H3,(H2,46,58)(H,50,62)(H,53,61)(H,54,60)(H,55,59)(H,64,65)(H4,47,48,49)/t23-,28-,29-,30-,31-,32-,36+/m0/s1" COc1cc([C@H]2N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)ccc1O COc1cc(C2NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)ccc1O SLSIGKXYQOPEQC-ZNHYTVLMSA-N . PDC_01153 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 2 Investigative . 903.055 . C44H62N12O9 344.57 902.4762716 -0.737 65 11 11 23 "InChI=1S/C44H62N12O9/c1-24(38(58)55-32(43(63)64)11-5-6-20-45)50-41(61)34-13-8-22-56(34)42(62)31(12-7-21-49-44(47)48)54-39(59)30(18-19-35(46)57)53-40(60)33-23-28-27-9-3-4-10-29(27)51-37(28)36(52-33)25-14-16-26(65-2)17-15-25/h3-4,9-10,14-17,24,30-34,36,51-52H,5-8,11-13,18-23,45H2,1-2H3,(H2,46,57)(H,50,61)(H,53,60)(H,54,59)(H,55,58)(H,63,64)(H4,47,48,49)/t24-,30-,31-,32-,33-,34-,36+/m0/s1" COc1ccc([C@H]2N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1 COc1ccc(C2NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1 JJFLXZBEFNJPRQ-IOYPJHKVSA-N . PDC_01154 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 3 Investigative . 889.028 . C43H60N12O9 355.57 888.4606215 -1.04 64 12 11 22 "InChI=1S/C43H60N12O9/c1-23(37(58)54-30(42(63)64)13-6-7-19-44)49-40(61)32-15-9-21-55(32)41(62)29(14-8-20-48-43(46)47)53-38(59)28(17-18-34(45)57)52-39(60)31-22-26-24-10-2-4-12-27(24)50-36(26)35(51-31)25-11-3-5-16-33(25)56/h2-5,10-12,16,23,28-32,35,50-51,56H,6-9,13-15,17-22,44H2,1H3,(H2,45,57)(H,49,61)(H,52,60)(H,53,59)(H,54,58)(H,63,64)(H4,46,47,48)/t23-,28-,29-,30-,31-,32-,35+/m0/s1" C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2O)N1)C(=O)N[C@@H](CCCCN)C(=O)O CC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCC(N)=O)NC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2O)N1)C(=O)NC(CCCCN)C(=O)O MEGUUJCIPLMQQV-FLRXDHLZSA-N . PDC_01155 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 4 Investigative . 847.975 . C41H57N11O9 321.71 847.4340724 -0.6655 61 11 11 20 "InChI=1S/C41H57N11O9/c1-22(36(55)51-28(40(59)60)11-5-6-16-42)47-38(57)30-13-8-18-52(30)39(58)27(12-7-17-45-41(43)44)48-33(54)21-46-37(56)29-20-25-24-9-3-4-10-26(24)49-35(25)34(50-29)23-14-15-31(53)32(19-23)61-2/h3-4,9-10,14-15,19,22,27-30,34,49-50,53H,5-8,11-13,16-18,20-21,42H2,1-2H3,(H,46,56)(H,47,57)(H,48,54)(H,51,55)(H,59,60)(H4,43,44,45)/t22-,27-,28-,29-,30-,34+/m0/s1" COc1cc([C@H]2N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)ccc1O COc1cc(C2NC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)ccc1O XPRZPGQRPIFZDU-AGVZMZFCSA-N . PDC_01156 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 5 Investigative . 831.976 . C41H57N11O8 301.48 831.4391578 -0.3711 60 10 10 20 "InChI=1S/C41H57N11O8/c1-23(36(54)51-30(40(58)59)11-5-6-18-42)47-38(56)32-13-8-20-52(32)39(57)29(12-7-19-45-41(43)44)48-33(53)22-46-37(55)31-21-27-26-9-3-4-10-28(26)49-35(27)34(50-31)24-14-16-25(60-2)17-15-24/h3-4,9-10,14-17,23,29-32,34,49-50H,5-8,11-13,18-22,42H2,1-2H3,(H,46,55)(H,47,56)(H,48,53)(H,51,54)(H,58,59)(H4,43,44,45)/t23-,29-,30-,31-,32-,34+/m0/s1" COc1ccc([C@H]2N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1 COc1ccc(C2NC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1 MMKAINRSCWHYDN-AIBLZPBVSA-N . PDC_01157 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 6 Investigative . 817.949 . C40H55N11O8 312.48 817.4235077 -0.6741 59 11 10 19 "InChI=1S/C40H55N11O8/c1-22(35(54)50-28(39(58)59)13-6-7-17-41)46-37(56)30-15-9-19-51(30)38(57)27(14-8-18-44-40(42)43)47-32(53)21-45-36(55)29-20-25-23-10-2-4-12-26(23)48-34(25)33(49-29)24-11-3-5-16-31(24)52/h2-5,10-12,16,22,27-30,33,48-49,52H,6-9,13-15,17-21,41H2,1H3,(H,45,55)(H,46,56)(H,47,53)(H,50,54)(H,58,59)(H4,42,43,44)/t22-,27-,28-,29-,30-,33+/m0/s1" C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2O)N1)C(=O)N[C@@H](CCCCN)C(=O)O CC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2O)N1)C(=O)NC(CCCCN)C(=O)O COVHZOULUFTKLG-UBGIYFBASA-N . PDC_01158 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 7 Investigative . 862.002 . C42H59N11O9 321.71 861.4497225 -0.277 62 11 11 20 "InChI=1S/C42H59N11O9/c1-22(47-38(57)30-21-26-25-10-4-5-11-27(25)49-35(26)34(50-30)24-15-16-32(54)33(20-24)62-3)36(55)51-28(13-8-18-46-42(44)45)40(59)53-19-9-14-31(53)39(58)48-23(2)37(56)52-29(41(60)61)12-6-7-17-43/h4-5,10-11,15-16,20,22-23,28-31,34,49-50,54H,6-9,12-14,17-19,21,43H2,1-3H3,(H,47,57)(H,48,58)(H,51,55)(H,52,56)(H,60,61)(H4,44,45,46)/t22-,23-,28-,29-,30-,31-,34+/m0/s1" COc1cc([C@H]2N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)ccc1O COc1cc(C2NC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)ccc1O SSDMJYXZDSIULM-BXEBAOITSA-N . PDC_01159 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 8 Investigative . 846.003 . C42H59N11O8 301.48 845.4548078 0.0174 61 10 10 20 "InChI=1S/C42H59N11O8/c1-23(47-38(56)32-22-28-27-10-4-5-11-29(27)49-35(28)34(50-32)25-15-17-26(61-3)18-16-25)36(54)51-30(13-8-20-46-42(44)45)40(58)53-21-9-14-33(53)39(57)48-24(2)37(55)52-31(41(59)60)12-6-7-19-43/h4-5,10-11,15-18,23-24,30-34,49-50H,6-9,12-14,19-22,43H2,1-3H3,(H,47,56)(H,48,57)(H,51,54)(H,52,55)(H,59,60)(H4,44,45,46)/t23-,24-,30-,31-,32-,33-,34+/m0/s1" COc1ccc([C@H]2N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1 COc1ccc(C2NC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)Cc3c2[nH]c2ccccc32)cc1 MQOHPEIAGQZXIM-HCYASMGOSA-N . PDC_01160 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 5 - B-carboline alkaloid conjugate 9 Investigative . 831.976 . C41H57N11O8 312.48 831.4391578 -0.2856 60 11 10 19 "InChI=1S/C41H57N11O8/c1-22(46-37(56)30-21-26-24-11-3-5-13-27(24)48-34(26)33(49-30)25-12-4-6-17-32(25)53)35(54)50-28(15-9-19-45-41(43)44)39(58)52-20-10-16-31(52)38(57)47-23(2)36(55)51-29(40(59)60)14-7-8-18-42/h3-6,11-13,17,22-23,28-31,33,48-49,53H,7-10,14-16,18-21,42H2,1-2H3,(H,46,56)(H,47,57)(H,50,54)(H,51,55)(H,59,60)(H4,43,44,45)/t22-,23-,28-,29-,30-,31-,33+/m0/s1" C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O CC(NC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O KTVSDEOLEZZJJP-SINFQSBBSA-N . PDC_01161 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 8 - B-carboline alkaloid conjugate Investigative . 1397.62 . C71H88N12O16S 403.77 1396.616196 5.57082 100 10 17 30 "InChI=1S/C71H88N12O16S/c1-43-28-31-48(32-29-43)100(94,95)81-68(73)74-37-17-26-53(66(90)82-38-18-27-55(82)64(88)76-44(2)62(86)80-54(67(91)97-41-45-19-9-7-10-20-45)25-15-16-36-75-69(92)98-42-46-21-11-8-12-22-46)79-63(87)52(33-35-59(72)85)78-65(89)56-40-50-49-23-13-14-24-51(49)77-60(50)61(83(56)70(93)99-71(3,4)5)47-30-34-57(84)58(39-47)96-6/h7-14,19-24,28-32,34,39,44,52-56,61,77,84H,15-18,25-27,33,35-38,40-42H2,1-6H3,(H2,72,85)(H,75,92)(H,76,88)(H,78,89)(H,79,87)(H,80,86)(H3,73,74,81)/t44-,52-,53-,54-,55-,56-,61+/m0/s1" COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)ccc1O COc1cc(C2c3[nH]c4ccccc4c3CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)ccc1O DWXVLFHEBZXBGD-NKYNBXKYSA-N . PDC_01162 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 8 - B-carboline alkaloid conjugate 1 Investigative . 1381.621 . C71H88N12O15S 383.54 1380.621281 5.86522 99 9 16 30 "InChI=1S/C71H88N12O15S/c1-44-28-34-50(35-29-44)99(93,94)81-68(73)74-39-17-26-55(66(89)82-40-18-27-57(82)64(87)76-45(2)62(85)80-56(67(90)96-42-46-19-9-7-10-20-46)25-15-16-38-75-69(91)97-43-47-21-11-8-12-22-47)79-63(86)54(36-37-59(72)84)78-65(88)58-41-52-51-23-13-14-24-53(51)77-60(52)61(48-30-32-49(95-6)33-31-48)83(58)70(92)98-71(3,4)5/h7-14,19-24,28-35,45,54-58,61,77H,15-18,25-27,36-43H2,1-6H3,(H2,72,84)(H,75,91)(H,76,87)(H,78,88)(H,79,86)(H,80,85)(H3,73,74,81)/t45-,54-,55-,56-,57-,58-,61+/m0/s1" COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1 COc1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1 HVTBWIGFAOQGFS-GAPPZXFJSA-N . PDC_01163 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 8 - B-carboline alkaloid conjugate 2 Investigative . 1367.594 . C70H86N12O15S 394.54 1366.605631 5.56222 98 10 16 29 "InChI=1S/C70H86N12O15S/c1-43-31-33-47(34-32-43)98(93,94)80-67(72)73-38-18-28-53(78-62(86)52(35-36-58(71)84)77-64(88)56-40-50-48-24-12-14-26-51(48)76-59(50)60(49-25-13-15-30-57(49)83)82(56)69(92)97-70(3,4)5)65(89)81-39-19-29-55(81)63(87)75-44(2)61(85)79-54(66(90)95-41-45-20-8-6-9-21-45)27-16-17-37-74-68(91)96-42-46-22-10-7-11-23-46/h6-15,20-26,30-34,44,52-56,60,76,83H,16-19,27-29,35-42H2,1-5H3,(H2,71,84)(H,74,91)(H,75,87)(H,77,88)(H,78,86)(H,79,85)(H3,72,73,80)/t44-,52-,53-,54-,55-,56-,60+/m0/s1" Cc1ccc(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3O)N2C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(CCC(N)=O)NC(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3O)N2C(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 SNUZVHBMLYGRCO-RVXMIUDHSA-N . PDC_01164 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 8 - B-carboline alkaloid conjugate 3 Investigative . 1326.541 . C68H83N11O15S 360.68 1325.579082 5.93672 95 9 16 27 "InChI=1S/C68H83N11O15S/c1-42-28-31-47(32-29-42)95(89,90)77-65(69)70-35-17-26-51(74-57(81)39-72-61(83)54-38-49-48-23-13-14-24-50(48)75-58(49)59(79(54)67(88)94-68(3,4)5)46-30-33-55(80)56(37-46)91-6)63(85)78-36-18-27-53(78)62(84)73-43(2)60(82)76-52(64(86)92-40-44-19-9-7-10-20-44)25-15-16-34-71-66(87)93-41-45-21-11-8-12-22-45/h7-14,19-24,28-33,37,43,51-54,59,75,80H,15-18,25-27,34-36,38-41H2,1-6H3,(H,71,87)(H,72,83)(H,73,84)(H,74,81)(H,76,82)(H3,69,70,77)/t43-,51-,52-,53-,54-,59+/m0/s1" COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)ccc1O COc1cc(C2c3[nH]c4ccccc4c3CC(C(=O)NCC(=O)NC(CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)ccc1O VSTWTVAZVPDLHK-JIHZVLCDSA-N . PDC_01165 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 8 - B-carboline alkaloid conjugate 4 Investigative . 1310.542 . C68H83N11O14S 340.45 1309.584167 6.23112 94 8 15 27 "InChI=1S/C68H83N11O14S/c1-43-28-34-49(35-29-43)94(88,89)77-65(69)70-37-17-26-53(74-57(80)40-72-61(82)56-39-51-50-23-13-14-24-52(50)75-58(51)59(47-30-32-48(90-6)33-31-47)79(56)67(87)93-68(3,4)5)63(84)78-38-18-27-55(78)62(83)73-44(2)60(81)76-54(64(85)91-41-45-19-9-7-10-20-45)25-15-16-36-71-66(86)92-42-46-21-11-8-12-22-46/h7-14,19-24,28-35,44,53-56,59,75H,15-18,25-27,36-42H2,1-6H3,(H,71,86)(H,72,82)(H,73,83)(H,74,80)(H,76,81)(H3,69,70,77)/t44-,53-,54-,55-,56-,59+/m0/s1" COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1 COc1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)NCC(=O)NC(CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1 YQWAYPUCLCHXEP-OLSZDGGZSA-N . PDC_01166 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 8 - B-carboline alkaloid conjugate 5 Investigative . 1296.515 . C67H81N11O14S 351.45 1295.568517 5.92812 93 9 15 26 "InChI=1S/C67H81N11O14S/c1-42-31-33-46(34-32-42)93(88,89)76-64(68)69-36-18-28-51(73-56(80)39-71-60(82)54-38-49-47-24-12-14-26-50(47)74-57(49)58(48-25-13-15-30-55(48)79)78(54)66(87)92-67(3,4)5)62(84)77-37-19-29-53(77)61(83)72-43(2)59(81)75-52(63(85)90-40-44-20-8-6-9-21-44)27-16-17-35-70-65(86)91-41-45-22-10-7-11-23-45/h6-15,20-26,30-34,43,51-54,58,74,79H,16-19,27-29,35-41H2,1-5H3,(H,70,86)(H,71,82)(H,72,83)(H,73,80)(H,75,81)(H3,68,69,76)/t43-,51-,52-,53-,54-,58+/m0/s1" Cc1ccc(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3O)N2C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(N)=NCCCC(NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3O)N2C(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 XNBPNYNRKIJLSA-KZNPPGLNSA-N . PDC_01167 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 10 - B-carboline alkaloid conjugate 1 Investigative . 1340.568 . C69H85N11O15S 360.68 1339.594732 6.32522 96 9 16 27 "InChI=1S/C69H85N11O15S/c1-42-29-32-48(33-30-42)96(90,91)78-66(70)71-36-18-27-52(76-60(82)43(2)74-63(85)55-39-50-49-24-14-15-25-51(49)75-58(50)59(80(55)68(89)95-69(4,5)6)47-31-34-56(81)57(38-47)92-7)64(86)79-37-19-28-54(79)62(84)73-44(3)61(83)77-53(65(87)93-40-45-20-10-8-11-21-45)26-16-17-35-72-67(88)94-41-46-22-12-9-13-23-46/h8-15,20-25,29-34,38,43-44,52-55,59,75,81H,16-19,26-28,35-37,39-41H2,1-7H3,(H,72,88)(H,73,84)(H,74,85)(H,76,82)(H,77,83)(H3,70,71,78)/t43-,44-,52-,53-,54-,55-,59+/m0/s1" COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)ccc1O COc1cc(C2c3[nH]c4ccccc4c3CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)ccc1O PCVSJRJCQOWBDX-DAOGENKGSA-N . PDC_01168 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 10 - B-carboline alkaloid conjugate 2 Investigative . 1324.569 . C69H85N11O14S 340.45 1323.599817 6.61962 95 8 15 27 "InChI=1S/C69H85N11O14S/c1-43-29-35-50(36-30-43)95(89,90)78-66(70)71-38-18-27-54(76-60(81)44(2)74-63(84)57-40-52-51-24-14-15-25-53(51)75-58(52)59(48-31-33-49(91-7)34-32-48)80(57)68(88)94-69(4,5)6)64(85)79-39-19-28-56(79)62(83)73-45(3)61(82)77-55(65(86)92-41-46-20-10-8-11-21-46)26-16-17-37-72-67(87)93-42-47-22-12-9-13-23-47/h8-15,20-25,29-36,44-45,54-57,59,75H,16-19,26-28,37-42H2,1-7H3,(H,72,87)(H,73,83)(H,74,84)(H,76,81)(H,77,82)(H3,70,71,78)/t44-,45-,54-,55-,56-,57-,59+/m0/s1" COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1 COc1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc1 YXADAVHCIQRSCE-LIULMUNQSA-N . PDC_01169 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 10 - B-carboline alkaloid conjugate 3 Investigative . 1310.542 . C68H83N11O14S 351.45 1309.584167 6.31662 94 9 15 26 "InChI=1S/C68H83N11O14S/c1-42-32-34-47(35-33-42)94(89,90)77-65(69)70-37-19-29-52(75-59(81)43(2)73-62(84)55-39-50-48-25-13-15-27-51(48)74-57(50)58(49-26-14-16-31-56(49)80)79(55)67(88)93-68(4,5)6)63(85)78-38-20-30-54(78)61(83)72-44(3)60(82)76-53(64(86)91-40-45-21-9-7-10-22-45)28-17-18-36-71-66(87)92-41-46-23-11-8-12-24-46/h7-16,21-27,31-35,43-44,52-55,58,74,80H,17-20,28-30,36-41H2,1-6H3,(H,71,87)(H,72,83)(H,73,84)(H,75,81)(H,76,82)(H3,69,70,77)/t43-,44-,52-,53-,54-,55-,58+/m0/s1" Cc1ccc(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3O)N2C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(C)NC(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3O)N2C(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 QIABAZZDBJBINC-MMGJQIMSSA-N . PDC_01170 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 4 - P-Toluenesulfonamide conjugate 2 Investigative . 849.024 . C42H56N8O9S 253.71 848.3890964 2.51612 60 6 11 21 "InChI=1S/C42H56N8O9S/c1-29-20-22-33(23-21-29)60(56,57)49-41(44)45-25-11-17-34(43)39(53)50-26-12-19-36(50)38(52)47-30(2)37(51)48-35(40(54)58-27-31-13-5-3-6-14-31)18-9-10-24-46-42(55)59-28-32-15-7-4-8-16-32/h3-8,13-16,20-23,30,34-36H,9-12,17-19,24-28,43H2,1-2H3,(H,46,55)(H,47,52)(H,48,51)(H3,44,45,49)/t30-,34-,35-,36-/m0/s1" Cc1ccc(S(=O)(=O)NC(N)=NCCC[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(N)=NCCCC(N)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 QDRFMQARHIJLOU-NHXLNYOLSA-N . PDC_01171 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 2 - P-Toluenesulfonamide conjugate 2 Investigative . 920.103 . C45H61N9O10S 282.81 919.4262102 2.02082 65 7 12 23 "InChI=1S/C45H61N9O10S/c1-30-21-23-35(24-22-30)65(61,62)53-44(47)48-26-12-19-36(51-39(55)31(2)46)42(58)54-27-13-20-38(54)41(57)50-32(3)40(56)52-37(43(59)63-28-33-14-6-4-7-15-33)18-10-11-25-49-45(60)64-29-34-16-8-5-9-17-34/h4-9,14-17,21-24,31-32,36-38H,10-13,18-20,25-29,46H2,1-3H3,(H,49,60)(H,50,57)(H,51,55)(H,52,56)(H3,47,48,53)/t31-,32-,36-,37-,38-/m0/s1" Cc1ccc(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](C)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(C)N)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 OVDIAYDWDZXXIE-XIADKKJTSA-N . PDC_01172 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 1 - P-Toluenesulfonamide conjugate 2 Investigative . 977.155 . C47H64N10O11S 323.4 976.4476739 1.47609 69 9 13 26 "InChI=1S/C47H64N10O11S/c1-31-20-22-35(23-21-31)69(65,66)56-46(50)51-27-11-18-37(54-42(60)36(48)24-25-40(49)58)44(62)57-28-12-19-39(57)43(61)53-32(2)41(59)55-38(45(63)67-29-33-13-5-3-6-14-33)17-9-10-26-52-47(64)68-30-34-15-7-4-8-16-34/h3-8,13-16,20-23,32,36-39H,9-12,17-19,24-30,48H2,1-2H3,(H2,49,58)(H,52,64)(H,53,61)(H,54,60)(H,55,59)(H3,50,51,56)/t32-,36-,37-,38-,39-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(N)CCC(N)=O)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 MGIAWOHFNNWAIJ-WDGNWMIGSA-N . PDC_01173 Pentapeptide generated by plasmin degradation from the fibrinogen beta chain 3 - P-Toluenesulfonamide conjugate 2 Investigative . 906.076 . C44H59N9O10S 282.81 905.4105601 1.63232 64 7 12 23 "InChI=1S/C44H59N9O10S/c1-30-20-22-34(23-21-30)64(60,61)52-43(46)47-25-11-18-35(50-38(54)27-45)41(57)53-26-12-19-37(53)40(56)49-31(2)39(55)51-36(42(58)62-28-32-13-5-3-6-14-32)17-9-10-24-48-44(59)63-29-33-15-7-4-8-16-33/h3-8,13-16,20-23,31,35-37H,9-12,17-19,24-29,45H2,1-2H3,(H,48,59)(H,49,56)(H,50,54)(H,51,55)(H3,46,47,52)/t31-,35-,36-,37-/m0/s1" Cc1ccc(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(N)=NCCCC(NC(=O)CN)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 IEYGESXSSLCIHI-AKQLPAHTSA-N . PDC_01174 Tripeptide 49 - Porphyrin-derivative conjugate 1 Investigative . 1499.746 . C80H94N18O12+2 442.3 1498.728763 3.781 110 14 14 32 "InChI=1S/C80H92N18O12/c1-43(73(103)83-37-13-11-15-65(71(81)101)91-49(7)99)85-75(105)45(3)87-77(107)47(5)89-79(109)55-21-17-51(18-22-55)67-57-25-26-58(93-57)68(52-19-23-56(24-20-52)80(110)90-48(6)78(108)88-46(4)76(106)86-44(2)74(104)84-38-14-12-16-66(72(82)102)92-50(8)100)60-28-30-62(95-60)70(54-35-41-98(10)42-36-54)64-32-31-63(96-64)69(61-29-27-59(67)94-61)53-33-39-97(9)40-34-53/h17-36,39-48,65-66H,11-16,37-38H2,1-10H3,(H14-,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,99,100,101,102,103,104,105,106,107,108,109,110)/p+2/t43-,44-,45+,46+,47-,48-,65-,66-/m0/s1" CC(=O)N[C@@H](CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccc(C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(C)=O)C(N)=O)cc3)c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1)C(N)=O CC(=O)NC(CCCCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)c1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc([nH]5)c(-c5ccc(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NCCCCC(NC(C)=O)C(N)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O HYPAGYQYOQCWEV-JMQINDQLSA-P . PDC_01175 Tripeptide 49 - Porphyrin-derivative conjugate 2 Investigative . 1089.295 . C62H66N13O6+3 257.59 1088.524256 5.2013 81 8 8 18 "InChI=1S/C62H63N13O6/c1-36(59(78)64-29-9-8-10-53(58(63)77)68-39(4)76)65-60(79)37(2)66-61(80)38(3)67-62(81)44-13-11-40(12-14-44)54-45-15-17-47(69-45)55(41-23-30-73(5)31-24-41)49-19-21-51(71-49)57(43-27-34-75(7)35-28-43)52-22-20-50(72-52)56(48-18-16-46(54)70-48)42-25-32-74(6)33-26-42/h11-28,30-38,53H,8-10,29H2,1-7H3,(H6-2,63,64,65,66,67,68,69,70,71,72,76,77,78,79,80,81)/p+3/t36-,37+,38-,53-/m0/s1" CC(=O)N[C@@H](CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CC(=O)NC(CCCCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CHEVUYKAERLNMU-PXYHJTGPSA-Q . PDC_01176 "Tuftsin - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 909.161 . C43H72N8O11S 283.17 908.5041261 2.96966 63 7 12 19 "InChI=1S/C43H72N8O11S/c1-24-25(2)34(26(3)28-23-43(11,12)61-33(24)28)63(58,59)50-39(45)46-21-15-18-30(38(55)56)49-35(52)31-19-16-22-51(31)37(54)29(17-13-14-20-47-40(57)62-42(8,9)10)48-36(53)32(44)27(4)60-41(5,6)7/h27,29-32H,13-23,44H2,1-12H3,(H,47,57)(H,48,53)(H,49,52)(H,55,56)(H3,45,46,50)/t27-,29+,30+,31+,32+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(N)C(C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 PVBNIJGISJHSIF-UGMRNKNYSA-N . PDC_01177 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 1 Investigative . 879.973 . C41H57N11O11 360.66 879.4239016 -0.1726 63 10 12 22 "InChI=1S/C41H57N11O11/c1-4-21(2)31(42)38(58)45-18-8-7-13-26(36(56)50-32(22(3)53)40(60)61)48-37(57)29-15-10-20-51(29)39(59)27(14-9-19-46-41(43)44)49-35(55)24-16-17-28(52(62)63)30-33(24)47-25-12-6-5-11-23(25)34(30)54/h5-6,11-12,16-17,21-22,26-27,29,31-32,53H,4,7-10,13-15,18-20,42H2,1-3H3,(H,45,58)(H,47,54)(H,48,57)(H,49,55)(H,50,56)(H,60,61)(H4,43,44,46)/t21-,22+,26-,27-,29-,31-,32-/m0/s1" CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12)C(=O)N[C@H](C(=O)O)[C@@H](C)O CCC(C)C(N)C(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12)C(=O)NC(C(=O)O)C(C)O MBXSOOYUASFNQT-KJRVTVOMSA-N . PDC_01178 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 2 Investigative . 766.813 . C35H46N10O10 331.56 766.3398377 -0.7035 55 9 11 18 "InChI=1S/C35H46N10O10/c1-18(46)27(34(52)53)43-31(49)22(10-4-5-15-36)41-32(50)25-12-7-17-44(25)33(51)23(11-6-16-39-35(37)38)42-30(48)20-13-14-24(45(54)55)26-28(20)40-21-9-3-2-8-19(21)29(26)47/h2-3,8-9,13-14,18,22-23,25,27,46H,4-7,10-12,15-17,36H2,1H3,(H,40,47)(H,41,50)(H,42,48)(H,43,49)(H,52,53)(H4,37,38,39)/t18-,22+,23+,25+,27+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12)C(=O)O CC(O)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12)C(=O)O GCJLMTLUQPQQII-LOVJMPFISA-N . PDC_01179 Tuftsin - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 1 Investigative . 879.973 . C41H57N11O11 360.66 879.4239016 -0.1726 63 10 12 22 "InChI=1S/C41H57N11O11/c1-4-21(2)31(42)37(57)45-18-8-7-13-26(39(59)51-20-10-15-29(51)36(56)49-27(40(60)61)14-9-19-46-41(43)44)48-38(58)32(22(3)53)50-35(55)24-16-17-28(52(62)63)30-33(24)47-25-12-6-5-11-23(25)34(30)54/h5-6,11-12,16-17,21-22,26-27,29,31-32,53H,4,7-10,13-15,18-20,42H2,1-3H3,(H,45,57)(H,47,54)(H,48,58)(H,49,56)(H,50,55)(H,60,61)(H4,43,44,46)/t21-,22+,26-,27-,29-,31-,32-/m0/s1" CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CCC(C)C(N)C(=O)NCCCCC(NC(=O)C(NC(=O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O YKRQSDOLMBTIJD-KJRVTVOMSA-N . PDC_01180 Tuftsin - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 2 Investigative . 766.813 . C35H46N10O10 331.56 766.3398377 -0.7035 55 9 11 18 "InChI=1S/C35H46N10O10/c1-18(46)27(43-30(48)20-13-14-24(45(54)55)26-28(20)40-21-9-3-2-8-19(21)29(26)47)32(50)41-22(10-4-5-15-36)33(51)44-17-7-12-25(44)31(49)42-23(34(52)53)11-6-16-39-35(37)38/h2-3,8-9,13-14,18,22-23,25,27,46H,4-7,10-12,15-17,36H2,1H3,(H,40,47)(H,41,50)(H,42,49)(H,43,48)(H,52,53)(H4,37,38,39)/t18-,22+,23+,25+,27+/m1/s1" C[C@@H](O)[C@H](NC(=O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(O)C(NC(=O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O YSQDNEZFFSSMRM-LOVJMPFISA-N . PDC_01181 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 3 Investigative . 834.976 . C41H58N10O9 317.52 834.4388234 -0.0808 60 10 10 21 "InChI=1S/C41H58N10O9/c1-4-22(2)31(42)38(57)45-19-8-7-16-28(36(55)50-32(23(3)52)40(59)60)48-37(56)30-18-11-21-51(30)39(58)29(17-10-20-46-41(43)44)49-35(54)26-14-9-13-25-33(26)47-27-15-6-5-12-24(27)34(25)53/h5-6,9,12-15,22-23,28-32,52H,4,7-8,10-11,16-21,42H2,1-3H3,(H,45,57)(H,47,53)(H,48,56)(H,49,54)(H,50,55)(H,59,60)(H4,43,44,46)/t22-,23+,28-,29-,30-,31-,32-/m0/s1" CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)N[C@H](C(=O)O)[C@@H](C)O CCC(C)C(N)C(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)NC(C(=O)O)C(C)O DFELVCZFCDJDTP-NLGDARMDSA-N . PDC_01182 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 4 Investigative . 778.868 . C37H50N10O9 317.52 778.3762232 -1.4955 56 10 10 19 "InChI=1S/C37H50N10O9/c1-20(48)29(36(55)56)46-33(52)25(13-4-5-16-41-28(49)19-38)44-34(53)27-15-8-18-47(27)35(54)26(14-7-17-42-37(39)40)45-32(51)23-11-6-10-22-30(23)43-24-12-3-2-9-21(24)31(22)50/h2-3,6,9-12,20,25-27,29,48H,4-5,7-8,13-19,38H2,1H3,(H,41,49)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,55,56)(H4,39,40,42)/t20-,25+,26+,27+,29+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)O CC(O)C(NC(=O)C(CCCCNC(=O)CN)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)O AUHUGXXJXIKTMW-AVRDBVGKSA-N . PDC_01183 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 5 Investigative . 721.816 . C35H47N9O8 288.42 721.3547595 -0.6117 52 9 9 17 "InChI=1S/C35H47N9O8/c1-19(45)27(34(51)52)43-31(48)24(13-4-5-16-36)41-32(49)26-15-8-18-44(26)33(50)25(14-7-17-39-35(37)38)42-30(47)22-11-6-10-21-28(22)40-23-12-3-2-9-20(23)29(21)46/h2-3,6,9-12,19,24-27,45H,4-5,7-8,13-18,36H2,1H3,(H,40,46)(H,41,49)(H,42,47)(H,43,48)(H,51,52)(H4,37,38,39)/t19-,24+,25+,26+,27+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)O CC(O)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)O WQXFAIZYJQQJOH-ZBDVVHIFSA-N . PDC_01184 Tuftsin - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 3 Investigative . 778.868 . C37H50N10O9 317.52 778.3762232 -1.4955 56 10 10 19 "InChI=1S/C37H50N10O9/c1-20(48)29(46-32(51)23-11-6-10-22-30(23)43-24-12-3-2-9-21(24)31(22)50)34(53)44-25(13-4-5-16-41-28(49)19-38)35(54)47-18-8-15-27(47)33(52)45-26(36(55)56)14-7-17-42-37(39)40/h2-3,6,9-12,20,25-27,29,48H,4-5,7-8,13-19,38H2,1H3,(H,41,49)(H,43,50)(H,44,53)(H,45,52)(H,46,51)(H,55,56)(H4,39,40,42)/t20-,25+,26+,27+,29+/m1/s1" C[C@@H](O)[C@H](NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(O)C(NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)NC(CCCCNC(=O)CN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O NTYRTWAQOIRHSM-AVRDBVGKSA-N . PDC_01185 Tuftsin - Acridone-4-carboxylic acid (4-carboxyacridone) derivative conjugate 4 Investigative . 721.816 . C35H47N9O8 288.42 721.3547595 -0.6117 52 9 9 17 "InChI=1S/C35H47N9O8/c1-19(45)27(43-30(47)22-11-6-10-21-28(22)40-23-12-3-2-9-20(23)29(21)46)32(49)41-24(13-4-5-16-36)33(50)44-18-8-15-26(44)31(48)42-25(34(51)52)14-7-17-39-35(37)38/h2-3,6,9-12,19,24-27,45H,4-5,7-8,13-18,36H2,1H3,(H,40,46)(H,41,49)(H,42,48)(H,43,47)(H,51,52)(H4,37,38,39)/t19-,24+,25+,26+,27+/m1/s1" C[C@@H](O)[C@H](NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(O)C(NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O UPVQNHAERFZBLL-ZBDVVHIFSA-N . PDC_01186 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 2 - 3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative conjugate 1 Investigative . 849.991 . C41H59N11O9 323.62 849.4497225 1.67032 61 9 12 24 "InChI=1S/C41H59N11O9/c1-24-18-19-30(52(60)61)33-34(24)48-27-13-6-5-12-26(27)36(33)45-21-9-3-4-17-32(54)47-29(15-10-22-46-41(43)44)39(57)51-23-11-16-31(51)38(56)49-28(14-7-8-20-42)37(55)50-35(25(2)53)40(58)59/h5-6,12-13,18-19,25,28-29,31,35,53H,3-4,7-11,14-17,20-23,42H2,1-2H3,(H,45,48)(H,47,54)(H,49,56)(H,50,55)(H,58,59)(H4,43,44,46)/t25-,28+,29+,31+,35+/m1/s1" Cc1ccc([N+](=O)[O-])c2c(NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)c3ccccc3nc12 Cc1ccc([N+](=O)[O-])c2c(NCCCCCC(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O)c3ccccc3nc12 RVBQHLRZKZDMKR-FHHWKLRUSA-N . PDC_01187 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - 3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative conjugate Investigative . 963.151 . C47H70N12O10 352.72 962.5337864 2.20122 69 10 13 28 "InChI=1S/C47H70N12O10/c1-5-27(2)38(48)44(64)52-24-12-10-17-32(42(62)57-40(29(4)60)46(66)67)56-43(63)35-19-14-26-58(35)45(65)33(18-13-25-53-47(49)50)54-36(61)20-7-6-11-23-51-41-30-15-8-9-16-31(30)55-39-28(3)21-22-34(37(39)41)59(68)69/h8-9,15-16,21-22,27,29,32-33,35,38,40,60H,5-7,10-14,17-20,23-26,48H2,1-4H3,(H,51,55)(H,52,64)(H,54,61)(H,56,63)(H,57,62)(H,66,67)(H4,49,50,53)/t27-,29+,32-,33-,35-,38-,40-/m0/s1" CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNc1c2ccccc2nc2c(C)ccc([N+](=O)[O-])c12)C(=O)N[C@H](C(=O)O)[C@@H](C)O CCC(C)C(N)C(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)CCCCCNc1c2ccccc2nc2c(C)ccc([N+](=O)[O-])c12)C(=O)NC(C(=O)O)C(C)O GHEBPNXOYMYUGI-DIXVVABASA-N . PDC_01188 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 2 - 3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative conjugate 2 Investigative . 850.935 . C39H54N12O10 352.72 850.4085859 -0.6922 61 10 13 23 "InChI=1S/C39H54N12O10/c1-22(52)33(38(58)59)49-35(55)26(11-4-5-17-43-31(54)21-40)48-36(56)29-15-8-20-50(29)37(57)27(13-7-18-45-39(41)42)47-30(53)16-19-44-34-23-9-2-3-10-24(23)46-25-12-6-14-28(32(25)34)51(60)61/h2-3,6,9-10,12,14,22,26-27,29,33,52H,4-5,7-8,11,13,15-21,40H2,1H3,(H,43,54)(H,44,46)(H,47,53)(H,48,56)(H,49,55)(H,58,59)(H4,41,42,45)/t22-,26+,27+,29+,33+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(=O)O CC(O)C(NC(=O)C(CCCCNC(=O)CN)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(=O)O SADCRGIBLREJQO-FWMHKTQISA-N . PDC_01189 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 2 - 3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative conjugate 3 Investigative . 849.991 . C41H59N11O9 323.62 849.4497225 1.67032 61 9 12 24 "InChI=1S/C41H59N11O9/c1-24-18-19-30(52(60)61)33-34(24)47-27-13-6-5-12-26(27)36(33)45-21-9-3-4-17-32(54)50-35(25(2)53)38(56)48-28(14-7-8-20-42)39(57)51-23-11-16-31(51)37(55)49-29(40(58)59)15-10-22-46-41(43)44/h5-6,12-13,18-19,25,28-29,31,35,53H,3-4,7-11,14-17,20-23,42H2,1-2H3,(H,45,47)(H,48,56)(H,49,55)(H,50,54)(H,58,59)(H4,43,44,46)/t25-,28+,29+,31+,35+/m1/s1" Cc1ccc([N+](=O)[O-])c2c(NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)c3ccccc3nc12 Cc1ccc([N+](=O)[O-])c2c(NCCCCCC(=O)NC(C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)c3ccccc3nc12 KBFBJDDRHBAYKI-FHHWKLRUSA-N . PDC_01190 Tuftsin - 3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative conjugate 1 Investigative . 963.151 . C47H70N12O10 352.72 962.5337864 2.20122 69 10 13 28 "InChI=1S/C47H70N12O10/c1-5-27(2)38(48)43(63)52-24-12-10-17-32(45(65)58-26-14-19-35(58)42(62)56-33(46(66)67)18-13-25-53-47(49)50)55-44(64)40(29(4)60)57-36(61)20-7-6-11-23-51-41-30-15-8-9-16-31(30)54-39-28(3)21-22-34(37(39)41)59(68)69/h8-9,15-16,21-22,27,29,32-33,35,38,40,60H,5-7,10-14,17-20,23-26,48H2,1-4H3,(H,51,54)(H,52,63)(H,55,64)(H,56,62)(H,57,61)(H,66,67)(H4,49,50,53)/t27-,29+,32-,33-,35-,38-,40-/m0/s1" CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCNc1c2ccccc2nc2c(C)ccc([N+](=O)[O-])c12)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CCC(C)C(N)C(=O)NCCCCC(NC(=O)C(NC(=O)CCCCCNc1c2ccccc2nc2c(C)ccc([N+](=O)[O-])c12)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O CNZVZEMDDDBBQW-DIXVVABASA-N . PDC_01191 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 2 - 3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative conjugate 4 Investigative . 850.935 . C39H54N12O10 352.72 850.4085859 -0.6922 61 10 13 23 "InChI=1S/C39H54N12O10/c1-22(52)33(49-30(53)16-19-44-34-23-9-2-3-10-24(23)46-25-12-6-14-28(32(25)34)51(60)61)36(56)47-26(11-4-5-17-43-31(54)21-40)37(57)50-20-8-15-29(50)35(55)48-27(38(58)59)13-7-18-45-39(41)42/h2-3,6,9-10,12,14,22,26-27,29,33,52H,4-5,7-8,11,13,15-21,40H2,1H3,(H,43,54)(H,44,46)(H,47,56)(H,48,55)(H,49,53)(H,58,59)(H4,41,42,45)/t22-,26+,27+,29+,33+/m1/s1" C[C@@H](O)[C@H](NC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(O)C(NC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(=O)NC(CCCCNC(=O)CN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O XSQSBVCXAKSQGV-FWMHKTQISA-N . PDC_01192 Tuftsin (liberated from the Fc domain of the heavy chain of IgG 2 - 3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative conjugate 5 Investigative . 864.962 . C40H56N12O10 352.72 864.424236 -0.38378 62 10 13 23 "InChI=1S/C40H56N12O10/c1-22-14-15-28(52(61)62)32-33(22)47-25-10-4-3-9-24(25)35(32)45-19-16-30(54)50-34(23(2)53)37(57)48-26(11-5-6-17-44-31(55)21-41)38(58)51-20-8-13-29(51)36(56)49-27(39(59)60)12-7-18-46-40(42)43/h3-4,9-10,14-15,23,26-27,29,34,53H,5-8,11-13,16-21,41H2,1-2H3,(H,44,55)(H,45,47)(H,48,57)(H,49,56)(H,50,54)(H,59,60)(H4,42,43,46)/t23-,26+,27+,29+,34+/m1/s1" Cc1ccc([N+](=O)[O-])c2c(NCCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)c3ccccc3nc12 Cc1ccc([N+](=O)[O-])c2c(NCCC(=O)NC(C(=O)NC(CCCCNC(=O)CN)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)c3ccccc3nc12 WGGNETYCUWCLIB-AYLDVXTKSA-N . PDC_01193 Tuftsin - 3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative conjugate 2 Investigative . 878.989 . C41H58N12O10 352.72 878.4398861 0.00632 63 10 13 24 "InChI=1S/C41H58N12O10/c1-23-16-17-29(53(62)63)33-34(23)48-26-11-4-3-10-25(26)36(33)46-19-8-15-31(55)51-35(24(2)54)38(58)49-27(12-5-6-18-45-32(56)22-42)39(59)52-21-9-14-30(52)37(57)50-28(40(60)61)13-7-20-47-41(43)44/h3-4,10-11,16-17,24,27-28,30,35,54H,5-9,12-15,18-22,42H2,1-2H3,(H,45,56)(H,46,48)(H,49,58)(H,50,57)(H,51,55)(H,60,61)(H4,43,44,47)/t24-,27+,28+,30+,35+/m1/s1" Cc1ccc([N+](=O)[O-])c2c(NCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)c3ccccc3nc12 Cc1ccc([N+](=O)[O-])c2c(NCCCC(=O)NC(C(=O)NC(CCCCNC(=O)CN)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O)c3ccccc3nc12 QVIJKOABTWUFOO-VREJMGAKSA-N . PDC_01194 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 1" Investigative . 835.96 . C41H57N9O10 321.96 835.422839 0.0876 60 10 12 21 "InChI=1S/C41H57N9O10/c1-4-21(2)32(42)38(57)45-18-8-7-13-26(36(55)49-33(22(3)51)40(59)60)48-37(56)28-15-10-20-50(28)39(58)27(14-9-19-46-41(43)44)47-25-16-17-29(52)31-30(25)34(53)23-11-5-6-12-24(23)35(31)54/h5-6,11-12,16-17,21-22,26-28,32-33,47,51-52H,4,7-10,13-15,18-20,42H2,1-3H3,(H,45,57)(H,48,56)(H,49,55)(H,59,60)(H4,43,44,46)/t21-,22+,26-,27-,28-,32-,33-/m0/s1" CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O CCC(C)C(N)C(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)NC(C(=O)O)C(C)O UXLIRDHCLXNQAV-HCUINBGESA-N . PDC_01195 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 2" Investigative . 779.852 . C37H49N9O10 321.96 779.3602388 -1.3271 56 10 12 19 "InChI=1S/C37H49N9O10/c1-19(47)30(36(55)56)45-33(52)23(10-4-5-15-41-27(49)18-38)44-34(53)25-12-7-17-46(25)35(54)24(11-6-16-42-37(39)40)43-22-13-14-26(48)29-28(22)31(50)20-8-2-3-9-21(20)32(29)51/h2-3,8-9,13-14,19,23-25,30,43,47-48H,4-7,10-12,15-18,38H2,1H3,(H,41,49)(H,44,53)(H,45,52)(H,55,56)(H4,39,40,42)/t19-,23+,24+,25+,30+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O CC(O)C(NC(=O)C(CCCCNC(=O)CN)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O JPYXYNPDQKYSQQ-PLDXUHMYSA-N . PDC_01196 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 3" Investigative . 821.933 . C40H55N9O10 321.96 821.407189 -0.3025 59 10 12 20 "InChI=1S/C40H55N9O10/c1-20(2)31(41)37(56)44-17-7-6-12-25(35(54)48-32(21(3)50)39(58)59)47-36(55)27-14-9-19-49(27)38(57)26(13-8-18-45-40(42)43)46-24-15-16-28(51)30-29(24)33(52)22-10-4-5-11-23(22)34(30)53/h4-5,10-11,15-16,20-21,25-27,31-32,46,50-51H,6-9,12-14,17-19,41H2,1-3H3,(H,44,56)(H,47,55)(H,48,54)(H,58,59)(H4,42,43,45)/t21-,25+,26+,27+,31+,32+/m1/s1" CC(C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O CC(C)C(N)C(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)NC(C(=O)O)C(C)O OIGZEODUZCUYQN-WNLTXSQESA-N . PDC_01197 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 4" Investigative . 793.879 . C38H51N9O10 321.96 793.3758888 -0.937 57 10 12 20 "InChI=1S/C38H51N9O10/c1-20(48)31(37(56)57)46-34(53)24(10-4-5-17-42-28(50)15-16-39)45-35(54)26-12-7-19-47(26)36(55)25(11-6-18-43-38(40)41)44-23-13-14-27(49)30-29(23)32(51)21-8-2-3-9-22(21)33(30)52/h2-3,8-9,13-14,20,24-26,31,44,48-49H,4-7,10-12,15-19,39H2,1H3,(H,42,50)(H,45,54)(H,46,53)(H,56,57)(H4,40,41,43)/t20-,24+,25+,26+,31+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)CCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O CC(O)C(NC(=O)C(CCCCNC(=O)CCN)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O IKIBKSLBUMQZKK-XZZJFJAWSA-N . PDC_01198 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 5" Investigative . 793.879 . C38H51N9O10 321.96 793.3758888 -0.9386 57 10 12 19 "InChI=1S/C38H51N9O10/c1-19(39)33(52)42-16-6-5-11-24(34(53)46-30(20(2)48)37(56)57)45-35(54)26-13-8-18-47(26)36(55)25(12-7-17-43-38(40)41)44-23-14-15-27(49)29-28(23)31(50)21-9-3-4-10-22(21)32(29)51/h3-4,9-10,14-15,19-20,24-26,30,44,48-49H,5-8,11-13,16-18,39H2,1-2H3,(H,42,52)(H,45,54)(H,46,53)(H,56,57)(H4,40,41,43)/t19-,20+,24-,25-,26-,30-/m0/s1" C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O CC(N)C(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)NC(C(=O)O)C(C)O OBZDCXQUKJVRCE-DHKVTKRTSA-N . PDC_01199 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 1 - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 6" Investigative . 722.8 . C35H46N8O9 292.86 722.3387751 -0.4433 52 9 11 17 "InChI=1S/C35H46N8O9/c1-18(44)28(34(51)52)42-31(48)22(10-4-5-15-36)41-32(49)24-12-7-17-43(24)33(50)23(11-6-16-39-35(37)38)40-21-13-14-25(45)27-26(21)29(46)19-8-2-3-9-20(19)30(27)47/h2-3,8-9,13-14,18,22-24,28,40,44-45H,4-7,10-12,15-17,36H2,1H3,(H,41,49)(H,42,48)(H,51,52)(H4,37,38,39)/t18-,22+,23+,24+,28+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O CC(O)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O XUHLCMVXISUNGB-NMIDTGSNSA-N . PDC_01200 "Tuftsin - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 1" Investigative . 835.96 . C41H57N9O10 321.96 835.422839 0.0876 60 10 12 21 "InChI=1S/C41H57N9O10/c1-4-21(2)32(42)37(56)45-18-8-7-13-26(39(58)50-20-10-15-28(50)36(55)49-27(40(59)60)14-9-19-46-41(43)44)48-38(57)33(22(3)51)47-25-16-17-29(52)31-30(25)34(53)23-11-5-6-12-24(23)35(31)54/h5-6,11-12,16-17,21-22,26-28,32-33,47,51-52H,4,7-10,13-15,18-20,42H2,1-3H3,(H,45,56)(H,48,57)(H,49,55)(H,59,60)(H4,43,44,46)/t21-,22+,26-,27-,28-,32-,33-/m0/s1" CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CCC(C)C(N)C(=O)NCCCCC(NC(=O)C(Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O CPQWXUCEMPCPBH-HCUINBGESA-N . PDC_01201 "Tuftsin - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 2" Investigative . 779.852 . C37H49N9O10 321.96 779.3602388 -1.3271 56 10 12 19 "InChI=1S/C37H49N9O10/c1-19(47)30(43-22-13-14-26(48)29-28(22)31(50)20-8-2-3-9-21(20)32(29)51)34(53)44-23(10-4-5-15-41-27(49)18-38)35(54)46-17-7-12-25(46)33(52)45-24(36(55)56)11-6-16-42-37(39)40/h2-3,8-9,13-14,19,23-25,30,43,47-48H,4-7,10-12,15-18,38H2,1H3,(H,41,49)(H,44,53)(H,45,52)(H,55,56)(H4,39,40,42)/t19-,23+,24+,25+,30+/m1/s1" C[C@@H](O)[C@H](Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(O)C(Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)NC(CCCCNC(=O)CN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O IAZDHRUPPXBIRS-PLDXUHMYSA-N . PDC_01202 "Tuftsin - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 3" Investigative . 821.933 . C40H55N9O10 321.96 821.407189 -0.3025 59 10 12 20 "InChI=1S/C40H55N9O10/c1-20(2)31(41)36(55)44-17-7-6-12-25(38(57)49-19-9-14-27(49)35(54)48-26(39(58)59)13-8-18-45-40(42)43)47-37(56)32(21(3)50)46-24-15-16-28(51)30-29(24)33(52)22-10-4-5-11-23(22)34(30)53/h4-5,10-11,15-16,20-21,25-27,31-32,46,50-51H,6-9,12-14,17-19,41H2,1-3H3,(H,44,55)(H,47,56)(H,48,54)(H,58,59)(H4,42,43,45)/t21-,25+,26+,27+,31+,32+/m1/s1" CC(C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(C)C(N)C(=O)NCCCCC(NC(=O)C(Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O HSONXBURFZRFKU-WNLTXSQESA-N . PDC_01203 "Tuftsin - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 4" Investigative . 793.879 . C38H51N9O10 321.96 793.3758888 -0.937 57 10 12 20 "InChI=1S/C38H51N9O10/c1-20(48)31(44-23-13-14-27(49)30-29(23)32(51)21-8-2-3-9-22(21)33(30)52)35(54)45-24(10-4-5-17-42-28(50)15-16-39)36(55)47-19-7-12-26(47)34(53)46-25(37(56)57)11-6-18-43-38(40)41/h2-3,8-9,13-14,20,24-26,31,44,48-49H,4-7,10-12,15-19,39H2,1H3,(H,42,50)(H,45,54)(H,46,53)(H,56,57)(H4,40,41,43)/t20-,24+,25+,26+,31+/m1/s1" C[C@@H](O)[C@H](Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(O)C(Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)NC(CCCCNC(=O)CCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O RDYSGAVWOYUVFM-XZZJFJAWSA-N . PDC_01204 "Tuftsin - 1,4-dihydroxyanthraquinone (quinizarin) derivative conjugate 5" Investigative . 793.879 . C38H51N9O10 321.96 793.3758888 -0.9386 57 10 12 19 "InChI=1S/C38H51N9O10/c1-19(39)33(52)42-16-6-5-11-24(36(55)47-18-8-13-26(47)34(53)46-25(37(56)57)12-7-17-43-38(40)41)45-35(54)30(20(2)48)44-23-14-15-27(49)29-28(23)31(50)21-9-3-4-10-22(21)32(29)51/h3-4,9-10,14-15,19-20,24-26,30,44,48-49H,5-8,11-13,16-18,39H2,1-2H3,(H,42,52)(H,45,54)(H,46,53)(H,56,57)(H4,40,41,43)/t19-,20+,24-,25-,26-,30-/m0/s1" C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O CC(N)C(=O)NCCCCC(NC(=O)C(Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O USDGZIYUCSCFOS-DHKVTKRTSA-N . PDC_01205 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 4 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 1" Investigative . 1022.321 . C49H83N9O12S 312.27 1021.58819 3.50056 71 8 13 23 "InChI=1S/C49H83N9O12S/c1-15-27(2)37(56-46(65)70-48(10,11)12)42(61)52-23-17-16-20-33(54-41(60)36(50)31(6)68-47(7,8)9)43(62)58-25-19-22-35(58)40(59)55-34(44(63)64)21-18-24-53-45(51)57-71(66,67)39-29(4)28(3)38-32(30(39)5)26-49(13,14)69-38/h27,31,33-37H,15-26,50H2,1-14H3,(H,52,61)(H,54,60)(H,55,59)(H,56,65)(H,63,64)(H3,51,53,57)/t27-,31+,33-,34-,35-,36-,37-/m0/s1" CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)O CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCCCC(NC(=O)C(N)C(C)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)O PKTWFUYNTMZVCU-IRWUEXAUSA-N . PDC_01206 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 4 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 2" Investigative . 1008.294 . C48H81N9O12S 312.27 1007.57254 3.11046 70 8 13 22 "InChI=1S/C48H81N9O12S/c1-26(2)36(55-45(64)69-47(10,11)12)41(60)51-22-16-15-19-32(53-40(59)35(49)30(6)67-46(7,8)9)42(61)57-24-18-21-34(57)39(58)54-33(43(62)63)20-17-23-52-44(50)56-70(65,66)38-28(4)27(3)37-31(29(38)5)25-48(13,14)68-37/h26,30,32-36H,15-25,49H2,1-14H3,(H,51,60)(H,53,59)(H,54,58)(H,55,64)(H,62,63)(H3,50,52,56)/t30-,32+,33+,34+,35+,36+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)NC(=O)C(N)C(C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 VIBKXSQBUKYLKQ-LALRHFFWSA-N . PDC_01207 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 4 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 3" Investigative . 980.24 . C46H77N9O12S 312.27 979.5412399 2.47596 68 8 13 22 "InChI=1S/C46H77N9O12S/c1-26-27(2)37(28(3)30-25-46(11,12)66-36(26)30)68(63,64)54-42(48)50-22-15-18-32(41(60)61)53-38(57)33-19-16-24-55(33)40(59)31(52-39(58)35(47)29(4)65-44(5,6)7)17-13-14-21-49-34(56)20-23-51-43(62)67-45(8,9)10/h29,31-33,35H,13-25,47H2,1-12H3,(H,49,56)(H,51,62)(H,52,58)(H,53,57)(H,60,61)(H3,48,50,54)/t29-,31+,32+,33+,35+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)CCNC(=O)OC(C)(C)C)NC(=O)C(N)C(C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 OWUJTBUWEJSIEP-ZUYLYXQESA-N . PDC_01208 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 4 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 4" Investigative . 980.24 . C46H77N9O12S 312.27 979.5412399 2.47436 68 8 13 21 "InChI=1S/C46H77N9O12S/c1-25-26(2)36(27(3)30-24-46(12,13)66-35(25)30)68(63,64)54-42(48)50-22-16-19-32(41(60)61)53-38(57)33-20-17-23-55(33)40(59)31(52-39(58)34(47)29(5)65-44(6,7)8)18-14-15-21-49-37(56)28(4)51-43(62)67-45(9,10)11/h28-29,31-34H,14-24,47H2,1-13H3,(H,49,56)(H,51,62)(H,52,58)(H,53,57)(H,60,61)(H3,48,50,54)/t28-,29+,31-,32-,33-,34-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)C(N)C(C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 RWFYQBZDMUAPPZ-KOQULBODSA-N . PDC_01209 "Tuftsin (liberated from the Fc domain of the heavy chain of IgG 4 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 5" Investigative . 966.213 . C45H75N9O12S 312.27 965.5255898 2.08586 67 8 13 21 "InChI=1S/C45H75N9O12S/c1-25-26(2)36(27(3)29-23-45(11,12)65-35(25)29)67(62,63)53-41(47)49-21-15-18-31(40(59)60)52-37(56)32-19-16-22-54(32)39(58)30(51-38(57)34(46)28(4)64-43(5,6)7)17-13-14-20-48-33(55)24-50-42(61)66-44(8,9)10/h28,30-32,34H,13-24,46H2,1-12H3,(H,48,55)(H,50,61)(H,51,57)(H,52,56)(H,59,60)(H3,47,49,53)/t28-,30+,31+,32+,34+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CNC(=O)OC(C)(C)C)NC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)CNC(=O)OC(C)(C)C)NC(=O)C(N)C(C)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 KUQYKRCUNPQXMJ-MCWJOJKXSA-N . PDC_01210 Tripeptide 50 - Methotrexate conjugate 1 Investigative . 804.913 . C41H48N12O6 275.56 804.3819773 0.8021 59 7 14 19 "InChI=1S/C41H48N12O6/c1-53(24-28-23-46-36-34(47-28)35(43)51-41(44)52-36)29-15-13-27(14-16-29)37(55)48-30(17-18-33(54)59-2)39(57)50-32(22-26-11-7-4-8-12-26)40(58)49-31(38(56)45-20-19-42)21-25-9-5-3-6-10-25/h3-16,23,30-32H,17-22,24,42H2,1-2H3,(H,45,56)(H,48,55)(H,49,58)(H,50,57)(H4,43,44,46,51,52)/t30-,31-,32-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCN WIIDWRDZVXVGGR-CPCREDONSA-N . PDC_01211 Tripeptide 51 - Methotrexate conjugate Investigative . 856.986 . C42H56N12O8 289.94 856.4344068 1.3859 62 7 16 26 "InChI=1S/C42H56N12O8/c1-54(26-29-25-48-38-36(49-29)37(44)52-42(45)53-38)30-11-9-27(10-12-30)39(56)50-33(13-14-35(55)59-2)41(58)51-34(23-28-24-47-32-8-4-3-7-31(28)32)40(57)46-16-6-18-61-20-22-62-21-19-60-17-5-15-43/h3-4,7-12,24-25,33-34,47H,5-6,13-23,26,43H2,1-2H3,(H,46,57)(H,50,56)(H,51,58)(H4,44,45,48,52,53)/t33-,34-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCN IVAFRFUDAJLDSL-HEVIKAOCSA-N . PDC_01212 Tripeptide 52 - Methotrexate conjugate Investigative . 741.851 . C34H51N11O8 274.15 741.3922076 -0.3166 53 6 16 25 "InChI=1S/C34H51N11O8/c1-45(22-24-21-40-31-29(41-24)30(36)43-34(37)44-31)25-7-5-23(6-8-25)32(48)42-26(9-10-28(47)50-2)33(49)39-14-11-27(46)38-13-4-16-52-18-20-53-19-17-51-15-3-12-35/h5-8,21,26H,3-4,9-20,22,35H2,1-2H3,(H,38,46)(H,39,49)(H,42,48)(H4,36,37,40,43,44)/t26-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCCC(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCCC(=O)NCCCOCCOCCOCCCN QVYNRDAEMXWHRK-SANMLTNESA-N . PDC_01213 Tripeptide 53 - Methotrexate conjugate Investigative . 833.948 . C40H55N11O9 294.38 833.4184223 0.6102 60 7 17 26 "InChI=1S/C40H55N11O9/c1-51(25-28-24-45-36-34(46-28)35(42)49-40(43)50-36)29-9-7-27(8-10-29)37(54)47-31(13-14-33(53)57-2)39(56)48-32(23-26-5-11-30(52)12-6-26)38(55)44-16-4-18-59-20-22-60-21-19-58-17-3-15-41/h5-12,24,31-32,52H,3-4,13-23,25,41H2,1-2H3,(H,44,55)(H,47,54)(H,48,56)(H4,42,43,45,49,50)/t31-,32-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCOCCOCCCN LPSZREKWDRGGGW-ACHIHNKUSA-N . PDC_01214 Tripeptide 54 - Methotrexate conjugate Investigative . 813.914 . C37H55N11O10 300.45 813.413337 -0.3849 58 6 18 27 "InChI=1S/C37H55N11O10/c1-48(23-25-22-42-33-31(43-25)32(39)46-37(40)47-33)26-8-6-24(7-9-26)34(51)44-28(11-13-30(50)55-3)36(53)45-27(10-12-29(49)54-2)35(52)41-15-5-17-57-19-21-58-20-18-56-16-4-14-38/h6-9,22,27-28H,4-5,10-21,23,38H2,1-3H3,(H,41,52)(H,44,51)(H,45,53)(H4,39,40,42,46,47)/t27-,28-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](CCC(=O)OC)C(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(CCC(=O)OC)C(=O)NCCCOCCOCCOCCCN LNDFBCBUTJAAHP-NSOVKSMOSA-N . PDC_01215 Tripeptide 55 - Methotrexate conjugate Investigative . 783.932 . C37H57N11O8 274.15 783.4391578 0.708 56 6 16 26 "InChI=1S/C37H57N11O8/c1-5-24(2)30(36(52)41-15-7-17-55-19-21-56-20-18-54-16-6-14-38)45-35(51)28(12-13-29(49)53-4)44-34(50)25-8-10-27(11-9-25)48(3)23-26-22-42-33-31(43-26)32(39)46-37(40)47-33/h8-11,22,24,28,30H,5-7,12-21,23,38H2,1-4H3,(H,41,52)(H,44,50)(H,45,51)(H4,39,40,42,46,47)/t24-,28-,30-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCCCOCCOCCOCCCN CCC(C)C(NC(=O)C(CCC(=O)OC)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCCCOCCOCCOCCCN KLWJUBDBLHMYDH-GVTDLTHXSA-N . PDC_01216 Tripeptide 56 - Methotrexate conjugate 1 Investigative . 817.949 . C40H55N11O8 274.15 817.4235077 0.9046 59 6 16 26 "InChI=1S/C40H55N11O8/c1-51(26-29-25-45-36-34(46-29)35(42)49-40(43)50-36)30-12-10-28(11-13-30)37(53)47-31(14-15-33(52)56-2)39(55)48-32(24-27-8-4-3-5-9-27)38(54)44-17-7-19-58-21-23-59-22-20-57-18-6-16-41/h3-5,8-13,25,31-32H,6-7,14-24,26,41H2,1-2H3,(H,44,54)(H,47,53)(H,48,55)(H4,42,43,45,49,50)/t31-,32-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCOCCOCCOCCCN VZUPRWGIQIKUMA-ACHIHNKUSA-N . PDC_01217 Tripeptide 56 - Methotrexate conjugate 2 Investigative . 875.001 . C42H58N12O9 303.25 874.4449714 0.0208 63 7 17 28 "InChI=1S/C42H58N12O9/c1-54(27-30-25-47-38-36(49-30)37(44)52-42(45)53-38)31-12-10-29(11-13-31)39(57)50-32(14-15-35(56)60-2)41(59)51-33(24-28-8-4-3-5-9-28)40(58)48-26-34(55)46-17-7-19-62-21-23-63-22-20-61-18-6-16-43/h3-5,8-13,25,32-33H,6-7,14-24,26-27,43H2,1-2H3,(H,46,55)(H,48,58)(H,50,57)(H,51,59)(H4,44,45,47,52,53)/t32-,33-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCCCOCCOCCOCCCN PZEJITXHNHBYBE-LQJZCPKCSA-N . PDC_01218 Tripeptide 57 - Methotrexate conjugate 1 Investigative . 905.03 . C46H56N12O8 301.86 904.4344068 1.514 66 7 16 23 "InChI=1S/C46H56N12O8/c1-58(27-31-26-50-40-38(51-31)39(48)56-46(49)57-40)32-19-17-30(18-20-32)41(60)52-33(21-22-37(59)65-2)42(61)54-36(25-29-14-8-5-9-15-29)44(63)55-35(24-28-12-6-4-7-13-28)43(62)53-34(45(64)66-3)16-10-11-23-47/h4-9,12-15,17-20,26,33-36H,10-11,16,21-25,27,47H2,1-3H3,(H,52,60)(H,53,62)(H,54,61)(H,55,63)(H4,48,49,50,56,57)/t33-,34-,35-,36-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)OC COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)OC OMLLBDRDSBTKSO-ZYADHFCISA-N . PDC_01219 Tripeptide 50 - Methotrexate conjugate 2 Investigative . 846.994 . C44H54N12O6 275.56 846.4289274 1.9724 62 7 14 22 "InChI=1S/C44H54N12O6/c1-56(27-31-26-49-39-37(50-31)38(46)54-44(47)55-39)32-18-16-30(17-19-32)40(58)51-33(20-21-36(57)62-2)42(60)53-35(25-29-14-8-4-9-15-29)43(61)52-34(24-28-12-6-3-7-13-28)41(59)48-23-11-5-10-22-45/h3-4,6-9,12-19,26,33-35H,5,10-11,20-25,27,45H2,1-2H3,(H,48,59)(H,51,58)(H,52,61)(H,53,60)(H4,46,47,49,54,55)/t33-,34-,35-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCN WZDPMAJEQDJYGI-IMKBVMFZSA-N . PDC_01220 Tripeptide 57 - Methotrexate conjugate 2 Investigative . 848.966 . C43H52N12O7 284.79 848.408192 0.8187 62 7 15 22 "InChI=1S/C43H52N12O7/c1-55(26-30-25-48-38-36(49-30)37(45)53-43(46)54-38)31-15-13-29(14-16-31)39(57)50-32(17-18-35(56)61-2)41(59)52-34(24-28-11-7-4-8-12-28)42(60)51-33(23-27-9-5-3-6-10-27)40(58)47-20-22-62-21-19-44/h3-16,25,32-34H,17-24,26,44H2,1-2H3,(H,47,58)(H,50,57)(H,51,60)(H,52,59)(H4,45,46,48,53,54)/t32-,33-,34-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCOCCN JBLCNPCNQDOHJM-AFEGWXKPSA-N . PDC_01221 Tripeptide 57 - Methotrexate conjugate 3 Investigative . 893.019 . C45H56N12O8 294.02 892.4344068 0.8353 65 7 16 25 "InChI=1S/C45H56N12O8/c1-57(28-32-27-50-40-38(51-32)39(47)55-45(48)56-40)33-15-13-31(14-16-33)41(59)52-34(17-18-37(58)63-2)43(61)54-36(26-30-11-7-4-8-12-30)44(62)53-35(25-29-9-5-3-6-10-29)42(60)49-20-22-65-24-23-64-21-19-46/h3-16,27,34-36H,17-26,28,46H2,1-2H3,(H,49,60)(H,52,59)(H,53,62)(H,54,61)(H4,47,48,50,55,56)/t34-,35-,36-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCOCCOCCN PHCPMRMQQKTTPN-KVBYWJEESA-N . PDC_01222 Tripeptide 57 - Methotrexate conjugate 4 Investigative . 921.073 . C47H60N12O8 294.02 920.4657069 1.6155 67 7 16 27 "InChI=1S/C47H60N12O8/c1-59(30-34-29-52-42-40(53-34)41(49)57-47(50)58-42)35-17-15-33(16-18-35)43(61)54-36(19-20-39(60)65-2)45(63)56-38(28-32-13-7-4-8-14-32)46(64)55-37(27-31-11-5-3-6-12-31)44(62)51-22-10-24-67-26-25-66-23-9-21-48/h3-8,11-18,29,36-38H,9-10,19-28,30,48H2,1-2H3,(H,51,62)(H,54,61)(H,55,64)(H,56,63)(H4,49,50,52,57,58)/t36-,37-,38-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCOCCOCCCN ADXRMKDXANUEHV-QXUSSCGESA-N . PDC_01223 Tripeptide 57 - Methotrexate conjugate 5 Investigative . 949.127 . C49H64N12O8 294.02 948.497007 2.3957 69 7 16 29 "InChI=1S/C49H64N12O8/c1-61(32-36-31-54-44-42(55-36)43(51)59-49(52)60-44)37-19-17-35(18-20-37)45(63)56-38(21-22-41(62)67-2)47(65)58-40(30-34-15-7-4-8-16-34)48(66)57-39(29-33-13-5-3-6-14-33)46(64)53-24-12-28-69-26-10-9-25-68-27-11-23-50/h3-8,13-20,31,38-40H,9-12,21-30,32,50H2,1-2H3,(H,53,64)(H,56,63)(H,57,66)(H,58,65)(H4,51,52,54,59,60)/t38-,39-,40-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOCCCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCOCCCCOCCCN GQOPVWUXPYMXEH-MXVPUGLGSA-N . PDC_01224 Tripeptide 57 - Methotrexate conjugate 6 Investigative . 965.126 . C49H64N12O9 303.25 964.4919216 1.6321 70 7 17 30 "InChI=1S/C49H64N12O9/c1-61(32-36-31-54-44-42(55-36)43(51)59-49(52)60-44)37-17-15-35(16-18-37)45(63)56-38(19-20-41(62)67-2)47(65)58-40(30-34-13-7-4-8-14-34)48(66)57-39(29-33-11-5-3-6-12-33)46(64)53-22-10-24-69-26-28-70-27-25-68-23-9-21-50/h3-8,11-18,31,38-40H,9-10,19-30,32,50H2,1-2H3,(H,53,64)(H,56,63)(H,57,66)(H,58,65)(H4,51,52,54,59,60)/t38-,39-,40-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCOCCOCCOCCCN BNYKZELVHMFNOY-MXVPUGLGSA-N . PDC_01225 Tripeptide 50 - Methotrexate conjugate 3 Investigative . 818.94 . C42H50N12O6 275.56 818.3976273 1.1922 60 7 14 20 "InChI=1S/C42H50N12O6/c1-3-60-34(55)19-18-31(49-38(56)28-14-16-30(17-15-28)54(2)25-29-24-47-37-35(48-29)36(44)52-42(45)53-37)40(58)51-33(23-27-12-8-5-9-13-27)41(59)50-32(39(57)46-21-20-43)22-26-10-6-4-7-11-26/h4-17,24,31-33H,3,18-23,25,43H2,1-2H3,(H,46,57)(H,49,56)(H,50,59)(H,51,58)(H4,44,45,47,52,53)/t31-,32-,33-/m0/s1" CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCN CCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCN GBOKFSBRBREOEO-ZDCRTTOTSA-N . PDC_01226 Tripeptide 58 - Methotrexate conjugate Investigative . 1065.203 . C52H68N14O11 386.44 1064.519199 -0.0961 77 10 18 34 "InChI=1S/C52H68N14O11/c1-66(32-36-31-58-46-44(59-36)45(55)64-52(56)65-46)37-16-14-35(15-17-37)47(70)60-38(18-19-43(68)69)49(72)63-41(30-42(54)67)51(74)62-40(29-34-12-6-3-7-13-34)50(73)61-39(28-33-10-4-2-5-11-33)48(71)57-21-9-23-76-25-27-77-26-24-75-22-8-20-53/h2-7,10-17,31,38-41H,8-9,18-30,32,53H2,1H3,(H2,54,67)(H,57,71)(H,60,70)(H,61,73)(H,62,74)(H,63,72)(H,68,69)(H4,55,56,58,64,65)/t38-,39-,40-,41-/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOCCOCCOCCCN)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCCCOCCOCCOCCCN)cc1 WNWYLBQKQYBZAX-MFDNGWNGSA-N . PDC_01227 Tripeptide 57 - Methotrexate conjugate 7 Investigative . 1065.243 . C54H72N12O11 315.56 1064.544351 3.1981 77 7 18 31 "InChI=1S/C54H72N12O11/c1-54(2,3)77-53(72)58-25-13-27-75-29-31-76-30-28-74-26-12-24-57-49(69)42(32-36-14-8-6-9-15-36)62-51(71)43(33-37-16-10-7-11-17-37)63-50(70)41(22-23-44(67)73-5)61-48(68)38-18-20-40(21-19-38)66(4)35-39-34-59-47-45(60-39)46(55)64-52(56)65-47/h6-11,14-21,34,41-43H,12-13,22-33,35H2,1-5H3,(H,57,69)(H,58,72)(H,61,68)(H,62,71)(H,63,70)(H4,55,56,59,64,65)/t41-,42-,43-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOCCOCCOCCCNC(=O)OC(C)(C)C COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCOCCOCCOCCCNC(=O)OC(C)(C)C PAMOYEIDUPLUHJ-SVWSIEHRSA-N . PDC_01228 Tripeptide 57 - Methotrexate conjugate 8 Investigative . 919.057 . C47H58N12O8 287.87 918.4500568 2.7582 67 7 15 21 "InChI=1S/C47H58N12O8/c1-6-66-37(60)22-21-34(54-41(61)31-17-19-33(20-18-31)59(5)28-32-27-52-40-38(53-32)39(48)57-45(49)58-40)43(63)56-36(26-30-15-11-8-12-16-30)44(64)55-35(25-29-13-9-7-10-14-29)42(62)50-23-24-51-46(65)67-47(2,3)4/h7-20,27,34-36H,6,21-26,28H2,1-5H3,(H,50,62)(H,51,65)(H,54,61)(H,55,64)(H,56,63)(H4,48,49,52,57,58)/t34-,35-,36-/m0/s1" CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)OC(C)(C)C CCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCNC(=O)OC(C)(C)C OSLMOPAJSMBYAJ-KVBYWJEESA-N . PDC_01229 Tripeptide 59 - Methotrexate conjugate 1 Investigative . 1072.279 . C53H77N13O11 349.42 1071.58655 2.0272 77 8 18 32 "InChI=1S/C53H77N13O11/c1-52(2,3)44(63-42(69)22-20-40(54)67)49(72)58-24-12-26-75-28-30-76-29-27-74-25-11-23-57-48(71)39(31-34-13-9-8-10-14-34)61-41(68)21-19-38(50(73)77-53(4,5)6)62-47(70)35-15-17-37(18-16-35)66(7)33-36-32-59-46-43(60-36)45(55)64-51(56)65-46/h8-10,13-18,32,38-39,44H,11-12,19-31,33H2,1-7H3,(H2,54,67)(H,57,71)(H,58,72)(H,61,68)(H,62,70)(H,63,69)(H4,55,56,59,64,65)/t38-,39-,44+/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)CCC(N)=O)C(C)(C)C)C(=O)OC(C)(C)C)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCC(N)=O)C(C)(C)C)C(=O)OC(C)(C)C)cc1 HMFFKCCARZDWKU-WVSZGQIDSA-N . PDC_01230 Tripeptide 59 - Methotrexate conjugate 2 Investigative . 1072.279 . C53H77N13O11 349.42 1071.58655 2.0272 77 8 18 32 "InChI=1S/C53H77N13O11/c1-52(2,3)44(63-41(68)21-20-40(54)67)50(73)58-24-12-26-75-28-30-76-29-27-74-25-11-23-57-48(71)39(31-34-13-9-8-10-14-34)62-49(72)38(19-22-42(69)77-53(4,5)6)61-47(70)35-15-17-37(18-16-35)66(7)33-36-32-59-46-43(60-36)45(55)64-51(56)65-46/h8-10,13-18,32,38-39,44H,11-12,19-31,33H2,1-7H3,(H2,54,67)(H,57,71)(H,58,73)(H,61,70)(H,62,72)(H,63,68)(H4,55,56,59,64,65)/t38-,39-,44+/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)CCC(N)=O)C(C)(C)C)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCC(N)=O)C(C)(C)C)cc1 DQAAQMIIXNWKIY-WVSZGQIDSA-N . PDC_01232 Tetrapeptide 15 - Methotrexate conjugate Investigative . 1219.456 . C62H86N14O12 378.52 1218.654964 2.7547 88 9 19 36 "InChI=1S/C62H86N14O12/c1-61(2,3)52(73-49(78)26-25-48(63)77)59(84)67-29-15-31-86-33-35-87-34-32-85-30-14-28-66-56(81)46(36-40-16-10-8-11-17-40)71-58(83)47(37-41-18-12-9-13-19-41)72-57(82)45(24-27-50(79)88-62(4,5)6)70-55(80)42-20-22-44(23-21-42)76(7)39-43-38-68-54-51(69-43)53(64)74-60(65)75-54/h8-13,16-23,38,45-47,52H,14-15,24-37,39H2,1-7H3,(H2,63,77)(H,66,81)(H,67,84)(H,70,80)(H,71,83)(H,72,82)(H,73,78)(H4,64,65,68,74,75)/t45-,46-,47-,52+/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)CCC(N)=O)C(C)(C)C)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCC(N)=O)C(C)(C)C)cc1 WCBBJAJIJNONJL-BRSFNYMHSA-N . PDC_01233 Tetrapeptide 16 - Methotrexate conjugate Investigative . 1333.56 . C66H92N16O14 450.71 1332.697892 1.1149 96 11 21 40 "InChI=1S/C66H92N16O14/c1-65(2,3)55(79-53(86)27-25-50(67)83)62(91)72-29-15-31-94-33-35-95-34-32-93-30-14-28-71-59(88)47(36-41-16-10-8-11-17-41)77-60(89)48(37-42-18-12-9-13-19-42)78-61(90)49(38-51(68)84)75-52(85)26-24-46(63(92)96-66(4,5)6)76-58(87)43-20-22-45(23-21-43)82(7)40-44-39-73-57-54(74-44)56(69)80-64(70)81-57/h8-13,16-23,39,46-49,55H,14-15,24-38,40H2,1-7H3,(H2,67,83)(H2,68,84)(H,71,88)(H,72,91)(H,75,85)(H,76,87)(H,77,89)(H,78,90)(H,79,86)(H4,69,70,73,80,81)/t46-,47-,48-,49-,55+/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)CCC(N)=O)C(C)(C)C)C(=O)OC(C)(C)C)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCC(N)=O)C(C)(C)C)C(=O)OC(C)(C)C)cc1 XVYMPDWHSWNFCP-CVXMWHPVSA-N . PDC_01234 Tetrapeptide 17 - Methotrexate conjugate Investigative . 1333.56 . C66H92N16O14 450.71 1332.697892 1.1149 96 11 21 40 "InChI=1S/C66H92N16O14/c1-65(2,3)55(79-52(85)26-25-50(67)83)63(92)72-29-15-31-94-33-35-95-34-32-93-30-14-28-71-59(88)47(36-41-16-10-8-11-17-41)76-61(90)48(37-42-18-12-9-13-19-42)77-62(91)49(38-51(68)84)78-60(89)46(24-27-53(86)96-66(4,5)6)75-58(87)43-20-22-45(23-21-43)82(7)40-44-39-73-57-54(74-44)56(69)80-64(70)81-57/h8-13,16-23,39,46-49,55H,14-15,24-38,40H2,1-7H3,(H2,67,83)(H2,68,84)(H,71,88)(H,72,92)(H,75,87)(H,76,90)(H,77,91)(H,78,89)(H,79,85)(H4,69,70,73,80,81)/t46-,47-,48-,49-,55+/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)CCC(N)=O)C(C)(C)C)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCC(N)=O)C(C)(C)C)cc1 XROSXBDMODGIDO-CVXMWHPVSA-N . PDC_01235 Tetrapeptide 18 - Methotrexate conjugate Investigative . 1299.543 . C63H94N16O14 436.72 1298.713542 0.7905 93 11 21 40 "InChI=1S/C63H94N16O14/c1-39(2)33-45(57(86)71-36-50(83)67-25-13-27-90-29-31-92-32-30-91-28-14-26-68-59(88)53(62(3,4)5)76-49(82)24-22-47(64)80)75-58(87)46(34-40-15-11-10-12-16-40)73-51(84)37-69-48(81)23-21-44(60(89)93-63(6,7)8)74-56(85)41-17-19-43(20-18-41)79(9)38-42-35-70-55-52(72-42)54(65)77-61(66)78-55/h10-12,15-20,35,39,44-46,53H,13-14,21-34,36-38H2,1-9H3,(H2,64,80)(H,67,83)(H,68,88)(H,69,81)(H,71,86)(H,73,84)(H,74,85)(H,75,87)(H,76,82)(H4,65,66,70,77,78)/t44-,45-,46-,53+/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC(C)(C)C)C(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)CCC(N)=O)C(C)(C)C CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC(C)(C)C)C(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCC(N)=O)C(C)(C)C BOZKCSQVBMZLSY-GMDFRNMISA-N . PDC_01236 Pentapeptide 12 - Methotrexate conjugate Investigative . 1299.543 . C63H94N16O14 436.72 1298.713542 0.7905 93 11 21 40 "InChI=1S/C63H94N16O14/c1-39(2)33-45(58(87)70-36-49(82)67-25-13-27-90-29-31-92-32-30-91-28-14-26-68-60(89)53(62(3,4)5)76-48(81)23-22-47(64)80)75-59(88)46(34-40-15-11-10-12-16-40)73-50(83)37-71-57(86)44(21-24-51(84)93-63(6,7)8)74-56(85)41-17-19-43(20-18-41)79(9)38-42-35-69-55-52(72-42)54(65)77-61(66)78-55/h10-12,15-20,35,39,44-46,53H,13-14,21-34,36-38H2,1-9H3,(H2,64,80)(H,67,82)(H,68,89)(H,70,87)(H,71,86)(H,73,83)(H,74,85)(H,75,88)(H,76,81)(H4,65,66,69,77,78)/t44-,45-,46-,53+/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)CCC(N)=O)C(C)(C)C CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCC(N)=O)C(C)(C)C IUYMMBGBIYDUKX-GMDFRNMISA-N . PDC_01237 Polyarginine 5 - Deacetylvinblastine conjugate Investigative . 2190.651 . C102H160N38O17 951.92 2189.282366 -7.1523 157 31 27 58 "InChI=1S/C102H160N38O17/c1-6-98(154)50-55-51-101(89(153)157-5,75-59(33-45-139(53-55)54-98)58-22-9-11-24-63(58)128-75)61-48-60-73(49-74(61)156-4)138(3)86-100(60)35-46-140-44-20-34-99(7-2,85(100)140)87(151)102(86,155)88(152)137-72(47-56-52-127-62-23-10-8-21-57(56)62)83(148)135-69(30-17-41-124-95(113)114)81(146)133-67(28-15-39-122-93(109)110)79(144)131-65(26-13-37-120-91(105)106)77(142)129-64(25-12-36-119-90(103)104)76(141)130-66(27-14-38-121-92(107)108)78(143)132-68(29-16-40-123-94(111)112)80(145)134-70(31-18-42-125-96(115)116)82(147)136-71(84(149)150)32-19-43-126-97(117)118/h8-11,20-24,34,48-49,52,55,64-72,85-87,127-128,151,154-155H,6-7,12-19,25-33,35-47,50-51,53-54H2,1-5H3,(H,129,142)(H,130,141)(H,131,144)(H,132,143)(H,133,146)(H,134,145)(H,135,148)(H,136,147)(H,137,152)(H,149,150)(H4,103,104,119)(H4,105,106,120)(H4,107,108,121)(H4,109,110,122)(H4,111,112,123)(H4,113,114,124)(H4,115,116,125)(H4,117,118,126)/t55-,64-,65-,66-,67-,68-,69-,70-,71-,72+,85-,86+,87+,98-,99+,100+,101-,102-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NC(Cc5c[nH]c6ccccc56)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1 YCIGAVLAWOEGPB-CROVNNQXSA-N . PDC_01239 Polyarginine 6 - Deacetylvinblastine conjugate 1 Investigative . 1878.273 . C90H136N30O15 764.92 1877.080144 -4.2291 135 25 23 46 "InChI=1S/C90H136N30O15/c1-6-86(132)44-49-45-89(79(131)135-5,67-53(29-39-119(47-49)48-86)52-20-9-11-22-57(52)110-67)55-42-54-65(43-66(55)134-4)118(3)76-88(54)31-40-120-38-18-30-87(7-2,75(88)120)77(129)90(76,133)78(130)117-64(41-50-46-109-56-21-10-8-19-51(50)56)73(126)115-61(26-15-35-106-83(97)98)71(124)113-59(24-13-33-104-81(93)94)69(122)111-58(23-12-32-103-80(91)92)68(121)112-60(25-14-34-105-82(95)96)70(123)114-62(27-16-36-107-84(99)100)72(125)116-63(74(127)128)28-17-37-108-85(101)102/h8-11,18-22,30,42-43,46,49,58-64,75-77,109-110,129,132-133H,6-7,12-17,23-29,31-41,44-45,47-48H2,1-5H3,(H,111,122)(H,112,121)(H,113,124)(H,114,123)(H,115,126)(H,116,125)(H,117,130)(H,127,128)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)/t49-,58-,59-,60-,61-,62-,63-,64+,75-,76+,77+,86-,87+,88+,89-,90-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NC(Cc5c[nH]c6ccccc56)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1 LADUUHVZSAUJJT-YRCCIPMSSA-N . PDC_01240 Polyarginine 6 - Deacetylvinblastine conjugate 2 Investigative . 1878.273 . C90H136N30O15 764.92 1877.080144 -4.2291 135 25 23 46 "InChI=1S/C90H136N30O15/c1-6-86(132)44-49-45-89(79(131)135-5,67-53(29-39-119(47-49)48-86)52-20-9-11-22-57(52)110-67)55-42-54-65(43-66(55)134-4)118(3)76-88(54)31-40-120-38-18-30-87(7-2,75(88)120)77(129)90(76,133)78(130)117-64(41-50-46-109-56-21-10-8-19-51(50)56)73(126)115-61(26-15-35-106-83(97)98)71(124)113-59(24-13-33-104-81(93)94)69(122)111-58(23-12-32-103-80(91)92)68(121)112-60(25-14-34-105-82(95)96)70(123)114-62(27-16-36-107-84(99)100)72(125)116-63(74(127)128)28-17-37-108-85(101)102/h8-11,18-22,30,42-43,46,49,58-64,75-77,109-110,129,132-133H,6-7,12-17,23-29,31-41,44-45,47-48H2,1-5H3,(H,111,122)(H,112,121)(H,113,124)(H,114,123)(H,115,126)(H,116,125)(H,117,130)(H,127,128)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)/t49-,58-,59-,60-,61-,62-,63-,64-,75-,76+,77+,86-,87+,88+,89-,90-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NC(Cc5c[nH]c6ccccc56)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1 LADUUHVZSAUJJT-XXQNIXQLSA-N . PDC_01241 Polyarginine 7 - Deacetylvinblastine conjugate 3 Investigative . 1565.895 . C78H112N22O13 577.92 1564.877922 -1.3059 113 19 19 34 "InChI=1S/C78H112N22O13/c1-6-74(110)38-43-39-77(69(109)113-5,59-47(25-33-99(41-43)42-74)46-18-9-11-20-51(46)92-59)49-36-48-57(37-58(49)112-4)98(3)66-76(48)27-34-100-32-16-26-75(7-2,65(76)100)67(107)78(66,111)68(108)97-56(35-44-40-91-50-19-10-8-17-45(44)50)63(104)95-53(22-13-29-88-71(81)82)61(102)93-52(21-12-28-87-70(79)80)60(101)94-54(23-14-30-89-72(83)84)62(103)96-55(64(105)106)24-15-31-90-73(85)86/h8-11,16-20,26,36-37,40,43,52-56,65-67,91-92,107,110-111H,6-7,12-15,21-25,27-35,38-39,41-42H2,1-5H3,(H,93,102)(H,94,101)(H,95,104)(H,96,103)(H,97,108)(H,105,106)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t43-,52-,53-,54-,55-,56+,65-,66+,67+,74-,75+,76+,77-,78-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NC(Cc5c[nH]c6ccccc56)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1 JGZUBNNBAOFEJI-NGNXDNOKSA-N . PDC_01242 Polyarginine 7 - Deacetylvinblastine conjugate 4 Investigative . 1565.895 . C78H112N22O13 577.92 1564.877922 -1.3059 113 19 19 34 "InChI=1S/C78H112N22O13/c1-6-74(110)38-43-39-77(69(109)113-5,59-47(25-33-99(41-43)42-74)46-18-9-11-20-51(46)92-59)49-36-48-57(37-58(49)112-4)98(3)66-76(48)27-34-100-32-16-26-75(7-2,65(76)100)67(107)78(66,111)68(108)97-56(35-44-40-91-50-19-10-8-17-45(44)50)63(104)95-53(22-13-29-88-71(81)82)61(102)93-52(21-12-28-87-70(79)80)60(101)94-54(23-14-30-89-72(83)84)62(103)96-55(64(105)106)24-15-31-90-73(85)86/h8-11,16-20,26,36-37,40,43,52-56,65-67,91-92,107,110-111H,6-7,12-15,21-25,27-35,38-39,41-42H2,1-5H3,(H,93,102)(H,94,101)(H,95,104)(H,96,103)(H,97,108)(H,105,106)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t43-,52-,53-,54-,55-,56-,65-,66+,67+,74-,75+,76+,77-,78-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NC(Cc5c[nH]c6ccccc56)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1 JGZUBNNBAOFEJI-OBZKBKMZSA-N . PDC_01243 Tetrapeptide 19 - Doxorubicin conjugate Investigative . 739.775 . C37H45N3O13 255.48 739.2952385 0.1331 53 7 14 9 "InChI=1S/C37H45N3O13/c1-15(2)29(38)36(49)40-10-6-8-20(40)35(48)39-19-11-24(52-16(3)30(19)43)53-22-13-37(50,23(42)14-41)12-18-26(22)34(47)28-27(32(18)45)31(44)17-7-5-9-21(51-4)25(17)33(28)46/h5,7,9,15-16,19-20,22,24,29-30,41,43,45,47,50H,6,8,10-14,38H2,1-4H3,(H,39,48)/t16-,19-,20-,22-,24-,29-,30+,37-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C2CCCN2C(=O)C(N)C(C)C)C(O)C(C)O1 IRQNBIOQROSEKG-PPJYNVGHSA-N . PDC_01244 Dipeptide 24 - Doxorubicin conjugate Investigative . 962.018 . C52H55N3O15 267.79 961.3633181 3.7131 70 7 15 12 "InChI=1S/C52H55N3O15/c1-24(2)43(54-51(65)68-23-32-28-13-7-5-11-26(28)27-12-6-8-14-29(27)32)50(64)55-18-10-16-34(55)49(63)53-33-19-38(69-25(3)44(33)58)70-36-21-52(66,37(57)22-56)20-31-40(36)48(62)42-41(46(31)60)45(59)30-15-9-17-35(67-4)39(30)47(42)61/h5-9,11-15,17,24-25,32-34,36,38,43-44,56,58,60,62,66H,10,16,18-23H2,1-4H3,(H,53,63)(H,54,65)/t25-,33-,34-,36-,38-,43-,44+,52-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C2CCCN2C(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)C(O)C(C)O1 LYVKBYBWMNQDPI-GIZCJOENSA-N . PDC_01245 "Tetrapeptide 20 - 4-amino-1-[3,5-bis-O-[(1,1-dimethylethyl)dimethylsilyl]-β-D-arabinofuranosyl]-2(1H)-Pyrimidinone conjugate" Investigative . 1086.49 . C56H83N7O11Si2 219.96 1085.56891 7.5384 76 4 13 17 "InChI=1S/C56H83N7O11Si2/c1-33(2)44(59-49(66)41-26-20-29-62(41)51(68)45(34(3)4)60-54(70)71-31-39-37-23-17-15-21-35(37)36-22-16-18-24-38(36)39)50(67)61-28-19-25-40(61)48(65)57-43-27-30-63(53(69)58-43)52-46(64)47(74-76(13,14)56(8,9)10)42(73-52)32-72-75(11,12)55(5,6)7/h15-18,21-24,27,30,33-34,39-42,44-47,52,64H,19-20,25-26,28-29,31-32H2,1-14H3,(H,59,66)(H,60,70)(H,57,58,65,69)/t40-,41-,42+,44-,45-,46-,47+,52+/m0/s1" CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n1)C(C)C CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccn(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)c(=O)n1)C(C)C ONSFOJFJBZLFBQ-JGPKACAISA-N . PDC_01246 Tetrapeptide 20 - Cytarabine conjugate Investigative . . . . . . . . . . . . . . . . PDC_01249 Dipeptide 25 - Cytarabine conjugate Investigative . . . . . . . . . . . . . . . . PDC_01250 Tetrapeptide 20 - Vidarabine conjugate 1 Investigative . 659.745 . C30H45N9O8 238.36 659.3391094 -1.5176 47 6 13 10 "InChI=1S/C30H45N9O8/c1-14(2)19(31)28(45)37-9-5-7-16(37)26(43)35-20(15(3)4)29(46)38-10-6-8-17(38)27(44)36-24-21-25(33-12-32-24)39(13-34-21)30-23(42)22(41)18(11-40)47-30/h12-20,22-23,30,40-42H,5-11,31H2,1-4H3,(H,35,43)(H,32,33,36,44)/t16-,17-,18+,19-,20-,22+,23-,30+/m0/s1" CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)C CC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O)C(C)C OFHVATAONDWZBR-LDOMKLKSSA-N . PDC_01251 Tetrapeptide 20 - Vidarabine conjugate 2 Investigative . 793.879 . C38H51N9O10 250.67 793.3758888 0.4501 57 6 14 13 "InChI=1S/C38H51N9O10/c1-20(2)26(42-33(51)23-12-8-14-45(23)36(54)27(21(3)4)43-38(55)56-17-22-10-6-5-7-11-22)35(53)46-15-9-13-24(46)34(52)44-31-28-32(40-18-39-31)47(19-41-28)37-30(50)29(49)25(16-48)57-37/h5-7,10-11,18-21,23-27,29-30,37,48-50H,8-9,12-17H2,1-4H3,(H,42,51)(H,43,55)(H,39,40,44,52)/t23-,24-,25+,26-,27-,29+,30-,37+/m0/s1" CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)C CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O)C(C)C RTLYJQRHOFPHPM-BYXROJAKSA-N . PDC_01252 "Tetrapeptide 20 - 9-[3,5-Bis-O-[(1,1-dimethylethyl)dimethylsilyl]-β-D-arabinofuranosyl]-9H-purin-6-amine conjugate" Investigative . 1022.407 . C50H79N9O10Si2 228.67 1021.548843 6.5091 71 4 14 17 "InChI=1S/C50H79N9O10Si2/c1-30(2)36(54-43(61)33-22-18-24-57(33)46(64)37(31(3)4)55-48(65)66-26-32-20-16-15-17-21-32)45(63)58-25-19-23-34(58)44(62)56-41-38-42(52-28-51-41)59(29-53-38)47-39(60)40(69-71(13,14)50(8,9)10)35(68-47)27-67-70(11,12)49(5,6)7/h15-17,20-21,28-31,33-37,39-40,47,60H,18-19,22-27H2,1-14H3,(H,54,61)(H,55,65)(H,51,52,56,62)/t33-,34-,35+,36-,37-,39-,40+,47+/m0/s1" CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(C)C CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)Nc1ncnc2c1ncn2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)C RCKANCCPCVHTOQ-RJCRCVQUSA-N . PDC_01253 "Dipeptide 17 - 9-(2,3,5-Tri-O-acetyl-β-D-arabinofuranosyl)-9H-purin-6-amine conjugate" Investigative . 811.849 . C41H45N7O11 219.47 811.3177053 3.643 59 2 15 12 "InChI=1S/C41H45N7O11/c1-21(2)32(45-41(54)56-17-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29)39(53)47-16-10-15-30(47)38(52)46-36-33-37(43-19-42-36)48(20-44-33)40-35(58-24(5)51)34(57-23(4)50)31(59-40)18-55-22(3)49/h6-9,11-14,19-21,29-32,34-35,40H,10,15-18H2,1-5H3,(H,45,54)(H,42,43,46,52)/t30-,31+,32-,34+,35-,40+/m0/s1" CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O CC(=O)OCC1OC(n2cnc3c(NC(=O)C4CCCN4C(=O)C(NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)ncnc32)C(OC(C)=O)C1OC(C)=O SHNPTJVEBXGHLA-KHOYSZQISA-N . PDC_01254 "Tetrapeptide 21 - 4-amino-1-[3,5-bis-O-[(1,1-dimethylethyl)dimethylsilyl]-β-D-arabinofuranosyl]-2(1H)-Pyrimidinone conjugate" Investigative . 1060.452 . C54H81N7O11Si2 228.75 1059.553259 7.0521 74 5 13 18 "InChI=1S/C54H81N7O11Si2/c1-31(2)42(59-52(68)69-29-38-36-23-18-16-21-34(36)35-22-17-19-24-37(35)38)48(65)55-33(5)46(63)58-43(32(3)4)49(66)60-27-20-25-39(60)47(64)56-41-26-28-61(51(67)57-41)50-44(62)45(72-74(14,15)54(9,10)11)40(71-50)30-70-73(12,13)53(6,7)8/h16-19,21-24,26,28,31-33,38-40,42-45,50,62H,20,25,27,29-30H2,1-15H3,(H,55,65)(H,58,63)(H,59,68)(H,56,57,64,67)/t33-,39-,40+,42-,43-,44-,45+,50+/m0/s1" CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n1)C(C)C CC(NC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccn(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)c(=O)n1)C(C)C NTTDDFRHJKSCSN-BEHIMZSRSA-N . PDC_01255 "Tetrapeptide 20 - 1,7-Dioxa-2-thiaspiro[4.4]nonane, 2(1H)-pyrimidinone deriv. conjugate 1" Investigative . 981.376 . C44H76N8O11SSi2 256.81 980.4892793 3.80482 66 4 15 14 "InChI=1S/C44H76N8O11SSi2/c1-25(2)32(46)38(55)50-20-16-18-28(50)36(53)47-33(26(3)4)39(56)51-21-17-19-29(51)37(54)48-35-27(5)22-52(41(57)49-35)40-34(62-66(14,15)43(9,10)11)44(30(45)24-64(58,59)63-44)31(61-40)23-60-65(12,13)42(6,7)8/h22,24-26,28-29,31-34,40H,16-21,23,45-46H2,1-15H3,(H,47,53)(H,48,49,54,57)/t28-,29-,31+,32-,33-,34-,40+,44+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)nc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(C)C Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)nc1NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(C)C OCHYAQSOVGSHCG-GSRBYYPESA-N . PDC_01256 "Tetrapeptide 20 - 1,7-Dioxa-2-thiaspiro[4.4]nonane, 2(1H)-pyrimidinone deriv. conjugate 2" Investigative . 1115.51 . C52H82N8O13SSi2 269.12 1114.526059 5.77252 76 4 16 17 "InChI=1S/C52H82N8O13SSi2/c1-31(2)39(54-43(61)35-23-19-25-58(35)46(64)40(32(3)4)55-49(66)69-28-34-21-17-16-18-22-34)45(63)59-26-20-24-36(59)44(62)56-42-33(5)27-60(48(65)57-42)47-41(72-76(14,15)51(9,10)11)52(37(53)30-74(67,68)73-52)38(71-47)29-70-75(12,13)50(6,7)8/h16-18,21-22,27,30-32,35-36,38-41,47H,19-20,23-26,28-29,53H2,1-15H3,(H,54,61)(H,55,66)(H,56,57,62,65)/t35-,36-,38+,39-,40-,41-,47+,52+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)nc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)nc1NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(C)C WLUDCCGJQKPLEN-XELQACTASA-N . PDC_01257 Dipeptide 26 - Cytarabine conjugate Investigative . 547.565 . C25H33N5O9 201.34 547.2278276 -0.751 39 6 11 10 "InChI=1S/C25H33N5O9/c1-13(2)18(29-25(37)38-12-15-7-5-4-6-8-15)22(35)26-14(3)21(34)27-17-9-10-30(24(36)28-17)23-20(33)19(32)16(11-31)39-23/h4-10,13-14,16,18-20,23,31-33H,11-12H2,1-3H3,(H,26,35)(H,29,37)(H,27,28,34,36)/t14-,16+,18-,19+,20-,23+/m0/s1" CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1 VTIJXEFNCMKFMC-YIMXOKLUSA-N . PDC_01258 "Dipeptide 17 - 1,7-Dioxa-2-thiaspiro[4.4]nonane, 2(1H)-pyrimidinone deriv. conjugate" Investigative . 919.26 . C42H66N6O11SSi2 219.71 918.404881 5.64072 62 3 14 13 "InChI=1S/C42H66N6O11SSi2/c1-26(2)32(44-39(52)55-23-28-18-15-14-16-19-28)36(50)47-21-17-20-29(47)35(49)45-34-27(3)22-48(38(51)46-34)37-33(58-62(12,13)41(7,8)9)42(30(43)25-60(53,54)59-42)31(57-37)24-56-61(10,11)40(4,5)6/h14-16,18-19,22,25-26,29,31-33,37H,17,20-21,23-24,43H2,1-13H3,(H,44,52)(H,45,46,49,51)/t29-,31+,32-,33-,37+,42+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)nc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)nc1NC(=O)C1CCCN1C(=O)C(NC(=O)OCc1ccccc1)C(C)C RLMHZFWZDOQIKT-MJSVRXMYSA-N . PDC_01259 Tetrapeptide 22 - Kanamycin A derivative conjugate Investigative . 2912.233 . C140H199N21O46 901.85 2910.387808 6.2819 207 25 54 42 "InChI=1S/C140H199N21O46/c1-131(2,3)198-120(178)142-59-90-98(164)102(168)104(170)118(190-90)196-110-82(149-125(183)202-135(13,14)15)56-80(147-123(181)200-133(7,8)9)108(106(110)172)194-116-100(166)94(152-127(185)204-137(19,20)21)96(162)92(192-116)65-158-63-71(154-156-158)54-86(114(176)144-84(112(174)141-58-68-42-32-31-33-43-68)52-69-61-160(129(187)206-139(25,26)27)88-50-40-38-44-73(69)88)146-115(177)87(145-113(175)85(53-70-62-161(130(188)207-140(28,29)30)89-51-41-39-45-74(70)89)151-122(180)189-67-79-77-48-36-34-46-75(77)76-47-35-37-49-78(76)79)55-72-64-159(157-155-72)66-93-97(163)95(153-128(186)205-138(22,23)24)101(167)117(193-93)195-109-81(148-124(182)201-134(10,11)12)57-83(150-126(184)203-136(16,17)18)111(107(109)173)197-119-105(171)103(169)99(165)91(191-119)60-143-121(179)199-132(4,5)6/h31-51,61-64,79-87,90-111,116-119,162-173H,52-60,65-67H2,1-30H3,(H,141,174)(H,142,178)(H,143,179)(H,144,176)(H,145,175)(H,146,177)(H,147,181)(H,148,182)(H,149,183)(H,150,184)(H,151,180)(H,152,185)(H,153,186)/t80-,81-,82+,83+,84+,85+,86+,87+,90-,91-,92-,93-,94+,95+,96-,97-,98-,99-,100-,101-,102+,103+,104-,105-,106-,107-,108+,109+,110-,111-,116-,117-,118-,119-/m1/s1" CC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](Cn4cc(C[C@H](NC(=O)[C@H](Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)N[C@@H](Cc5cn(C[C@H]6O[C@H](O[C@@H]7[C@@H](O)[C@H](O[C@H]8O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](NC(=O)OC(C)(C)C)C[C@H]7NC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]6O)nn5)C(=O)N[C@@H](Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)C(=O)NCc5ccccc5)nn4)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]3O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(Cn4cc(CC(NC(=O)C(Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)NC(Cc5cn(CC6OC(OC7C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC8OC(CNC(=O)OC(C)(C)C)C(O)C(O)C8O)C7O)C(O)C(NC(=O)OC(C)(C)C)C6O)nn5)C(=O)NC(Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)C(=O)NCc5ccccc5)nn4)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(O)C(O)C1O LMUMCBVXZUBGQJ-CXLTXAHCSA-N . PDC_01260 Tripeptide 60 - Kanamycin A derivative conjugate Investigative . 1620.816 . C81H109N11O24 470.09 1619.764693 5.5036 116 13 28 23 "InChI=1S/C81H109N11O24/c1-77(2,3)112-71(101)83-37-56-60(94)62(96)63(97)70(108-56)111-66-52(86-74(104)114-79(7,8)9)35-51(85-73(103)113-78(4,5)6)65(64(66)98)110-69-61(95)58(88-75(105)115-80(10,11)12)59(93)57(109-69)40-91-39-44(89-90-91)34-54(87-72(102)107-41-50-48-30-21-19-28-46(48)47-29-20-22-31-49(47)50)68(100)84-53(67(99)82-36-42-25-17-16-18-26-42)33-43-38-92(76(106)116-81(13,14)15)55-32-24-23-27-45(43)55/h16-32,38-39,50-54,56-66,69-70,93-98H,33-37,40-41H2,1-15H3,(H,82,99)(H,83,101)(H,84,100)(H,85,103)(H,86,104)(H,87,102)(H,88,105)/t51-,52+,53+,54+,56-,57-,58+,59-,60-,61-,62+,63-,64-,65+,66-,69-,70-/m1/s1" CC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](Cn4cc(C[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)N[C@@H](Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)C(=O)NCc5ccccc5)nn4)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]3O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(Cn4cc(CC(NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)NC(Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)C(=O)NCc5ccccc5)nn4)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(O)C(O)C1O MHOQOFMUDFQPQV-LKIUWGAUSA-N . PDC_01261 Tripeptide 61 - Kanamycin A derivative conjugate 1 Investigative . 1457.637 . C69H104N10O24 465.16 1456.722494 2.3205 103 13 27 22 "InChI=1S/C69H104N10O24/c1-33(2)46(57(88)70-29-45(80)99-65(3,4)5)75-56(87)42(74-61(90)94-32-39-37-24-20-18-22-35(37)36-23-19-21-25-38(36)39)26-34-30-79(78-77-34)31-44-48(81)47(76-64(93)103-69(15,16)17)50(83)58(96-44)97-54-40(72-62(91)101-67(9,10)11)27-41(73-63(92)102-68(12,13)14)55(53(54)86)98-59-52(85)51(84)49(82)43(95-59)28-71-60(89)100-66(6,7)8/h18-25,30,33,39-44,46-55,58-59,81-86H,26-29,31-32H2,1-17H3,(H,70,88)(H,71,89)(H,72,91)(H,73,92)(H,74,90)(H,75,87)(H,76,93)/t40-,41+,42+,43-,44-,46+,47+,48-,49-,50-,51+,52-,53-,54+,55-,58-,59-/m1/s1" CC(C)[C@H](NC(=O)[C@H](Cc1cn(C[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](NC(=O)OC(C)(C)C)C[C@H]3NC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]2O)nn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(C)(C)C CC(C)C(NC(=O)C(Cc1cn(CC2OC(OC3C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC4OC(CNC(=O)OC(C)(C)C)C(O)C(O)C4O)C3O)C(O)C(NC(=O)OC(C)(C)C)C2O)nn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(C)(C)C MBCKBYVLMNDDNN-PYISMKNVSA-N . PDC_01262 Tripeptide 62 - Neomycin B derivative conjugate Investigative . 1565.775 . C69H120N12O28 547.97 1564.833501 0.2686 109 15 32 24 "InChI=1S/C69H120N12O28/c1-31(2)40(53(90)71-28-39(82)103-63(3,4)5)76-52(89)33(70)24-32-29-81(80-79-32)30-38-50(101-55-42(78-62(96)109-69(21,22)23)47(87)45(85)37(98-55)27-73-58(92)105-65(9,10)11)48(88)56(99-38)102-51-43(83)34(74-59(93)106-66(12,13)14)25-35(75-60(94)107-67(15,16)17)49(51)100-54-41(77-61(95)108-68(18,19)20)46(86)44(84)36(97-54)26-72-57(91)104-64(6,7)8/h29,31,33-38,40-51,54-56,83-88H,24-28,30,70H2,1-23H3,(H,71,90)(H,72,91)(H,73,92)(H,74,93)(H,75,94)(H,76,89)(H,77,95)(H,78,96)/t33-,34+,35-,36+,37-,38+,40-,41+,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,54+,55+,56-/m0/s1" CC(C)[C@H](NC(=O)[C@@H](N)Cc1cn(C[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]3O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3NC(=O)OC(C)(C)C)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]2NC(=O)OC(C)(C)C)nn1)C(=O)NCC(=O)OC(C)(C)C CC(C)C(NC(=O)C(N)Cc1cn(CC2OC(OC3C(O)C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C(O)C2OC2OC(CNC(=O)OC(C)(C)C)C(O)C(O)C2NC(=O)OC(C)(C)C)nn1)C(=O)NCC(=O)OC(C)(C)C IZWMVAGSMMPNBY-PVGRYFPFSA-N . PDC_01263 Tripeptide 63 - Kanamycin A derivative conjugate Investigative . 1235.394 . C54H94N10O22 452.85 1234.654415 -1.2595 86 13 26 19 "InChI=1S/C54H94N10O22/c1-24(2)32(55)43(73)58-28(42(72)56-21-31(65)82-50(3,4)5)18-25-22-64(63-62-25)23-30-34(66)33(61-49(77)86-54(15,16)17)36(68)44(79-30)80-40-26(59-47(75)84-52(9,10)11)19-27(60-48(76)85-53(12,13)14)41(39(40)71)81-45-38(70)37(69)35(67)29(78-45)20-57-46(74)83-51(6,7)8/h22,24,26-30,32-41,44-45,66-71H,18-21,23,55H2,1-17H3,(H,56,72)(H,57,74)(H,58,73)(H,59,75)(H,60,76)(H,61,77)/t26-,27+,28+,29-,30-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,44-,45-/m1/s1" CC(C)[C@H](N)C(=O)N[C@@H](Cc1cn(C[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](NC(=O)OC(C)(C)C)C[C@H]3NC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]2O)nn1)C(=O)NCC(=O)OC(C)(C)C CC(C)C(N)C(=O)NC(Cc1cn(CC2OC(OC3C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC4OC(CNC(=O)OC(C)(C)C)C(O)C(O)C4O)C3O)C(O)C(NC(=O)OC(C)(C)C)C2O)nn1)C(=O)NCC(=O)OC(C)(C)C WSPNZNWVTASAGI-LNZLDOKNSA-N . PDC_01264 Tripeptide 64 - Kanamycin A derivative conjugate Investigative . 2089.331 . C100H141N19O30 657.41 2088.009174 7.7698 149 18 34 23 "InChI=1S/C100H141N19O30/c1-93(2,3)142-85(129)109-80(110-86(130)143-94(4,5)6)103-47-65-69(121)71(123)72(124)79(138-65)141-75-62(106-82(113-89(133)146-97(13,14)15)114-90(134)147-98(16,17)18)44-61(105-81(111-87(131)144-95(7,8)9)112-88(132)145-96(10,11)12)74(73(75)125)140-78-70(122)67(108-83(115-91(135)148-99(19,20)21)116-92(136)149-100(22,23)24)68(120)66(139-78)49-119-48-53(117-118-119)43-64(107-84(128)137-50-59-57-39-30-28-37-55(57)56-38-29-31-40-58(56)59)77(127)104-63(76(126)102-45-51-34-26-25-27-35-51)42-52-46-101-60-41-33-32-36-54(52)60/h25-41,46,48,59,61-75,78-79,101,120-125H,42-45,47,49-50H2,1-24H3,(H,102,126)(H,104,127)(H,107,128)(H2,103,109,110,129,130)(H2,105,111,112,131,132)(H2,106,113,114,133,134)(H2,108,115,116,135,136)/t61-,62+,63+,64+,65-,66-,67+,68-,69-,70-,71+,72-,73-,74+,75-,78-,79-/m1/s1" CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C[C@H]2NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O[C@H](Cn2cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCc3ccccc3)nn2)[C@H]1O CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)NC1CC(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(OC2OC(Cn3cc(CC(NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NCc4ccccc4)nn3)C(O)C(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C2O)C(O)C1OC1OC(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(O)C(O)C1O JRCCMIYPTKCLMR-FUHPNPTPSA-N . PDC_01265 Tripeptide 64 - Neomycin B derivative conjugate Investigative . 2704.028 . C127H187N25O40 853.91 2702.336716 11.0593 192 22 46 28 "InChI=1S/C127H187N25O40/c1-116(2,3)181-104(162)138-97(139-105(163)182-117(4,5)6)130-59-78-84(154)86(156)81(136-101(146-112(170)189-124(25,26)27)147-113(171)190-125(28,29)30)94(175-78)178-89-75(134-100(144-110(168)187-122(19,20)21)145-111(169)188-123(22,23)24)56-74(133-99(142-108(166)185-120(13,14)15)143-109(167)186-121(16,17)18)83(153)91(89)180-96-88(158)90(179-95-82(137-102(148-114(172)191-126(31,32)33)149-115(173)192-127(34,35)36)87(157)85(155)79(176-95)60-131-98(140-106(164)183-118(7,8)9)141-107(165)184-119(10,11)12)80(177-96)62-152-61-66(150-151-152)55-77(135-103(161)174-63-72-70-51-42-40-49-68(70)69-50-41-43-52-71(69)72)93(160)132-76(92(159)129-57-64-46-38-37-39-47-64)54-65-58-128-73-53-45-44-48-67(65)73/h37-53,58,61,72,74-91,94-96,128,153-158H,54-57,59-60,62-63H2,1-36H3,(H,129,159)(H,132,160)(H,135,161)(H2,130,138,139,162,163)(H2,131,140,141,164,165)(H2,133,142,143,166,167)(H2,134,144,145,168,169)(H2,136,146,147,170,171)(H2,137,148,149,172,173)/t74-,75+,76+,77+,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,94-,95-,96+/m1/s1" CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](Cn4cc(C[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)NCc5ccccc5)nn4)[C@@H](O[C@H]4O[C@H](CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]3O)[C@@H](O)[C@H](NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C[C@@H]2NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O[C@H](CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)NC1CC(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(OC2OC(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(O)C(O)C2NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(OC2OC(Cn3cc(CC(NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NCc4ccccc4)nn3)C(OC3OC(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(O)C(O)C3N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C2O)C1O STCDZBZZLQHISM-DGIGEQHGSA-N . PDC_01266 Tetrapeptide 22 - Neomycin B derivative conjugate Investigative . 3572.995 . C170H251N25O58 1092.09 3570.745981 9.3381 253 29 66 52 "InChI=1S/C170H251N25O58/c1-157(2,3)240-142(212)172-71-104-116(198)120(202)110(184-151(221)248-165(25,26)27)136(228-104)234-126-96(181-149(219)246-163(19,20)21)68-94(179-147(217)244-161(13,14)15)114(196)130(126)238-140-124(206)128(236-138-112(186-153(223)250-167(31,32)33)122(204)118(200)106(230-138)73-174-144(214)242-159(7,8)9)108(232-140)79-192-77-85(188-190-192)66-100(134(210)176-98(132(208)171-70-82-54-44-43-45-55-82)64-83-75-194(155(225)252-169(37,38)39)102-62-52-50-56-87(83)102)178-135(211)101(177-133(209)99(65-84-76-195(156(226)253-170(40,41)42)103-63-53-51-57-88(84)103)183-146(216)227-81-93-91-60-48-46-58-89(91)90-59-47-49-61-92(90)93)67-86-78-193(191-189-86)80-109-129(237-139-113(187-154(224)251-168(34,35)36)123(205)119(201)107(231-139)74-175-145(215)243-160(10,11)12)125(207)141(233-109)239-131-115(197)95(180-148(218)245-162(16,17)18)69-97(182-150(220)247-164(22,23)24)127(131)235-137-111(185-152(222)249-166(28,29)30)121(203)117(199)105(229-137)72-173-143(213)241-158(4,5)6/h43-63,75-78,93-101,104-131,136-141,196-207H,64-74,79-81H2,1-42H3,(H,171,208)(H,172,212)(H,173,213)(H,174,214)(H,175,215)(H,176,210)(H,177,209)(H,178,211)(H,179,217)(H,180,218)(H,181,219)(H,182,220)(H,183,216)(H,184,221)(H,185,222)(H,186,223)(H,187,224)/t94-,95-,96+,97+,98+,99+,100+,101+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,136-,137-,138-,139-,140+,141+/m1/s1" CC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](Cn4cc(C[C@H](NC(=O)[C@H](Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)N[C@@H](Cc5cn(C[C@H]6O[C@@H](O[C@@H]7[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]7O[C@H]7O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]7NC(=O)OC(C)(C)C)[C@H](O)[C@@H]6O[C@H]6O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]6NC(=O)OC(C)(C)C)nn5)C(=O)N[C@@H](Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)C(=O)NCc5ccccc5)nn4)[C@@H](O[C@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4NC(=O)OC(C)(C)C)[C@H]3O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O CC(C)(C)OC(=O)NCC1OC(OC2C(Cn3cc(CC(NC(=O)C(Cc4cn(C(=O)OC(C)(C)C)c5ccccc45)NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)NC(Cc4cn(CC5OC(OC6C(O)C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C6OC6OC(CNC(=O)OC(C)(C)C)C(O)C(O)C6NC(=O)OC(C)(C)C)C(O)C5OC5OC(CNC(=O)OC(C)(C)C)C(O)C(O)C5NC(=O)OC(C)(C)C)nn4)C(=O)NC(Cc4cn(C(=O)OC(C)(C)C)c5ccccc45)C(=O)NCc4ccccc4)nn3)OC(OC3C(O)C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O VLHJHMPDUQLPLU-NVORAYENSA-N . PDC_01267 Tripeptide 61 - Kanamycin A derivative conjugate 2 Investigative . 1709.859 . C81H116N10O30 501.58 1708.785882 5.7453 121 7 33 28 "InChI=1S/C81H116N10O30/c1-39(2)58(69(100)82-35-57(98)117-77(9,10)11)87-68(99)54(86-73(102)106-38-51-49-30-26-24-28-47(49)48-29-25-27-31-50(48)51)32-46-36-91(90-89-46)37-56-62(107-40(3)92)59(88-76(105)121-81(21,22)23)64(109-42(5)94)70(114-56)115-60-52(84-74(103)119-79(15,16)17)33-53(85-75(104)120-80(18,19)20)61(65(60)110-43(6)95)116-71-67(112-45(8)97)66(111-44(7)96)63(108-41(4)93)55(113-71)34-83-72(101)118-78(12,13)14/h24-31,36,39,51-56,58-67,70-71H,32-35,37-38H2,1-23H3,(H,82,100)(H,83,101)(H,84,103)(H,85,104)(H,86,102)(H,87,99)(H,88,105)/t52-,53+,54+,55-,56-,58+,59+,60+,61-,62-,63-,64-,65-,66+,67-,70-,71-/m1/s1" CC(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H](Cn3cc(C[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)N[C@H](C(=O)NCC(=O)OC(C)(C)C)C(C)C)nn3)[C@@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@H]2OC(C)=O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@H]1O[C@H](CNC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O CC(=O)OC1C(Cn2cc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)NC(C(=O)NCC(=O)OC(C)(C)C)C(C)C)nn2)OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1NC(=O)OC(C)(C)C ZPGFLNMOCQLNBN-RBYOWQAISA-N . PDC_01268 Dipeptide 27 - Neomycin B derivative conjugate 1 Investigative . 1975.124 . C94H131N11O35 567.6 1973.880905 7.5343 140 8 38 32 "InChI=1S/C94H131N11O35/c1-47(106)123-69-60(98-85(117)137-91(13,14)15)39-61(99-86(118)138-92(16,17)18)70(132-79-67(101-87(119)139-93(19,20)21)74(126-50(4)109)71(124-48(2)107)63(129-79)40-96-82(114)135-89(7,8)9)76(69)134-81-77(128-52(6)111)73(133-80-68(102-88(120)140-94(22,23)24)75(127-51(5)110)72(125-49(3)108)64(130-80)41-97-83(115)136-90(10,11)12)65(131-81)44-105-43-54(103-104-105)38-62(78(113)95-42-66(112)121-45-53-32-26-25-27-33-53)100-84(116)122-46-59-57-36-30-28-34-55(57)56-35-29-31-37-58(56)59/h25-37,43,59-65,67-77,79-81H,38-42,44-46H2,1-24H3,(H,95,113)(H,96,114)(H,97,115)(H,98,117)(H,99,118)(H,100,116)(H,101,119)(H,102,120)/t60-,61+,62+,63-,64-,65-,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,79-,80-,81+/m1/s1" CC(=O)O[C@@H]1[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](Cn4cc(C[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)NCC(=O)OCc5ccccc5)nn4)[C@@H](O[C@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(=O)OC(C)(C)C)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)O[C@H](CNC(=O)OC(C)(C)C)[C@H]1OC(C)=O CC(=O)OC1C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC2OC(CNC(=O)OC(C)(C)C)C(OC(C)=O)C(OC(C)=O)C2NC(=O)OC(C)(C)C)C1OC1OC(Cn2cc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)NCC(=O)OCc3ccccc3)nn2)C(OC2OC(CNC(=O)OC(C)(C)C)C(OC(C)=O)C(OC(C)=O)C2NC(=O)OC(C)(C)C)C1OC(C)=O QJEYZTQOEXZTFI-YFBVVRQKSA-N . PDC_01269 Tripeptide 61 - Neomycin B derivative conjugate Investigative . 1788.018 . C84H130N12O30 560.28 1786.901581 3.8486 126 15 33 27 "InChI=1S/C84H130N12O30/c1-40(2)54(67(105)85-36-53(97)120-78(3,4)5)91-66(104)49(90-73(108)113-39-46-44-30-26-24-28-42(44)43-29-25-27-31-45(43)46)32-41-37-96(95-94-41)38-52-64(118-69-56(93-77(112)126-84(21,22)23)61(102)59(100)51(115-69)35-87-72(107)122-80(9,10)11)62(103)70(116-52)119-65-57(98)47(88-74(109)123-81(12,13)14)33-48(89-75(110)124-82(15,16)17)63(65)117-68-55(92-76(111)125-83(18,19)20)60(101)58(99)50(114-68)34-86-71(106)121-79(6,7)8/h24-31,37,40,46-52,54-65,68-70,98-103H,32-36,38-39H2,1-23H3,(H,85,105)(H,86,106)(H,87,107)(H,88,109)(H,89,110)(H,90,108)(H,91,104)(H,92,111)(H,93,112)/t47-,48+,49+,50-,51-,52-,54+,55-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-,70+/m1/s1" CC(C)[C@H](NC(=O)[C@H](Cc1cn(C[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]3O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3NC(=O)OC(C)(C)C)[C@H](O)[C@@H]2O[C@H]2O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]2NC(=O)OC(C)(C)C)nn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(C)(C)C CC(C)C(NC(=O)C(Cc1cn(CC2OC(OC3C(O)C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C(O)C2OC2OC(CNC(=O)OC(C)(C)C)C(O)C(O)C2NC(=O)OC(C)(C)C)nn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(C)(C)C BEAVUULQQCJBCT-LVMNOHMYSA-N . PDC_01270 Dipeptide 28 - Neomycin B derivative conjugate Investigative . 1951.197 . C96H135N13O30 565.21 1949.94378 7.0317 139 15 34 28 "InChI=1S/C96H135N13O30/c1-90(2,3)133-82(118)98-43-63-69(111)71(113)66(104-87(123)137-94(13,14)15)79(127-63)130-74-59(102-86(122)136-93(10,11)12)41-58(101-85(121)135-92(7,8)9)68(110)76(74)132-81-73(115)75(131-80-67(105-88(124)138-95(16,17)18)72(114)70(112)64(128-80)44-99-83(119)134-91(4,5)6)65(129-81)47-108-46-51(106-107-108)40-61(103-84(120)126-48-57-55-36-27-25-34-53(55)54-35-26-28-37-56(54)57)78(117)100-60(77(116)97-42-49-31-23-22-24-32-49)39-50-45-109(89(125)139-96(19,20)21)62-38-30-29-33-52(50)62/h22-38,45-46,57-61,63-76,79-81,110-115H,39-44,47-48H2,1-21H3,(H,97,116)(H,98,118)(H,99,119)(H,100,117)(H,101,121)(H,102,122)(H,103,120)(H,104,123)(H,105,124)/t58-,59+,60+,61+,63-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,79-,80-,81+/m1/s1" CC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](Cn4cc(C[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)N[C@@H](Cc5cn(C(=O)OC(C)(C)C)c6ccccc56)C(=O)NCc5ccccc5)nn4)[C@@H](O[C@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4NC(=O)OC(C)(C)C)[C@H]3O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O CC(C)(C)OC(=O)NCC1OC(OC2C(Cn3cc(CC(NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)NC(Cc4cn(C(=O)OC(C)(C)C)c5ccccc45)C(=O)NCc4ccccc4)nn3)OC(OC3C(O)C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O AILVAWRMENLJPU-TUJJFJNQSA-N . PDC_01271 Dipeptide 27 - Neomycin B derivative conjugate 2 Investigative . 1722.902 . C82H119N11O29 531.18 1721.817517 4.1095 122 14 32 26 "InChI=1S/C82H119N11O29/c1-77(2,3)117-70(102)84-34-51-58(96)60(98)55(89-75(107)121-81(13,14)15)67(111-51)114-63-49(87-74(106)120-80(10,11)12)33-48(86-73(105)119-79(7,8)9)57(95)65(63)116-69-62(100)64(115-68-56(90-76(108)122-82(16,17)18)61(99)59(97)52(112-68)35-85-71(103)118-78(4,5)6)53(113-69)38-93-37-42(91-92-93)32-50(66(101)83-36-54(94)109-39-41-26-20-19-21-27-41)88-72(104)110-40-47-45-30-24-22-28-43(45)44-29-23-25-31-46(44)47/h19-31,37,47-53,55-65,67-69,95-100H,32-36,38-40H2,1-18H3,(H,83,101)(H,84,102)(H,85,103)(H,86,105)(H,87,106)(H,88,104)(H,89,107)(H,90,108)/t48-,49+,50+,51-,52-,53-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69+/m1/s1" CC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](Cn4cc(C[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)NCC(=O)OCc5ccccc5)nn4)[C@@H](O[C@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4NC(=O)OC(C)(C)C)[C@H]3O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O CC(C)(C)OC(=O)NCC1OC(OC2C(Cn3cc(CC(NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)NCC(=O)OCc4ccccc4)nn3)OC(OC3C(O)C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O JRUVCGCHPWHYFZ-VXNVURSJSA-N . PDC_01272 "Edotreotide - DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative conjugate 1" Investigative . 1843.144 . C83H115N19O23S3 612.67 1841.757534 -2.86 128 19 30 40 "InChI=1S/C83H115N19O23S3/c1-52(104)67(48-103)91-82(121)69-51-127-126-50-68(81(120)89-65(39-55-22-24-59(106)25-23-55)79(118)90-66(41-57-42-86-62-19-9-8-18-61(57)62)80(119)88-63(20-10-11-26-84)77(116)94-75(53(2)105)83(122)93-69)92-78(117)64(38-54-14-5-3-6-15-54)87-70(107)21-7-4-12-28-102-43-58(95-97-102)49-125-60-17-13-16-56(40-60)76(115)96-128(123,124)37-27-85-71(108)44-98-29-31-99(45-72(109)110)33-35-101(47-74(113)114)36-34-100(32-30-98)46-73(111)112/h3,5-6,8-9,13-19,22-25,40,42-43,52-53,63-69,75,86,103-106H,4,7,10-12,20-21,26-39,41,44-51,84H2,1-2H3,(H,85,108)(H,87,107)(H,88,119)(H,89,120)(H,90,118)(H,91,121)(H,92,117)(H,93,122)(H,94,116)(H,96,115)(H,109,110)(H,111,112)(H,113,114)/t52-,53-,63+,64-,65+,66-,67-,68+,69+,75+/m1/s1" C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cccc(C(=O)NS(=O)(=O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cccc(C(=O)NS(=O)(=O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)nn2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1 WKAZZHJGDKTRMN-ZXOSBWISSA-N . PDC_01273 "Edotreotide - 3-(2-propyn-1-yloxy)-, S-[(2,4,6-trimethoxyphenyl)methyl] benzenecarbothioic acid ester conjugate" Investigative . 1546.86 . C75H95N13O17S3 440.23 1545.613102 3.5882 108 14 24 33 "InChI=1S/C75H95N13O17S3/c1-44(90)61(39-89)82-73(99)63-43-108-107-42-62(72(98)80-59(32-47-25-27-51(92)28-26-47)70(96)81-60(34-49-37-77-56-22-12-11-21-54(49)56)71(97)79-57(23-13-14-29-76)68(94)85-67(45(2)91)74(100)84-63)83-69(95)58(31-46-17-8-6-9-18-46)78-66(93)24-10-7-15-30-88-38-50(86-87-88)40-105-52-20-16-19-48(33-52)75(101)106-41-55-64(103-4)35-53(102-3)36-65(55)104-5/h6,8-9,11-12,16-22,25-28,33,35-38,44-45,57-63,67,77,89-92H,7,10,13-15,23-24,29-32,34,39-43,76H2,1-5H3,(H,78,93)(H,79,97)(H,80,98)(H,81,96)(H,82,99)(H,83,95)(H,84,100)(H,85,94)/t44-,45-,57+,58-,59+,60-,61-,62+,63+,67+/m1/s1" COc1cc(OC)c(CSC(=O)c2cccc(OCc3cn(CCCCCC(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccc(O)cc5)NC4=O)nn3)c2)c(OC)c1 COc1cc(OC)c(CSC(=O)c2cccc(OCc3cn(CCCCCC(=O)NC(Cc4ccccc4)C(=O)NC4CSSCC(C(=O)NC(CO)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(Cc5ccc(O)cc5)NC4=O)nn3)c2)c(OC)c1 CQQJLHKUACUGNB-BKPDTAPRSA-N . PDC_01274 "Edotreotide - DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative conjugate" Investigative . 3071.61 . C141H192N32O36S5 1008.14 3069.278055 -3.0578 214 33 49 67 "InChI=1S/C141H192N32O36S5/c1-84(176)113(76-174)155-138(202)117-82-212-210-80-115(136(200)151-109(61-90-37-41-97(180)42-38-90)132(196)153-111(65-93-68-145-103-31-17-15-29-101(93)103)134(198)149-105(33-19-21-45-142)128(192)161-125(86(3)178)140(204)159-117)157-130(194)107(59-88-25-9-5-10-26-88)147-119(182)35-13-7-23-48-172-70-95(163-166-172)78-208-99-63-92(127(191)165-214(206,207)58-47-144-121(184)72-168-50-52-169(73-122(185)186)54-56-171(75-124(189)190)57-55-170(53-51-168)74-123(187)188)64-100(67-99)209-79-96-71-173(167-164-96)49-24-8-14-36-120(183)148-108(60-89-27-11-6-12-28-89)131(195)158-116-81-211-213-83-118(139(203)156-114(77-175)85(2)177)160-141(205)126(87(4)179)162-129(193)106(34-20-22-46-143)150-135(199)112(66-94-69-146-104-32-18-16-30-102(94)104)154-133(197)110(152-137(116)201)62-91-39-43-98(181)44-40-91/h5-6,9-12,15-18,25-32,37-44,63-64,67-71,84-87,105-118,125-126,145-146,174-181H,7-8,13-14,19-24,33-36,45-62,65-66,72-83,142-143H2,1-4H3,(H,144,184)(H,147,182)(H,148,183)(H,149,198)(H,150,199)(H,151,200)(H,152,201)(H,153,196)(H,154,197)(H,155,202)(H,156,203)(H,157,194)(H,158,195)(H,159,204)(H,160,205)(H,161,192)(H,162,193)(H,165,191)(H,185,186)(H,187,188)(H,189,190)/t84-,85-,86-,87-,105+,106+,107-,108-,109+,110+,111-,112-,113-,114-,115+,116+,117+,118+,125+,126+/m1/s1" C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cc(OCc4cn(CCCCCC(=O)N[C@H](Cc5ccccc5)C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc6ccc(O)cc6)NC5=O)nn4)cc(C(=O)NS(=O)(=O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cc(OCc4cn(CCCCCC(=O)NC(Cc5ccccc5)C(=O)NC5CSSCC(C(=O)NC(CO)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc6c[nH]c7ccccc67)NC(=O)C(Cc6ccc(O)cc6)NC5=O)nn4)cc(C(=O)NS(=O)(=O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)nn2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1 TWMLVDNRHIIGAI-JQJNLWJRSA-N . PDC_01275 "Edotreotide - 3,5-bis(2-propyn-1-yloxy)-, S-[(2,4,6-trimethoxyphenyl)methyl] benzenecarbothioic acid ester conjugate" Investigative . 2775.326 . C133H172N26O30S5 835.7 2773.133623 3.3904 194 28 43 60 "InChI=1S/C133H172N26O30S5/c1-76(162)107(67-160)146-129(180)111-74-193-191-72-109(127(178)142-103(54-82-40-44-89(166)45-41-82)123(174)144-105(58-85-63-136-97-34-20-18-32-94(85)97)125(176)140-99(36-22-24-48-134)119(170)152-117(78(3)164)131(182)150-111)148-121(172)101(52-80-28-12-8-13-29-80)138-115(168)38-16-10-26-50-158-65-87(154-156-158)69-188-92-56-84(133(184)190-71-96-113(186-6)61-91(185-5)62-114(96)187-7)57-93(60-92)189-70-88-66-159(157-155-88)51-27-11-17-39-116(169)139-102(53-81-30-14-9-15-31-81)122(173)149-110-73-192-194-75-112(130(181)147-108(68-161)77(2)163)151-132(183)118(79(4)165)153-120(171)100(37-23-25-49-135)141-126(177)106(59-86-64-137-98-35-21-19-33-95(86)98)145-124(175)104(143-128(110)179)55-83-42-46-90(167)47-43-83/h8-9,12-15,18-21,28-35,40-47,56-57,60-66,76-79,99-112,117-118,136-137,160-167H,10-11,16-17,22-27,36-39,48-55,58-59,67-75,134-135H2,1-7H3,(H,138,168)(H,139,169)(H,140,176)(H,141,177)(H,142,178)(H,143,179)(H,144,174)(H,145,175)(H,146,180)(H,147,181)(H,148,172)(H,149,173)(H,150,182)(H,151,183)(H,152,170)(H,153,171)/t76-,77-,78-,79-,99+,100+,101-,102-,103+,104+,105-,106-,107-,108-,109+,110+,111+,112+,117+,118+/m1/s1" COc1cc(OC)c(CSC(=O)c2cc(OCc3cn(CCCCCC(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccc(O)cc5)NC4=O)nn3)cc(OCc3cn(CCCCCC(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccc(O)cc5)NC4=O)nn3)c2)c(OC)c1 COc1cc(OC)c(CSC(=O)c2cc(OCc3cn(CCCCCC(=O)NC(Cc4ccccc4)C(=O)NC4CSSCC(C(=O)NC(CO)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(Cc5ccc(O)cc5)NC4=O)nn3)cc(OCc3cn(CCCCCC(=O)NC(Cc4ccccc4)C(=O)NC4CSSCC(C(=O)NC(CO)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(Cc5ccc(O)cc5)NC4=O)nn3)c2)c(OC)c1 KSPHFVWAVSLZJU-IVJJAWHTSA-N . PDC_01276 Oligopeptide 10 - ADP ribose conjugate Investigative . 1296.146 . C47H75N15O24P2 596.08 1295.458462 -8.3339 88 17 28 31 "InChI=1S/C47H75N15O24P2/c1-21(38(50)71)54-41(73)25(15-63)57-40(72)23(7-3-4-12-48)55-42(74)26(16-64)58-44(76)28-9-6-14-61(28)46(77)24(56-43(75)27-8-5-13-60(27)22(2)65)10-11-31(66)59-45-35(69)33(67)29(84-45)17-82-87(78,79)86-88(80,81)83-18-30-34(68)36(70)47(85-30)62-20-53-32-37(49)51-19-52-39(32)62/h19-21,23-30,33-36,45,47,63-64,67-70H,3-18,48H2,1-2H3,(H2,50,71)(H,54,73)(H,55,74)(H,56,75)(H,57,72)(H,58,76)(H,59,66)(H,78,79)(H,80,81)(H2,49,51,52)/t21-,23-,24-,25-,26-,27-,28-,29+,30+,33+,34+,35+,36+,45-,47+/m0/s1" CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O CC(=O)N1CCCC1C(=O)NC(CCC(=O)NC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(N)=O QOICLPYDJZWUGQ-DAFITTSSSA-N . PDC_01277 "Oligopeptide 10 - 5-O-[(1,1-Dimethylethyl)diphenylsilyl]-β-D-ribofuranosyl azide conjugate" Investigative . 1791.071 . C97H110F3N9O19Si 371.14 1789.763933 8.4443 129 8 18 40 "InChI=1S/C97H110F3N9O19Si/c1-63(92(120)121)102-86(115)77(60-123-95(67-36-16-8-17-37-67,68-38-18-9-19-39-68)69-40-20-10-21-41-69)105-85(114)75(52-32-33-57-101-93(122)97(98,99)100)103-87(116)78(61-124-96(70-42-22-11-23-43-70,71-44-24-12-25-45-71)72-46-26-13-27-47-72)106-89(118)80-54-35-59-109(80)91(119)76(104-88(117)79-53-34-58-108(79)64(2)110)55-56-82(113)107-90-84(127-66(4)112)83(126-65(3)111)81(128-90)62-125-129(94(5,6)7,73-48-28-14-29-49-73)74-50-30-15-31-51-74/h8-31,36-51,63,75-81,83-84,90H,32-35,52-62H2,1-7H3,(H,101,122)(H,102,115)(H,103,116)(H,104,117)(H,105,114)(H,106,118)(H,107,113)(H,120,121)/t63-,75-,76-,77-,78-,79-,80-,81+,83+,84+,90-/m0/s1" CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)O CC(=O)OC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(NC(=O)CCC(NC(=O)C2CCCN2C(C)=O)C(=O)N2CCCC2C(=O)NC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)NC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC(C)C(=O)O)C1OC(C)=O LTICVGZODQZKIH-ANCXJUMGSA-N . PDC_01278 Oligopeptide 11 - ADP ribose conjugate Investigative . 1241.106 . C46H74N12O24P2 538.59 1240.441415 -4.4242 84 15 26 31 "InChI=1S/C46H74N12O24P2/c1-10-20(6)31(43(71)53-23(11-12-28(61)62)40(68)56-30(19(4)5)46(72)77-9)57-41(69)24(54-39(67)21(7)51-42(70)29(18(2)3)52-22(8)59)13-27(60)55-44-35(65)33(63)25(80-44)14-78-83(73,74)82-84(75,76)79-15-26-34(64)36(66)45(81-26)58-17-50-32-37(47)48-16-49-38(32)58/h16-21,23-26,29-31,33-36,44-45,63-66H,10-15H2,1-9H3,(H,51,70)(H,52,59)(H,53,71)(H,54,67)(H,55,60)(H,56,68)(H,57,69)(H,61,62)(H,73,74)(H,75,76)(H2,47,48,49)/t20-,21-,23-,24-,25+,26+,29-,30-,31-,33+,34+,35+,36+,44-,45+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)OC)C(C)C CCC(C)C(NC(=O)C(CC(=O)NC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O)NC(=O)C(C)NC(=O)C(NC(C)=O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)OC)C(C)C ICYBLFKMWPRCQB-KNAZLTTCSA-N . PDC_01279 "Oligopeptide 11 - 5-O-[(1,1-Dimethylethyl)diphenylsilyl]-β-D-ribofuranosyl azide conjugate" Investigative . 1451.796 . C75H106N8O19Si 384.53 1450.73435 5.2428 103 9 19 35 "InChI=1S/C75H106N8O19Si/c1-18-44(8)64(71(95)79-53(68(92)82-63(43(6)7)73(96)97)33-34-60(90)98-39-49-29-31-50(32-30-49)78-54(35-41(2)3)61-56(87)37-75(16,17)38-57(61)88)83-69(93)55(80-67(91)45(9)76-70(94)62(42(4)5)77-46(10)84)36-59(89)81-72-66(101-48(12)86)65(100-47(11)85)58(102-72)40-99-103(74(13,14)15,51-25-21-19-22-26-51)52-27-23-20-24-28-52/h19-32,41-45,53,55,58,62-66,72,78H,18,33-40H2,1-17H3,(H,76,94)(H,77,84)(H,79,95)(H,80,91)(H,81,89)(H,82,92)(H,83,93)(H,96,97)/t44-,45-,53-,55-,58+,62-,63-,64-,65+,66+,72-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccc(NC(CC(C)C)=C2C(=O)CC(C)(C)CC2=O)cc1)C(=O)N[C@H](C(=O)O)C(C)C CCC(C)C(NC(=O)C(CC(=O)NC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)C1OC(C)=O)NC(=O)C(C)NC(=O)C(NC(C)=O)C(C)C)C(=O)NC(CCC(=O)OCc1ccc(NC(CC(C)C)=C2C(=O)CC(C)(C)CC2=O)cc1)C(=O)NC(C(=O)O)C(C)C GWRKBWPPHFLUAJ-GUBUUWSQSA-N . PDC_01280 "Oligopeptide 12 - 5-O-[(1,1-Dimethylethyl)diphenylsilyl]-β-D-ribofuranosyl azide conjugate" Investigative . 1284.501 . C75H73N3O15Si 229.42 1283.481095 10.3637 94 3 15 23 "InChI=1S/C75H73N3O15Si/c1-47(79)90-68-66(46-89-94(75(3,4)5,52-25-11-7-12-26-52)53-27-13-8-14-28-53)93-71(69(68)91-48(2)80)78-67(81)42-64(77-73(84)87-45-63-60-35-21-17-31-56(60)57-32-18-22-36-61(57)63)70(82)76-65(41-49-37-39-51(40-38-49)92-74(85)88-43-50-23-9-6-10-24-50)72(83)86-44-62-58-33-19-15-29-54(58)55-30-16-20-34-59(55)62/h6-40,62-66,68-69,71H,41-46H2,1-5H3,(H,76,82)(H,77,84)(H,78,81)/t64-,65-,66+,68+,69+,71-/m0/s1" CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 CC(=O)OC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(NC(=O)CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(Cc2ccc(OC(=O)OCc3ccccc3)cc2)C(=O)OCC2c3ccccc3-c3ccccc32)C1OC(C)=O OUOYTKHTQOHYQL-JPXZWAQTSA-N . PDC_01281 Oligopeptide 13 - Cholestanol conjugate Investigative . 2597.202 . C126H218N16O40 777.77 2595.551626 1.9076 182 19 39 110 "InChI=1S/C126H218N16O40/c1-85(2)17-16-18-89(9)95-23-24-96-94-22-21-92-81-93(29-36-125(92,11)97(94)30-37-126(95,96)12)182-114(155)83-101(117(129)156)136-110(149)35-47-168-57-67-178-75-77-180-71-61-172-51-41-133-107(146)32-44-165-54-64-175-68-58-169-48-38-130-108(147)33-45-166-55-65-176-73-76-179-70-60-171-50-40-132-106(145)31-43-164-53-63-174-69-59-170-49-39-131-109(148)34-46-167-56-66-177-74-78-181-72-62-173-52-42-134-120(159)102(80-91-19-14-13-15-20-91)139-121(160)99(26-28-113(153)154)137-118(157)90(10)135-123(162)115(87(5)6)141-111(150)84-104(143)100(79-86(3)4)138-122(161)103(82-105(128)144)140-124(163)116(88(7)8)142-119(158)98(127)25-27-112(151)152/h13-15,19-20,85-90,92-104,115-116,143H,16-18,21-84,127H2,1-12H3,(H2,128,144)(H2,129,156)(H,130,147)(H,131,148)(H,132,145)(H,133,146)(H,134,159)(H,135,162)(H,136,149)(H,137,157)(H,138,161)(H,139,160)(H,140,163)(H,141,150)(H,142,158)(H,151,152)(H,153,154)/t89-,90+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,115+,116+,125+,126-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C PPYIATJPXSWXFQ-QLNIFVJRSA-N . PDC_01282 Oligopeptide 14 - Cholestanol conjugate Investigative . 2261.805 . C111H189N15O33 693.29 2260.357224 2.3017 159 18 32 89 "InChI=1S/C111H189N15O33/c1-71(2)17-16-18-75(9)81-23-24-82-80-22-21-78-67-79(29-35-110(78,11)83(80)30-36-111(81,82)12)159-99(138)69-87(102(114)139)120-95(132)34-44-150-52-60-158-63-55-153-47-39-117-93(130)32-42-148-50-58-156-61-53-151-45-37-115-92(129)31-41-147-49-57-155-62-54-152-46-38-116-94(131)33-43-149-51-59-157-64-56-154-48-40-118-105(142)88(66-77-19-14-13-15-20-77)123-106(143)85(26-28-98(136)137)121-103(140)76(10)119-108(145)100(73(5)6)125-96(133)70-90(127)86(65-72(3)4)122-107(144)89(68-91(113)128)124-109(146)101(74(7)8)126-104(141)84(112)25-27-97(134)135/h13-15,19-20,71-76,78-90,100-101,127H,16-18,21-70,112H2,1-12H3,(H2,113,128)(H2,114,139)(H,115,129)(H,116,131)(H,117,130)(H,118,142)(H,119,145)(H,120,132)(H,121,140)(H,122,144)(H,123,143)(H,124,146)(H,125,133)(H,126,141)(H,134,135)(H,136,137)/t75-,76+,78+,79+,80+,81-,82+,83+,84+,85+,86+,87+,88+,89+,90+,100+,101+,110+,111-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C JFUNKLQCNBLJSK-CHRVGACCSA-N . PDC_01283 Oligopeptide 15 - Cholestanol conjugate Investigative . 2146.673 . C106H180N14O31 654.96 2145.293895 2.7788 151 17 30 83 "InChI=1S/C106H180N14O31/c1-67(2)17-16-18-71(9)77-23-24-78-76-22-21-74-63-75(29-34-105(74,11)79(76)30-35-106(77,78)12)151-94(131)65-83(97(109)132)114-90(125)33-41-142-47-53-148-58-59-149-55-49-144-43-37-111-88(123)31-39-140-45-51-146-54-48-143-42-36-110-89(124)32-40-141-46-52-147-57-60-150-56-50-145-44-38-112-100(135)84(62-73-19-14-13-15-20-73)117-101(136)81(26-28-93(129)130)115-98(133)72(10)113-103(138)95(69(5)6)119-91(126)66-86(121)82(61-68(3)4)116-102(137)85(64-87(108)122)118-104(139)96(70(7)8)120-99(134)80(107)25-27-92(127)128/h13-15,19-20,67-72,74-86,95-96,121H,16-18,21-66,107H2,1-12H3,(H2,108,122)(H2,109,132)(H,110,124)(H,111,123)(H,112,135)(H,113,138)(H,114,125)(H,115,133)(H,116,137)(H,117,136)(H,118,139)(H,119,126)(H,120,134)(H,127,128)(H,129,130)/t71-,72+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,95+,96+,105+,106-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C UOIPGRDMAVZSAG-TWNJTRCASA-N . PDC_01284 Oligopeptide 16 - Cholestanol conjugate Investigative . 2058.567 . C102H172N14O29 636.5 2057.241465 2.7456 145 17 28 77 "InChI=1S/C102H172N14O29/c1-63(2)17-16-18-67(9)73-23-24-74-72-22-21-70-59-71(29-34-101(70,11)75(72)30-35-102(73,74)12)145-90(127)61-79(93(105)128)110-86(121)33-41-138-47-53-144-55-49-140-43-37-107-84(119)31-39-136-45-51-142-54-48-139-42-36-106-85(120)32-40-137-46-52-143-56-50-141-44-38-108-96(131)80(58-69-19-14-13-15-20-69)113-97(132)77(26-28-89(125)126)111-94(129)68(10)109-99(134)91(65(5)6)115-87(122)62-82(117)78(57-64(3)4)112-98(133)81(60-83(104)118)114-100(135)92(66(7)8)116-95(130)76(103)25-27-88(123)124/h13-15,19-20,63-68,70-82,91-92,117H,16-18,21-62,103H2,1-12H3,(H2,104,118)(H2,105,128)(H,106,120)(H,107,119)(H,108,131)(H,109,134)(H,110,121)(H,111,129)(H,112,133)(H,113,132)(H,114,135)(H,115,122)(H,116,130)(H,123,124)(H,125,126)/t67-,68+,70+,71+,72+,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,91+,92+,101+,102-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C LJGAFJSFAAPIES-CITRAZLKSA-N . PDC_01285 Oligopeptide 17 - Cholestanol conjugate Investigative . 1899.382 . C95H159N13O26 588.94 1898.151922 3.2061 134 16 25 68 "InChI=1S/C95H159N13O26/c1-57(2)17-16-18-61(9)67-23-24-68-66-22-21-64-53-65(29-33-94(64,11)69(66)30-34-95(67,68)12)134-83(118)55-73(86(98)119)102-79(112)32-38-128-42-46-132-49-50-133-47-43-129-39-35-99-78(111)31-37-127-41-45-131-48-44-130-40-36-100-89(122)74(52-63-19-14-13-15-20-63)105-90(123)71(26-28-82(116)117)103-87(120)62(10)101-92(125)84(59(5)6)107-80(113)56-76(109)72(51-58(3)4)104-91(124)75(54-77(97)110)106-93(126)85(60(7)8)108-88(121)70(96)25-27-81(114)115/h13-15,19-20,57-62,64-76,84-85,109H,16-18,21-56,96H2,1-12H3,(H2,97,110)(H2,98,119)(H,99,111)(H,100,122)(H,101,125)(H,102,112)(H,103,120)(H,104,124)(H,105,123)(H,106,126)(H,107,113)(H,108,121)(H,114,115)(H,116,117)/t61-,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,84+,85+,94+,95-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C KVDDHWKUVAGHQE-VEVORPHESA-N . PDC_01286 Oligopeptide 18 - Cholestanol conjugate Investigative . 3348.123 . C168H270N23O46+ 923.47 3345.948985 6.3196 237 22 46 128 "InChI=1S/C168H269N23O46/c1-17-188(18-2)120-34-37-126-139(106-120)237-140-107-121(189(19-3)20-4)35-38-127(140)154(126)123-31-24-25-32-124(123)166(217)191-65-63-190(64-66-191)150(202)44-41-131(169)159(210)176-57-49-142(194)178-111-149(201)180-132(42-45-151(203)204)162(213)187-156(115(11)12)165(216)185-137(108-141(170)193)163(214)183-134(103-113(7)8)138(192)110-148(200)186-155(114(9)10)164(215)179-117(14)158(209)182-133(43-46-152(205)206)161(212)184-136(104-118-29-22-21-23-30-118)160(211)177-62-76-227-86-96-235-102-98-231-90-80-221-70-53-146(198)173-59-73-224-83-93-228-87-77-218-67-50-143(195)174-60-74-225-84-94-233-100-97-230-89-79-220-69-52-145(197)172-58-72-223-82-92-229-88-78-219-68-51-144(196)175-61-75-226-85-95-234-101-99-232-91-81-222-71-54-147(199)181-135(157(171)208)109-153(207)236-122-47-55-167(15)119(105-122)33-36-125-129-40-39-128(116(13)28-26-27-112(5)6)168(129,16)56-48-130(125)167/h21-25,29-32,34-35,37-38,106-107,112-117,119,122,125,128-138,155-156,192H,17-20,26-28,33,36,39-105,108-111,169H2,1-16H3,(H21-,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,193,194,195,196,197,198,199,200,201,203,204,205,206,208,209,210,211,212,213,214,215,216)/p+1/t116-,117+,119+,122+,125+,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,155+,156+,167+,168-/m1/s1" CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CC[C@H](N)C(=O)NCCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]65)C4)C(N)=O)C(C)C)C(C)C)CC3)c3ccc(N(CC)CC)cc3[o+]c2c1 CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(N)C(=O)NCCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(O)CC(=O)NC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc4ccccc4)C(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CC(=O)OC4CCC5(C)C(CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)C(N)=O)C(C)C)C(C)C)CC3)c3ccc(N(CC)CC)cc3[o+]c2c1 USCJWTGYSJKZBD-ZEVFTZAUSA-O . PDC_01287 Oligopeptide 19 - Cholestanol conjugate Investigative . 3047.731 . C146H256N18O49 900.58 3045.809357 1.0364 213 21 48 137 "InChI=1S/C146H256N18O49/c1-103(2)17-16-18-107(9)113-23-24-114-112-22-21-110-99-111(29-38-145(110,11)115(112)30-39-146(113,114)12)213-134(179)101-119(137(149)180)158-130(173)37-53-194-67-81-208-92-95-211-87-73-200-59-45-155-126(169)33-49-190-63-77-204-83-69-196-55-41-151-128(171)35-51-192-65-79-206-90-93-209-85-71-198-57-43-153-124(167)31-47-188-61-75-202-82-68-195-54-40-150-127(170)34-50-191-64-78-205-89-94-210-86-72-199-58-44-154-125(168)32-48-189-62-76-203-84-70-197-56-42-152-129(172)36-52-193-66-80-207-91-96-212-88-74-201-60-46-156-140(183)120(98-109-19-14-13-15-20-109)161-141(184)117(26-28-133(177)178)159-138(181)108(10)157-143(186)135(105(5)6)163-131(174)102-122(165)118(97-104(3)4)160-142(185)121(100-123(148)166)162-144(187)136(106(7)8)164-139(182)116(147)25-27-132(175)176/h13-15,19-20,103-108,110-122,135-136,165H,16-18,21-102,147H2,1-12H3,(H2,148,166)(H2,149,180)(H,150,170)(H,151,171)(H,152,172)(H,153,167)(H,154,168)(H,155,169)(H,156,183)(H,157,186)(H,158,173)(H,159,181)(H,160,185)(H,161,184)(H,162,187)(H,163,174)(H,164,182)(H,175,176)(H,177,178)/t107-,108+,110+,111+,112+,113-,114+,115+,116+,117+,118+,119+,120+,121+,122+,135+,136+,145+,146-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C UAIBZWGCDORXBM-RGJXENNDSA-N . PDC_01288 Oligopeptide 20 - Cholestanol conjugate Investigative . 1696.144 . C86H142N12O22 532.15 1695.036164 3.65 120 15 21 56 "InChI=1S/C86H142N12O22/c1-49(2)17-16-18-53(9)59-23-24-60-58-22-21-56-45-57(29-32-85(56,11)61(58)30-33-86(59,60)12)120-74(107)47-65(77(89)108)92-70(101)31-35-116-37-39-118-41-42-119-40-38-117-36-34-90-80(111)66(44-55-19-14-13-15-20-55)95-81(112)63(26-28-73(105)106)93-78(109)54(10)91-83(114)75(51(5)6)97-71(102)48-68(99)64(43-50(3)4)94-82(113)67(46-69(88)100)96-84(115)76(52(7)8)98-79(110)62(87)25-27-72(103)104/h13-15,19-20,49-54,56-68,75-76,99H,16-18,21-48,87H2,1-12H3,(H2,88,100)(H2,89,108)(H,90,111)(H,91,114)(H,92,101)(H,93,109)(H,94,113)(H,95,112)(H,96,115)(H,97,102)(H,98,110)(H,103,104)(H,105,106)/t53-,54+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,75+,76+,85+,86-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)CCOCCOCCOCCOCCNC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C LFXKCKMAXYNSBS-FLWARNLKSA-N . PDC_01289 Oligopeptide 21 - Cholestanol conjugate Investigative . 1448.853 . C75H121N11O17 466.13 1447.894191 4.0773 103 14 16 41 "InChI=1S/C75H121N11O17/c1-39(2)17-16-18-43(9)49-23-24-50-48-22-21-46-35-47(29-31-74(46,11)51(48)30-32-75(49,50)12)103-63(94)37-55(66(78)95)82-70(99)56(34-45-19-14-13-15-20-45)83-69(98)53(26-28-62(92)93)80-67(96)44(10)79-72(101)64(41(5)6)85-60(89)38-58(87)54(33-40(3)4)81-71(100)57(36-59(77)88)84-73(102)65(42(7)8)86-68(97)52(76)25-27-61(90)91/h13-15,19-20,39-44,46-58,64-65,87H,16-18,21-38,76H2,1-12H3,(H2,77,88)(H2,78,95)(H,79,101)(H,80,96)(H,81,100)(H,82,99)(H,83,98)(H,84,102)(H,85,89)(H,86,97)(H,90,91)(H,92,93)/t43-,44+,46+,47+,48+,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+,65+,74+,75-/m1/s1" CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)C[C@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CC(NC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)C)C(N)=O)CCC4(C)C3CCC12C AODFGSQGIHVHQN-QOEPSQHKSA-N . PDC_01290 Octapeptide recognized and cleaved by MMP2 - Pacitaxel derivative conjugate Investigative . 1704.022 . C86H118N10O24Si 483.46 1702.808971 3.9924 121 10 24 35 "InChI=1S/C86H118N10O24Si/c1-18-47(4)67(94-64(102)43-90-76(107)57(39-46(2)3)93-77(108)58-35-28-38-96(58)65(103)44-88-50(7)97)78(109)91-49(6)74(105)89-42-63(101)92-56(36-37-62(87)100)80(111)117-60-40-61-85(45-114-61,119-52(9)99)71-73(118-79(110)55-33-26-21-27-34-55)86(113)41-59(48(5)66(83(86,13)14)69(115-51(8)98)72(104)84(60,71)15)116-81(112)70(120-121(16,17)82(10,11)12)68(53-29-22-19-23-30-53)95-75(106)54-31-24-20-25-32-54/h19-27,29-34,46-47,49,56-61,67-71,73,113H,18,28,35-45H2,1-17H3,(H2,87,100)(H,88,97)(H,89,105)(H,90,107)(H,91,109)(H,92,101)(H,93,108)(H,94,102)(H,95,106)/t47-,49-,56-,57-,58-,59-,60-,61+,67-,68-,69+,70+,71-,73-,84+,85-,86+/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C CCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)CNC(C)=O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)C(O[Si](C)(C)C(C)(C)C)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C(C(OC(C)=O)C(=O)C12C)C3(C)C LDTRXOPGXBGOCU-OKNZPZJZSA-N . PDC_01291 Octapeptide recognized and cleaved by MMP3 - Pacitaxel derivative conjugate Investigative . 1589.758 . C80H104N10O24 494.46 1588.722494 0.9629 114 11 24 33 "InChI=1S/C80H104N10O24/c1-13-42(4)62(88-59(96)38-84-71(102)52(34-41(2)3)87-72(103)53-30-23-33-90(53)60(97)39-82-45(7)91)73(104)85-44(6)69(100)83-37-58(95)86-51(31-32-57(81)94)75(106)112-55-35-56-79(40-109-56,114-47(9)93)66-68(113-74(105)50-28-21-16-22-29-50)80(108)36-54(43(5)61(77(80,10)11)65(110-46(8)92)67(99)78(55,66)12)111-76(107)64(98)63(48-24-17-14-18-25-48)89-70(101)49-26-19-15-20-27-49/h14-22,24-29,41-42,44,51-56,62-66,68,98,108H,13,23,30-40H2,1-12H3,(H2,81,94)(H,82,91)(H,83,100)(H,84,102)(H,85,104)(H,86,95)(H,87,103)(H,88,96)(H,89,101)/t42-,44-,51-,52-,53-,54-,55-,56+,62-,63-,64+,65+,66-,68-,78+,79-,80+/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C CCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)CNC(C)=O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C(C(OC(C)=O)C(=O)C12C)C3(C)C JZQNLPLPCIHSBX-HYUBKVMMSA-N . PDC_01292 Octapeptide recognized and cleaved by MMP4 - Pacitaxel derivative conjugate Investigative . 1589.758 . C80H104N10O24 494.46 1588.722494 0.9629 114 11 24 33 "InChI=1S/C80H104N10O24/c1-13-42(4)62(88-59(97)38-84-71(102)52(34-41(2)3)87-72(103)53-30-23-33-90(53)60(98)39-82-45(7)91)73(104)85-44(6)69(100)83-37-58(96)86-51(31-32-57(81)95)75(106)112-65(63(48-24-17-14-18-25-48)89-70(101)49-26-19-15-20-27-49)76(107)111-54-36-80(108)68(113-74(105)50-28-21-16-22-29-50)66-78(12,55(94)35-56-79(66,40-109-56)114-47(9)93)67(99)64(110-46(8)92)61(43(54)5)77(80,10)11/h14-22,24-29,41-42,44,51-56,62-66,68,94,108H,13,23,30-40H2,1-12H3,(H2,81,95)(H,82,91)(H,83,100)(H,84,102)(H,85,104)(H,86,96)(H,87,103)(H,88,97)(H,89,101)/t42-,44-,51-,52-,53-,54-,55-,56+,62-,63-,64+,65+,66-,68-,78+,79-,80+/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1 CCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)CNC(C)=O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1 WZPPFAAUAFGMQQ-HYUBKVMMSA-N . PDC_01293 KK (plasma membrane delivery) - Alkyne-functionalized cysteine protease inhibitor L1 conjugate Investigative . 1013.343 . C54H84N12O7 272.79 1012.658593 6.11638 73 6 13 40 "InChI=1S/C54H84N12O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-29-49(67)58-36-23-21-27-46(51(57)69)60-53(71)47(28-20-22-35-55)59-50(68)30-24-37-66-39-44(62-63-66)40-73-45-33-31-43(32-34-45)52(70)61-48(38-42-25-17-16-18-26-42)54(72)65(3)64(2)41-56/h16-18,25-26,31-34,39,46-48H,4-15,19-24,27-30,35-38,40,55H2,1-3H3,(H2,57,69)(H,58,67)(H,59,68)(H,60,71)(H,61,70)/t46-,47-,48-/m0/s1" CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCCn1cc(COc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)N(C)C#N)cc2)nn1)C(N)=O CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C(CCCCN)NC(=O)CCCn1cc(COc2ccc(C(=O)NC(Cc3ccccc3)C(=O)N(C)N(C)C#N)cc2)nn1)C(N)=O RWUHCTFQFARTMA-QQVWZEJNSA-N . PDC_01294 SV40 (nucleus delivery) - Alkyne-functionalized cysteine protease inhibitor L1 conjugate Investigative . 1286.6 . C61H99N21O10 502.55 1285.788378 -1.61562 92 14 20 46 "InChI=1S/C61H99N21O10/c1-40(2)52(53(67)84)77-59(90)48(23-11-15-33-65)74-58(89)49(24-16-34-70-61(68)69)75-57(88)47(22-10-14-32-64)73-56(87)46(21-9-13-31-63)72-55(86)45(20-8-12-30-62)71-51(83)25-17-35-82-37-43(78-79-82)38-92-44-28-26-42(27-29-44)54(85)76-50(36-41-18-6-5-7-19-41)60(91)81(4)80(3)39-66/h5-7,18-19,26-29,37,40,45-50,52H,8-17,20-25,30-36,38,62-65H2,1-4H3,(H2,67,84)(H,71,83)(H,72,86)(H,73,87)(H,74,89)(H,75,88)(H,76,85)(H,77,90)(H4,68,69,70)/t45-,46-,47-,48-,49-,50-,52-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCCn1cc(COc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)N(C)C#N)cc2)nn1)C(N)=O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CCCn1cc(COc2ccc(C(=O)NC(Cc3ccccc3)C(=O)N(C)N(C)C#N)cc2)nn1)C(N)=O SQVWOGCWPCQHDU-WQSMZOGMSA-N . PDC_01295 Tat (lysosome delivery) - Alkyne-functionalized cysteine protease inhibitor L1 conjugate Investigative . 1840.193 . C79H134N38O14 902.9 1839.094171 -9.54172 131 26 27 66 "InChI=1S/C79H134N38O14/c1-115(46-82)116(2)73(130)60(43-47-17-4-3-5-18-47)112-64(121)48-28-30-50(31-29-48)131-45-49-44-117(114-113-49)42-16-27-62(119)103-52(22-11-37-98-75(87)88)65(122)105-53(19-6-8-34-80)67(124)106-54(20-7-9-35-81)68(125)108-56(24-13-39-100-77(91)92)69(126)109-58(26-15-41-102-79(95)96)71(128)111-59(32-33-61(83)118)72(129)110-57(25-14-40-101-78(93)94)70(127)107-55(23-12-38-99-76(89)90)66(123)104-51(63(84)120)21-10-36-97-74(85)86/h3-5,17-18,28-31,44,51-60H,6-16,19-27,32-43,45,80-81H2,1-2H3,(H2,83,118)(H2,84,120)(H,103,119)(H,104,123)(H,105,122)(H,106,124)(H,107,127)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,121)(H4,85,86,97)(H4,87,88,98)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1" CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(OCc2cn(CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)nn2)cc1 CN(C#N)N(C)C(=O)C(Cc1ccccc1)NC(=O)c1ccc(OCc2cn(CCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O)nn2)cc1 VXZREZGWYRYSFH-ZJQPJSICSA-N . PDC_01296 "Neuropeptide Y derivative - 1-Fluoro-2-cyclooctyne-1-carboxylic acid + DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative) conjugate 1" Investigative . 2732.129 . C123H192FN39O31 1119.8 2730.463049 -10.2022 194 35 40 82 "InChI=1S/C123H192FN39O31/c1-6-71(4)101(116(191)152-91(62-95(127)170)111(186)149-88(57-70(2)3)112(187)155-102(72(5)165)117(192)147-85(23-17-44-141-122(133)134)107(182)146-86(38-39-94(126)169)109(184)145-84(22-16-43-140-121(131)132)108(183)148-87(104(128)179)59-74-28-34-78(167)35-29-74)154-113(188)89(60-75-30-36-79(168)37-31-75)150-110(185)90(61-76-63-135-69-142-76)151-106(181)83(21-15-42-139-120(129)130)143-96(171)25-10-8-13-41-137-105(180)82(144-114(189)92(68-164)153-115(190)93-24-18-47-162(93)118(193)80(125)58-73-26-32-77(166)33-27-73)20-11-14-48-163-103-81(156-157-163)19-9-7-12-40-123(103,124)119(194)138-46-45-136-97(172)64-158-49-51-159(65-98(173)174)53-55-161(67-100(177)178)56-54-160(52-50-158)66-99(175)176/h26-37,63,69-72,80,82-93,101-102,164-168H,6-25,38-62,64-68,125H2,1-5H3,(H2,126,169)(H2,127,170)(H2,128,179)(H,135,142)(H,136,172)(H,137,180)(H,138,194)(H,143,171)(H,144,189)(H,145,184)(H,146,182)(H,147,192)(H,148,183)(H,149,186)(H,150,185)(H,151,181)(H,152,191)(H,153,190)(H,154,188)(H,155,187)(H,173,174)(H,175,176)(H,177,178)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)/t71-,72+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,123?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCn1nnc2c1C(F)(C(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CCCCC2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCN=C(N)N)NC(=O)CCCCCNC(=O)C(CCCCn1nnc2c1C(F)(C(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CCCCC2)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O SNXQMJCDIOLXFP-QFRFTRQHSA-N . PDC_01297 "Neuropeptide Y derivative - 1-Fluoro-2-cyclooctyne-1-carboxylic acid + DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative) conjugate 2" Investigative . 2732.129 . C123H192FN39O31 1119.8 2730.463049 -10.2022 194 35 40 82 "InChI=1S/C123H192FN39O31/c1-6-71(4)101(116(191)152-91(62-95(127)170)111(186)149-88(57-70(2)3)112(187)155-102(72(5)165)117(192)147-85(23-17-44-141-122(133)134)107(182)146-86(38-39-94(126)169)109(184)145-84(22-16-43-140-121(131)132)108(183)148-87(104(128)179)59-74-28-34-78(167)35-29-74)154-113(188)89(60-75-30-36-79(168)37-31-75)150-110(185)90(61-76-63-135-69-142-76)151-106(181)83(21-15-42-139-120(129)130)143-96(171)25-10-8-13-41-137-105(180)82(144-114(189)92(68-164)153-115(190)93-24-18-47-162(93)118(193)80(125)58-73-26-32-77(166)33-27-73)20-11-14-48-163-103-81(156-157-163)19-9-7-12-40-123(103,124)119(194)138-46-45-136-97(172)64-158-49-51-159(65-98(173)174)53-55-161(67-100(177)178)56-54-160(52-50-158)66-99(175)176/h26-37,63,69-72,80,82-93,101-102,164-168H,6-25,38-62,64-68,125H2,1-5H3,(H2,126,169)(H2,127,170)(H2,128,179)(H,135,142)(H,136,172)(H,137,180)(H,138,194)(H,143,171)(H,144,189)(H,145,184)(H,146,182)(H,147,192)(H,148,183)(H,149,186)(H,150,185)(H,151,181)(H,152,191)(H,153,190)(H,154,188)(H,155,187)(H,173,174)(H,175,176)(H,177,178)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)/t71-,72+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,123?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCn1nnc2c1C(F)(C(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CCCCC2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCN=C(N)N)NC(=O)CCCCCNC(=O)C(CCCCn1nnc2c1C(F)(C(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CCCCC2)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O SNXQMJCDIOLXFP-QFRFTRQHSA-N . PDC_01298 Dipeptide 29 - Porphine derivative conjugate Investigative . 2020.38 . C108H130N24O16 518.2 2019.009664 13.04 148 10 30 44 "InChI=1S/C108H130N24O16/c1-21-57(9)89(101(137)117-93(61(13)25-5)105(141)145-17)113-97(133)81-53-129(125-121-81)69-37-29-33-65(49-69)85-73-41-43-75(109-73)86(66-34-30-38-70(50-66)130-54-82(122-126-130)98(134)114-90(58(10)22-2)102(138)118-94(62(14)26-6)106(142)146-18)77-45-47-79(111-77)88(68-36-32-40-72(52-68)132-56-84(124-128-132)100(136)116-92(60(12)24-4)104(140)120-96(64(16)28-8)108(144)148-20)80-48-46-78(112-80)87(76-44-42-74(85)110-76)67-35-31-39-71(51-67)131-55-83(123-127-131)99(135)115-91(59(11)23-3)103(139)119-95(63(15)27-7)107(143)147-19/h29-64,89-96,109,112H,21-28H2,1-20H3,(H,113,133)(H,114,134)(H,115,135)(H,116,136)(H,117,137)(H,118,138)(H,119,139)(H,120,140)/t57-,58-,59-,60-,61-,62-,63-,64-,89-,90-,91-,92-,93-,94-,95-,96-/m0/s1" CC[C@H](C)[C@H](NC(=O)c1cn(-c2cccc(-c3c4ccc([nH]4)c(-c4cccc(-n5cc(C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)[C@@H](C)CC)nn5)c4)c4nc(c(-c5cccc(-n6cc(C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)[C@@H](C)CC)nn6)c5)c5ccc([nH]5)c(-c5cccc(-n6cc(C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)[C@@H](C)CC)nn6)c5)c5nc3C=C5)C=C4)c2)nn1)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC CCC(C)C(NC(=O)c1cn(-c2cccc(-c3c4nc(c(-c5cccc(-n6cc(C(=O)NC(C(=O)NC(C(=O)OC)C(C)CC)C(C)CC)nn6)c5)c5ccc([nH]5)c(-c5cccc(-n6cc(C(=O)NC(C(=O)NC(C(=O)OC)C(C)CC)C(C)CC)nn6)c5)c5nc(c(-c6cccc(-n7cc(C(=O)NC(C(=O)NC(C(=O)OC)C(C)CC)C(C)CC)nn7)c6)c6ccc3[nH]6)C=C5)C=C4)c2)nn1)C(=O)NC(C(=O)OC)C(C)CC JUDUSOPBXJXVIU-ARFMKYDPSA-N . PDC_01299 "Nuclear localization sequences (NLS) 1 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1649.117 . C79H137N15O20S 494.33 1647.988503 6.33476 115 13 22 41 "InChI=1S/C79H137N15O20S/c1-47(2)59(68(102)110-74(6,7)8)92-66(100)55(36-26-30-42-86-73(106)114-78(18,19)20)89-65(99)56(37-31-43-82-69(81)93-115(107,108)61-49(4)48(3)60-51(50(61)5)45-79(21,22)109-60)90-63(97)53(34-24-28-40-84-71(104)112-76(12,13)14)87-62(96)52(33-23-27-39-83-70(103)111-75(9,10)11)88-64(98)54(35-25-29-41-85-72(105)113-77(15,16)17)91-67(101)57-38-32-44-94(57)58(95)46-80/h47,52-57,59H,23-46,80H2,1-22H3,(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,87,96)(H,88,98)(H,89,99)(H,90,97)(H,91,101)(H,92,100)(H3,81,82,93)/t52-,53-,54-,55-,56-,57-,59-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C2CCCN2C(=O)CN)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)OC(C)(C)C)C(C)C)c(C)c2c1OC(C)(C)C2 YFZUSHOBVKYRKV-FDWRCCRUSA-N . PDC_01300 Nuclear localization sequences (NLS) 2 - Porphine derivative conjugate Investigative . 3348.049 . C164H252N38O37 1148.33 3345.900561 0.65694 239 36 47 125 "InChI=1S/C164H252N38O37/c1-107(2)146(161(223)224)199-157(219)128(46-20-28-70-171)193-155(217)130(48-30-72-179-163(173)174)195-151(213)124(42-16-24-66-167)189-149(211)122(40-14-22-64-165)191-153(215)126(44-18-26-68-169)197-159(221)133-50-32-76-201(133)140(208)101-181-136(204)103-237-98-96-235-94-92-233-90-88-231-86-84-229-82-80-227-78-74-177-135(203)100-132(188-139(207)106-239-105-138(206)183-113-54-52-112(53-55-113)145-120-62-60-118(186-120)143(110-36-10-6-11-37-110)116-58-56-114(184-116)142(109-34-8-5-9-35-109)115-57-59-117(185-115)144(111-38-12-7-13-39-111)119-61-63-121(145)187-119)148(210)178-75-79-228-81-83-230-85-87-232-89-91-234-93-95-236-97-99-238-104-137(205)182-102-141(209)202-77-33-51-134(202)160(222)198-127(45-19-27-69-170)154(216)192-123(41-15-23-65-166)150(212)190-125(43-17-25-67-168)152(214)196-131(49-31-73-180-164(175)176)156(218)194-129(47-21-29-71-172)158(220)200-147(108(3)4)162(225)226/h5-13,34-39,52-63,107-108,122-134,146-147,186-187H,14-33,40-51,64-106,165-172H2,1-4H3,(H,177,203)(H,178,210)(H,181,204)(H,182,205)(H,183,206)(H,188,207)(H,189,211)(H,190,212)(H,191,215)(H,192,216)(H,193,217)(H,194,218)(H,195,213)(H,196,214)(H,197,221)(H,198,222)(H,199,219)(H,200,220)(H,223,224)(H,225,226)(H4,173,174,179)(H4,175,176,180)/t122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,146-,147-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCOCCOCCOCCOCCOCCOCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)CC(NC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCOCCOCCOCCOCCOCCOCC(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C)C(=O)O FXFUXTUTWCTKCC-MTBNDVHGSA-N . PDC_01301 Nuclear localization sequences (NLS) 1 - Porphine derivative conjugate Investigative . 3364.048 . C164H252N38O38 1162.56 3361.895476 0.3178 240 34 48 126 "InChI=1S/C164H252N38O38/c1-107(2)147(161(223)224)199-157(219)129(41-17-25-69-171)193-155(217)131(43-27-71-179-163(173)174)195-151(213)125(37-13-21-65-167)189-149(211)123(35-11-19-63-165)191-153(215)127(39-15-23-67-169)197-159(221)133-45-29-75-201(133)141(209)99-181-137(205)101-237-97-95-235-93-91-233-89-87-231-85-83-229-81-79-227-77-73-177-135(203)103-239-105-139(207)183-113-51-47-111(48-52-113)145-119-59-57-117(186-119)143(109-31-7-5-8-32-109)115-55-56-116(185-115)144(110-33-9-6-10-34-110)118-58-60-120(187-118)146(122-62-61-121(145)188-122)112-49-53-114(54-50-112)184-140(208)106-240-104-136(204)178-74-78-228-80-82-230-84-86-232-88-90-234-92-94-236-96-98-238-102-138(206)182-100-142(210)202-76-30-46-134(202)160(222)198-128(40-16-24-68-170)154(216)192-124(36-12-20-64-166)150(212)190-126(38-14-22-66-168)152(214)196-132(44-28-72-180-164(175)176)156(218)194-130(42-18-26-70-172)158(220)200-148(108(3)4)162(225)226/h5-10,31-34,47-62,107-108,123-134,147-148,186,188H,11-30,35-46,63-106,165-172H2,1-4H3,(H,177,203)(H,178,204)(H,181,205)(H,182,206)(H,183,207)(H,184,208)(H,189,211)(H,190,212)(H,191,215)(H,192,216)(H,193,217)(H,194,218)(H,195,213)(H,196,214)(H,197,221)(H,198,222)(H,199,219)(H,200,220)(H,223,224)(H,225,226)(H4,173,174,179)(H4,175,176,180)/t123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,147-,148-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccc(NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCC(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)cc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc2C=C4)C=C3)cc1)C(=O)O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccc(NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCC(=O)NCC(=O)N6CCCC6C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O AMOACNFEYFIRQW-GNGVIDBCSA-N . PDC_01302 Glu-AQ 1 - 9-Acridinecarboxylic acid conjugate Investigative . 789.899 . C37H51N13O7 336.52 789.403441 -2.5434 57 11 10 15 "InChI=1S/C37H51N13O7/c38-36(39)43-17-7-14-26-32(54)50-28(20-51)34(56)49-27(15-8-18-44-37(40)41)33(55)48-25(31(53)45-19-29(52)47-26)13-5-6-16-42-35(57)30-21-9-1-3-11-23(21)46-24-12-4-2-10-22(24)30/h1-4,9-12,25-28,51H,5-8,13-20H2,(H,42,57)(H,45,53)(H,47,52)(H,48,55)(H,49,56)(H,50,54)(H4,38,39,43)(H4,40,41,44)/t25-,26+,27+,28+/m1/s1" NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CCCCNC(=O)c2c3ccccc3nc3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC1=O NC(N)=NCCCC1NC(=O)CNC(=O)C(CCCCNC(=O)c2c3ccccc3nc3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC1=O IMOHBMBSXZKJEZ-UNFRKHOWSA-N . PDC_01303 Glu-AQ 2 - 2-Anthraquinonecarboxylic acid conjugate 1 Investigative . 1293.537 . C63H80N12O14S2 396.3 1292.535837 2.48682 91 10 16 18 "InChI=1S/C63H80N12O14S2/c1-32-34(3)54(36(5)43-28-62(7,8)88-52(32)43)90(84,85)74-60(64)67-25-15-20-45-57(81)69-31-49(77)72-47(21-16-26-68-61(65)75-91(86,87)55-35(4)33(2)53-44(37(55)6)29-63(9,10)89-53)59(83)73-46(58(82)70-30-48(76)71-45)19-13-14-24-66-56(80)38-22-23-41-42(27-38)51(79)40-18-12-11-17-39(40)50(41)78/h11-12,17-18,22-23,27,45-47H,13-16,19-21,24-26,28-31H2,1-10H3,(H,66,80)(H,69,81)(H,70,82)(H,71,76)(H,72,77)(H,73,83)(H3,64,67,74)(H3,65,68,75)/t45-,46+,47-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCNC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCNC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 PKCPTPJKCHRRCO-GJGJFQFFSA-N . PDC_01304 Glu-AQ 1 - 2-Anthraquinonecarboxylic acid conjugate 1 Investigative . 1379.671 . C68H90N12O15S2 405.53 1378.609002 3.67052 97 10 17 20 "InChI=1S/C68H90N12O15S2/c1-35-37(3)57(39(5)46-31-67(10,11)94-55(35)46)96(89,90)79-64(69)72-28-18-23-49-61(86)78-51(34-93-66(7,8)9)63(88)77-50(24-19-29-73-65(70)80-97(91,92)58-38(4)36(2)56-47(40(58)6)32-68(12,13)95-56)62(87)76-48(60(85)74-33-52(81)75-49)22-16-17-27-71-59(84)41-25-26-44-45(30-41)54(83)43-21-15-14-20-42(43)53(44)82/h14-15,20-21,25-26,30,48-51H,16-19,22-24,27-29,31-34H2,1-13H3,(H,71,84)(H,74,85)(H,75,81)(H,76,87)(H,77,88)(H,78,86)(H3,69,72,79)(H3,70,73,80)/t48-,49+,50+,51+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCNC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)[C@H](COC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCNC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)C(COC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 KAVXULVOPVLSNY-VLTLVFMNSA-N . PDC_01305 Glu-AQ 1 - 2-Anthraquinonecarboxylic acid conjugate Investigative . 818.893 . C38H50N12O9 357.77 818.3823712 -3.4694 59 11 11 15 "InChI=1S/C38H50N12O9/c39-37(40)44-15-5-10-26-34(57)50-28(19-51)36(59)49-27(11-6-16-45-38(41)42)35(58)48-25(33(56)46-18-29(52)47-26)9-3-4-14-43-32(55)20-12-13-23-24(17-20)31(54)22-8-2-1-7-21(22)30(23)53/h1-2,7-8,12-13,17,25-28,51H,3-6,9-11,14-16,18-19H2,(H,43,55)(H,46,56)(H,47,52)(H,48,58)(H,49,59)(H,50,57)(H4,39,40,44)(H4,41,42,45)/t25-,26-,27-,28-/m0/s1" NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC1=O NC(N)=NCCCC1NC(=O)CNC(=O)C(CCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC1=O CRLYEQKVSSXICN-LJWNLINESA-N . PDC_01306 Glu-AQ 2 - 2-Anthraquinonecarboxylic acid conjugate Investigative . 788.867 . C37H48N12O8 337.54 788.3718065 -2.8303 57 10 10 14 "InChI=1S/C37H48N12O8/c38-36(39)43-15-5-10-25-33(55)45-19-29(51)48-27(11-6-16-44-37(40)41)35(57)49-26(34(56)46-18-28(50)47-25)9-3-4-14-42-32(54)20-12-13-23-24(17-20)31(53)22-8-2-1-7-21(22)30(23)52/h1-2,7-8,12-13,17,25-27H,3-6,9-11,14-16,18-19H2,(H,42,54)(H,45,55)(H,46,56)(H,47,50)(H,48,51)(H,49,57)(H4,38,39,43)(H4,40,41,44)/t25-,26+,27-/m0/s1" NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O NC(N)=NCCCC1NC(=O)CNC(=O)C(CCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC1=O YPDHVOZLXILGHY-VJGNERBWSA-N . PDC_01307 Glu-AQ 3 - 2-Anthraquinonecarboxylic acid conjugate Investigative . 860.93 . C40H52N12O10 374.84 860.3929359 -2.5969 62 11 11 17 "InChI=1S/C40H52N12O10/c41-39(42)46-17-5-10-27-36(60)52-29(14-15-31(54)55)38(62)51-28(11-6-18-47-40(43)44)37(61)50-26(35(59)48-20-30(53)49-27)9-3-4-16-45-34(58)21-12-13-24-25(19-21)33(57)23-8-2-1-7-22(23)32(24)56/h1-2,7-8,12-13,19,26-29H,3-6,9-11,14-18,20H2,(H,45,58)(H,48,59)(H,49,53)(H,50,61)(H,51,62)(H,52,60)(H,54,55)(H4,41,42,46)(H4,43,44,47)/t26-,27+,28+,29+/m1/s1" NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC1=O NC(N)=NCCCC1NC(=O)CNC(=O)C(CCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC1=O PZBYCXMZSBQBDE-VVZGZWEYSA-N . PDC_01309 Glu-AQ 4 - 2-Anthraquinonecarboxylic acid conjugate Investigative . 821.893 . C38H51N11O10 365.97 821.3820368 -2.4931 59 11 11 24 "InChI=1S/C38H51N11O10/c39-37(40)44-16-6-10-26(34(57)46-19-30(52)53)48-36(59)28(20-50)49-35(58)27(11-7-17-45-38(41)42)47-29(51)12-2-1-5-15-43-33(56)21-13-14-24-25(18-21)32(55)23-9-4-3-8-22(23)31(24)54/h3-4,8-9,13-14,18,26-28,50H,1-2,5-7,10-12,15-17,19-20H2,(H,43,56)(H,46,57)(H,47,51)(H,48,59)(H,49,58)(H,52,53)(H4,39,40,44)(H4,41,42,45)/t26-,27-,28-/m0/s1" NC(N)=NCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O NC(N)=NCCCC(NC(=O)CCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O OHIXDHPFGYJAOC-KCHLEUMXSA-N . PDC_01310 "Glu-AQ 2 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 1" Investigative . 1059.327 . C48H74N12O11S2 359.08 1058.504143 0.24012 73 10 14 16 "InChI=1S/C48H74N12O11S2/c1-25-27(3)40(29(5)31-21-47(7,8)70-38(25)31)72(66,67)59-45(50)52-19-13-16-33-42(63)54-24-37(62)57-35(44(65)58-34(15-11-12-18-49)43(64)55-23-36(61)56-33)17-14-20-53-46(51)60-73(68,69)41-28(4)26(2)39-32(30(41)6)22-48(9,10)71-39/h33-35H,11-24,49H2,1-10H3,(H,54,63)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H3,50,52,59)(H3,51,53,60)/t33-,34+,35-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 DVGYNSLYPYFLQP-XFQWPLCWSA-N . PDC_01311 "Glu-AQ 2 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1159.444 . C53H82N12O13S2 371.39 1158.556573 1.80612 80 10 15 17 "InChI=1S/C53H82N12O13S2/c1-28-30(3)43(32(5)34-24-52(10,11)76-41(28)34)79(72,73)64-48(54)56-22-16-19-36-45(68)59-27-40(67)62-38(47(70)63-37(46(69)60-26-39(66)61-36)18-14-15-21-58-50(71)78-51(7,8)9)20-17-23-57-49(55)65-80(74,75)44-31(4)29(2)42-35(33(44)6)25-53(12,13)77-42/h36-38H,14-27H2,1-13H3,(H,58,71)(H,59,68)(H,60,69)(H,61,66)(H,62,67)(H,63,70)(H3,54,56,64)(H3,55,57,65)/t36-,37+,38-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 VWIDQNOSRGBBHB-VYSOZWTASA-N . PDC_01312 "Glu-AQ 5 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1177.459 . C53H84N12O14S2 405.61 1176.567137 1.71962 81 11 16 26 "InChI=1S/C53H84N12O14S2/c1-28-30(3)43(32(5)34-24-52(10,11)77-41(28)34)80(73,74)64-48(55)57-22-16-19-36(61-39(66)26-54)45(68)60-27-40(67)62-37(46(69)63-38(47(70)71)18-14-15-21-59-50(72)79-51(7,8)9)20-17-23-58-49(56)65-81(75,76)44-31(4)29(2)42-35(33(44)6)25-53(12,13)78-42/h36-38H,14-27,54H2,1-13H3,(H,59,72)(H,60,68)(H,61,66)(H,62,67)(H,63,69)(H,70,71)(H3,55,57,64)(H3,56,58,65)/t36-,37-,38+/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)CN)C(=O)NCC(=O)NC(CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 GBTRTBSUTMHCLK-XEZIGOATSA-N . PDC_01313 "Glu-AQ 3 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 1" Investigative . 1421.708 . C70H92N12O16S2 422.6 1420.619567 3.97732 100 10 18 21 "InChI=1S/C70H92N12O16S2/c1-36-38(3)59(40(5)47-33-69(10,11)97-57(36)47)99(92,93)81-66(71)74-30-18-23-50-63(89)80-52(27-28-54(84)96-68(7,8)9)65(91)79-51(24-19-31-75-67(72)82-100(94,95)60-39(4)37(2)58-48(41(60)6)34-70(12,13)98-58)64(90)78-49(62(88)76-35-53(83)77-50)22-16-17-29-73-61(87)42-25-26-45-46(32-42)56(86)44-21-15-14-20-43(44)55(45)85/h14-15,20-21,25-26,32,49-52H,16-19,22-24,27-31,33-35H2,1-13H3,(H,73,87)(H,76,88)(H,77,83)(H,78,90)(H,79,91)(H,80,89)(H3,71,74,81)(H3,72,75,82)/t49-,50+,51+,52+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCNC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCNC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)C(CCC(=O)OC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 YDXXJAXBAKBCPU-DPTQDJQGSA-N . PDC_01314 "Glu-AQ 3 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 2" Investigative . 1187.498 . C55H86N12O13S2 385.38 1186.587873 1.73062 82 10 16 19 "InChI=1S/C55H86N12O13S2/c1-29-31(3)45(33(5)35-26-54(10,11)79-43(29)35)81(74,75)66-51(57)59-24-16-19-38-48(71)65-40(21-22-42(69)78-53(7,8)9)50(73)64-39(49(72)63-37(18-14-15-23-56)47(70)61-28-41(68)62-38)20-17-25-60-52(58)67-82(76,77)46-32(4)30(2)44-36(34(46)6)27-55(12,13)80-44/h37-40H,14-28,56H2,1-13H3,(H,61,70)(H,62,68)(H,63,72)(H,64,73)(H,65,71)(H3,57,59,66)(H3,58,60,67)/t37-,38+,39+,40+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)C(CCC(=O)OC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 RXMRLDNRKYDYTM-BSUMSBOOSA-N . PDC_01315 "Glu-AQ 3 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 3" Investigative . 1287.615 . C60H94N12O15S2 397.69 1286.640302 3.29662 89 10 17 20 "InChI=1S/C60H94N12O15S2/c1-32-34(3)48(36(5)38-29-59(13,14)85-46(32)38)88(80,81)71-54(61)63-27-19-22-41-51(76)70-43(24-25-45(74)84-57(7,8)9)53(78)69-42(52(77)68-40(50(75)66-31-44(73)67-41)21-17-18-26-65-56(79)87-58(10,11)12)23-20-28-64-55(62)72-89(82,83)49-35(4)33(2)47-39(37(49)6)30-60(15,16)86-47/h40-43H,17-31H2,1-16H3,(H,65,79)(H,66,75)(H,67,73)(H,68,77)(H,69,78)(H,70,76)(H3,61,63,71)(H3,62,64,72)/t40-,41+,42+,43+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)C(CCC(=O)OC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 KQCZGKBNLOMYTJ-NCZZEDDZSA-N . PDC_01316 "Glu-AQ 6 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1305.63 . C60H96N12O16S2 431.91 1304.650867 3.21012 90 11 18 29 "InChI=1S/C60H96N12O16S2/c1-32-34(3)48(36(5)38-29-59(13,14)86-46(32)38)89(81,82)71-54(62)64-27-19-22-40(67-44(73)31-61)50(75)69-42(24-25-45(74)85-57(7,8)9)52(77)68-41(51(76)70-43(53(78)79)21-17-18-26-66-56(80)88-58(10,11)12)23-20-28-65-55(63)72-90(83,84)49-35(4)33(2)47-39(37(49)6)30-60(15,16)87-47/h40-43H,17-31,61H2,1-16H3,(H,66,80)(H,67,73)(H,68,77)(H,69,75)(H,70,76)(H,78,79)(H3,62,64,71)(H3,63,65,72)/t40-,41-,42-,43+/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)CN)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 WMBLWFAOWHLHBG-VEGQPAGDSA-N . PDC_01317 "Glu-AQ 1 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate 1" Investigative . 1145.461 . C53H84N12O12S2 368.31 1144.577308 1.42382 79 10 15 18 "InChI=1S/C53H84N12O12S2/c1-28-30(3)43(32(5)34-24-52(10,11)76-41(28)34)78(71,72)64-49(55)57-22-16-19-37-46(68)63-39(27-75-51(7,8)9)48(70)62-38(47(69)61-36(18-14-15-21-54)45(67)59-26-40(66)60-37)20-17-23-58-50(56)65-79(73,74)44-31(4)29(2)42-35(33(44)6)25-53(12,13)77-42/h36-39H,14-27,54H2,1-13H3,(H,59,67)(H,60,66)(H,61,69)(H,62,70)(H,63,68)(H3,55,57,64)(H3,56,58,65)/t36-,37+,38+,39+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)[C@H](COC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)C(COC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 PGGVHSVHLMAPTD-QRIZJJBVSA-N . PDC_01318 "Glu-AQ 1 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1245.578 . C58H92N12O14S2 380.62 1244.629738 2.98982 86 10 16 19 "InChI=1S/C58H92N12O14S2/c1-31-33(3)46(35(5)37-27-57(13,14)82-44(31)37)85(77,78)69-52(59)61-25-19-22-40-49(73)68-42(30-81-55(7,8)9)51(75)67-41(50(74)66-39(48(72)64-29-43(71)65-40)21-17-18-24-63-54(76)84-56(10,11)12)23-20-26-62-53(60)70-86(79,80)47-34(4)32(2)45-38(36(47)6)28-58(15,16)83-45/h39-42H,17-30H2,1-16H3,(H,63,76)(H,64,72)(H,65,71)(H,66,74)(H,67,75)(H,68,73)(H3,59,61,69)(H3,60,62,70)/t39-,40+,41+,42+/m1/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@@H]2NC(=O)CNC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)[C@H](COC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC2NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCN=C(N)NS(=O)(=O)c3c(C)c(C)c4c(c3C)CC(C)(C)O4)NC(=O)C(COC(C)(C)C)NC2=O)c(C)c2c1OC(C)(C)C2 CNVCRSVENHBZRX-IYHZCDIESA-N . PDC_01319 "Glu-AQ 7 - 2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide conjugate" Investigative . 1263.593 . C58H94N12O15S2 414.84 1262.640302 2.90332 87 11 17 28 "InChI=1S/C58H94N12O15S2/c1-31-33(3)46(35(5)37-27-57(13,14)83-44(31)37)86(78,79)69-52(60)62-25-19-22-39(65-43(71)29-59)48(72)68-42(30-82-55(7,8)9)50(74)66-40(49(73)67-41(51(75)76)21-17-18-24-64-54(77)85-56(10,11)12)23-20-26-63-53(61)70-87(80,81)47-34(4)32(2)45-38(36(47)6)28-58(15,16)84-45/h39-42H,17-30,59H2,1-16H3,(H,64,77)(H,65,71)(H,66,74)(H,67,73)(H,68,72)(H,75,76)(H3,60,62,69)(H3,61,63,70)/t39-,40-,41+,42-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(N)=NCCCC(NC(=O)CN)C(=O)NC(COC(C)(C)C)C(=O)NC(CCCN=C(N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 JFZAMVYCHXOGIY-GFUJKPJOSA-N . PDC_01320 Dipeptide 30 - N-Norgalanthamine conjugate Investigative . 588.532 . C30H35Cl2N3O5 100.13 587.1953766 4.6953 40 3 6 7 "InChI=1S/C30H35Cl2N3O5/c1-16(2)26(34-28(37)17(3)33-19-6-7-21(31)22(32)13-19)29(38)35-12-11-30-10-9-20(36)14-24(30)40-27-23(39-4)8-5-18(15-35)25(27)30/h5-10,13,16-17,20,24,26,33,36H,11-12,14-15H2,1-4H3,(H,34,37)/t17?,20-,24-,26-,30-/m0/s1" COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)[C@@H](NC(=O)C(C)Nc1ccc(Cl)c(Cl)c1)C(C)C)C2 COc1ccc2c3c1OC1CC(O)C=CC31CCN(C(=O)C(NC(=O)C(C)Nc1ccc(Cl)c(Cl)c1)C(C)C)C2 RCLWYZGAAWDPHN-UXSIKIFBSA-N . PDC_01321 Dipeptide 31 - N-Norgalanthamine conjugate Investigative . 636.576 . C34H35Cl2N3O5 100.13 635.1953766 5.282 44 3 6 8 "InChI=1S/C34H35Cl2N3O5/c1-20(37-23-9-10-25(35)26(36)17-23)32(41)38-27(16-21-6-4-3-5-7-21)33(42)39-15-14-34-13-12-24(40)18-29(34)44-31-28(43-2)11-8-22(19-39)30(31)34/h3-13,17,20,24,27,29,37,40H,14-16,18-19H2,1-2H3,(H,38,41)/t20?,24-,27-,29-,34-/m0/s1" COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Nc1ccc(Cl)c(Cl)c1)C2 COc1ccc2c3c1OC1CC(O)C=CC31CCN(C(=O)C(Cc1ccccc1)NC(=O)C(C)Nc1ccc(Cl)c(Cl)c1)C2 UNIKGGIQHZNXHC-YLSPKMTOSA-N . PDC_01322 Tripeptide 65 - N-Norgalanthamine conjugate Investigative . 673.638 . C34H42Cl2N4O6 118.23 672.2481404 4.8557 46 3 8 11 "InChI=1S/C34H42Cl2N4O6/c1-19(2)14-26(39-32(42)20(3)38-22-7-8-24(35)25(36)15-22)33(43)37-17-29(41)45-23-10-11-34-12-13-40(4)18-21-6-9-27(44-5)31(30(21)34)46-28(34)16-23/h6-11,15,19-20,23,26,28,38H,12-14,16-18H2,1-5H3,(H,37,43)(H,39,42)/t20?,23-,26-,28-,34-/m0/s1" COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C(C)Nc4ccc(Cl)c(Cl)c4)C=C[C@@]31CCN(C)C2 COc1ccc2c3c1OC1CC(OC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)Nc4ccc(Cl)c(Cl)c4)C=CC31CCN(C)C2 UJOGDNCJXORVPW-DRNTVJHBSA-N . PDC_01323 Tripeptide 66 - N-Norgalanthamine conjugate Investigative . 659.611 . C33H40Cl2N4O6 118.23 658.2324904 4.4656 45 3 8 10 "InChI=1S/C33H40Cl2N4O6/c1-18(2)29(38-31(41)19(3)37-21-7-8-23(34)24(35)14-21)32(42)36-16-27(40)44-22-10-11-33-12-13-39(4)17-20-6-9-25(43-5)30(28(20)33)45-26(33)15-22/h6-11,14,18-19,22,26,29,37H,12-13,15-17H2,1-5H3,(H,36,42)(H,38,41)/t19?,22-,26-,29-,33-/m0/s1" COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)CNC(=O)[C@@H](NC(=O)C(C)Nc4ccc(Cl)c(Cl)c4)C(C)C)C=C[C@@]31CCN(C)C2 COc1ccc2c3c1OC1CC(OC(=O)CNC(=O)C(NC(=O)C(C)Nc4ccc(Cl)c(Cl)c4)C(C)C)C=CC31CCN(C)C2 PCWUTCRYCFBMKO-CJXIELITSA-N . PDC_01324 Tripeptide 67 - N-Norgalanthamine conjugate Investigative . 707.655 . C37H40Cl2N4O6 118.23 706.2324904 5.0523 49 3 8 11 "InChI=1S/C37H40Cl2N4O6/c1-22(41-25-10-11-27(38)28(39)18-25)35(45)42-29(17-23-7-5-4-6-8-23)36(46)40-20-32(44)48-26-13-14-37-15-16-43(2)21-24-9-12-30(47-3)34(33(24)37)49-31(37)19-26/h4-14,18,22,26,29,31,41H,15-17,19-21H2,1-3H3,(H,40,46)(H,42,45)/t22?,26-,29-,31-,37-/m0/s1" COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)C(C)Nc4ccc(Cl)c(Cl)c4)C=C[C@@]31CCN(C)C2 COc1ccc2c3c1OC1CC(OC(=O)CNC(=O)C(Cc4ccccc4)NC(=O)C(C)Nc4ccc(Cl)c(Cl)c4)C=CC31CCN(C)C2 KPGKITPLDSQLML-AIZYXFNUSA-N . PDC_01325 Dipeptide 32 - N-Norgalanthamine conjugate Investigative . 560.478 . C28H31Cl2N3O5 89.13 559.1640765 4.3248 38 2 7 7 "InChI=1S/C28H31Cl2N3O5/c1-16(32-18-5-6-20(29)21(30)12-18)27(35)31-14-24(34)37-19-8-9-28-10-11-33(2)15-17-4-7-22(36-3)26(25(17)28)38-23(28)13-19/h4-9,12,16,19,23,32H,10-11,13-15H2,1-3H3,(H,31,35)/t16?,19-,23-,28-/m0/s1" COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)CNC(=O)C(C)Nc4ccc(Cl)c(Cl)c4)C=C[C@@]31CCN(C)C2 COc1ccc2c3c1OC1CC(OC(=O)CNC(=O)C(C)Nc4ccc(Cl)c(Cl)c4)C=CC31CCN(C)C2 OTEIMDWQSNAATC-MSWTWEBSSA-N . PDC_01326 Dipeptide 33 - N-Norgalanthamine conjugate Investigative . 444.528 . C24H32N2O6 86.33 444.2260367 2.9259 32 1 7 4 "InChI=1S/C24H32N2O6/c1-23(2,3)32-22(28)25-13-19(27)30-16-8-9-24-10-11-26(4)14-15-6-7-17(29-5)21(20(15)24)31-18(24)12-16/h6-9,16,18H,10-14H2,1-5H3,(H,25,28)/t16-,18-,24-/m0/s1" COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)CNC(=O)OC(C)(C)C)C=C[C@@]31CCN(C)C2 COc1ccc2c3c1OC1CC(OC(=O)CNC(=O)OC(C)(C)C)C=CC31CCN(C)C2 GCVXOCHKVIUBHL-KEWLPNKHSA-N . PDC_01327 "SFFYLRS - 1,3-Diazido-2,4,5-trifluoro-6-nitrobenzene conjugate" Investigative . 1150.143 . C51H62F3N15O13 443.94 1149.460362 0.79155 82 15 16 32 "InChI=1S/C51H62F3N15O13/c1-26(2)20-32(45(74)59-31(14-9-19-58-51(55)56)44(73)64-37(25-71)50(79)80)60-46(75)35(23-29-15-17-30(72)18-16-29)62-47(76)33(21-27-10-5-3-6-11-27)61-48(77)34(22-28-12-7-4-8-13-28)63-49(78)36(24-70)65-66-42-40(54)41(67-68-57)38(52)39(53)43(42)69(81)82/h3-8,10-13,15-18,26,31-37,65-66,70-72H,9,14,19-25H2,1-2H3,(H,59,74)(H,60,75)(H,61,77)(H,62,76)(H,63,78)(H,64,73)(H,79,80)(H4,55,56,58)/t31-,32-,33-,34-,35-,36-,37-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NNc1c(F)c([N-][N+]#N)c(F)c(F)c1[N+](=O)[O-])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NNc1c(F)c([N-][N+]#N)c(F)c(F)c1[N+](=O)[O-])C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)O GNGCEEDNLAMHHE-PEAOEFARSA-N . PDC_01328 "Octarginin 1 - (8S,10S)-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(1-hydrazonoethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-Naphthacenedione conjugate" Investigative . 1919.2 . C80H135N37O19 1007.34 1918.073495 -10.49064 136 40 30 57 "InChI=1S/C80H135N37O19/c1-36-58(119)41(82)33-53(135-36)136-51-35-80(133,34-39-55(51)62(123)57-56(60(39)121)59(120)38-13-4-22-50(134-3)54(38)61(57)122)37(2)116-117-64(125)40(81)23-24-52(118)108-43(15-6-26-101-73(86)87)65(126)110-45(17-8-28-103-75(90)91)67(128)112-47(19-10-30-105-77(94)95)69(130)114-49(21-12-32-107-79(98)99)71(132)115-48(20-11-31-106-78(96)97)70(131)113-46(18-9-29-104-76(92)93)68(129)111-44(16-7-27-102-74(88)89)66(127)109-42(63(83)124)14-5-25-100-72(84)85/h4,13,22,36,40-49,51,53,58,119,121,123,133H,5-12,14-21,23-35,81-82H2,1-3H3,(H2,83,124)(H,108,118)(H,109,127)(H,110,126)(H,111,129)(H,112,128)(H,113,131)(H,114,130)(H,115,132)(H,117,125)(H4,84,85,100)(H4,86,87,101)(H4,88,89,102)(H4,90,91,103)(H4,92,93,104)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,51-,53-,58+,80-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=NNC(=O)[C@@H](N)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)C(N)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)CC3OC1CC(N)C(O)C(C)O1 GOZMXACJYDJKIH-CEOJWSOLSA-N . PDC_01329 "Hexarginin 1 - (8S,10S)-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(1-hydrazonoethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-Naphthacenedione conjugate" Investigative . 1606.822 . C68H111N29O17 825.34 1605.871273 -7.98678 114 32 26 45 "InChI=1S/C68H111N29O17/c1-30-50(99)35(70)27-45(113-30)114-43-29-68(111,28-33-47(43)54(103)49-48(52(33)101)51(100)32-11-4-18-42(112-3)46(32)53(49)102)31(2)96-97-56(105)34(69)19-20-44(98)90-37(13-6-22-85-63(74)75)57(106)92-39(15-8-24-87-65(78)79)59(108)94-41(17-10-26-89-67(82)83)61(110)95-40(16-9-25-88-66(80)81)60(109)93-38(14-7-23-86-64(76)77)58(107)91-36(55(71)104)12-5-21-84-62(72)73/h4,11,18,30,34-41,43,45,50,99,101,103,111H,5-10,12-17,19-29,69-70H2,1-3H3,(H2,71,104)(H,90,98)(H,91,107)(H,92,106)(H,93,109)(H,94,108)(H,95,110)(H,97,105)(H4,72,73,84)(H4,74,75,85)(H4,76,77,86)(H4,78,79,87)(H4,80,81,88)(H4,82,83,89)/t30-,34-,35-,36-,37-,38-,39-,40-,41-,43-,45-,50+,68-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=NNC(=O)[C@@H](N)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)C(N)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)CC3OC1CC(N)C(O)C(C)O1 FKAHGZJFFHJWCC-BYLSLLCYSA-N . PDC_01330 "Octarginin 2 - (8S,10S)-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(1-hydrazonoethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-Naphthacenedione conjugate 1" Investigative . 1849.105 . C77H129N35O19 961.45 1848.020397 -9.69774 131 38 29 55 "InChI=1S/C77H129N35O19/c1-35-56(114)39(78)31-51(130-35)131-49-33-77(127,32-38-53(49)60(118)55-54(58(38)116)57(115)37-13-4-22-48(128-3)52(37)59(55)117)36(2)112-129-34-50(113)104-41(15-6-24-97-70(82)83)62(120)106-43(17-8-26-99-72(86)87)64(122)108-45(19-10-28-101-74(90)91)66(124)110-47(21-12-30-103-76(94)95)68(126)111-46(20-11-29-102-75(92)93)67(125)109-44(18-9-27-100-73(88)89)65(123)107-42(16-7-25-98-71(84)85)63(121)105-40(61(79)119)14-5-23-96-69(80)81/h4,13,22,35,39-47,49,51,56,114,116,118,127H,5-12,14-21,23-34,78H2,1-3H3,(H2,79,119)(H,104,113)(H,105,121)(H,106,120)(H,107,123)(H,108,122)(H,109,125)(H,110,124)(H,111,126)(H4,80,81,96)(H4,82,83,97)(H4,84,85,98)(H4,86,87,99)(H4,88,89,100)(H4,90,91,101)(H4,92,93,102)(H4,94,95,103)/t35-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,51-,56+,77-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=NOCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NOCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)CC3OC1CC(N)C(O)C(C)O1 TWIMYQXOOLNTBX-RPBGWAILSA-N . PDC_01331 "Hexarginin 2 - (8S,10S)-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(1-hydrazonoethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-Naphthacenedione conjugate 1" Investigative . 1536.727 . C65H105N27O17 779.45 1535.818175 -7.19388 109 30 25 43 "InChI=1S/C65H105N27O17/c1-29-48(94)33(66)25-43(108-29)109-41-27-65(105,26-32-45(41)52(98)47-46(50(32)96)49(95)31-11-4-18-40(106-3)44(31)51(47)97)30(2)92-107-28-42(93)86-35(13-6-20-81-60(70)71)54(100)88-37(15-8-22-83-62(74)75)56(102)90-39(17-10-24-85-64(78)79)58(104)91-38(16-9-23-84-63(76)77)57(103)89-36(14-7-21-82-61(72)73)55(101)87-34(53(67)99)12-5-19-80-59(68)69/h4,11,18,29,33-39,41,43,48,94,96,98,105H,5-10,12-17,19-28,66H2,1-3H3,(H2,67,99)(H,86,93)(H,87,101)(H,88,100)(H,89,103)(H,90,102)(H,91,104)(H4,68,69,80)(H4,70,71,81)(H4,72,73,82)(H4,74,75,83)(H4,76,77,84)(H4,78,79,85)/t29-,33-,34-,35-,36-,37-,38-,39-,41-,43-,48+,65-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=NOCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NOCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)CC3OC1CC(N)C(O)C(C)O1 PZWKKKBEKIFZJD-XFDIIQARSA-N . PDC_01332 "Octarginin 2 - (8S,10S)-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(1-hydrazonoethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-Naphthacenedione conjugate 2" Investigative . 1872.095 . C79H126N34O20 960.01 1870.988762 -9.45614 133 38 30 55 "InChI=1S/C79H126N34O20/c1-34-56(115)46(31-49(132-34)133-48-33-79(130,35(2)114)32-37-51(48)60(119)53-52(58(37)117)57(116)36-13-4-22-47(131-3)50(36)59(53)118)106-55-54(61(120)62(55)121)105-39(15-6-24-98-72(83)84)64(123)108-41(17-8-26-100-74(87)88)66(125)110-43(19-10-28-102-76(91)92)68(127)112-45(21-12-30-104-78(95)96)70(129)113-44(20-11-29-103-77(93)94)69(128)111-42(18-9-27-101-75(89)90)67(126)109-40(16-7-25-99-73(85)86)65(124)107-38(63(80)122)14-5-23-97-71(81)82/h4,13,22,34,38-46,48-49,56,105-106,115,117,119,130H,5-12,14-21,23-33H2,1-3H3,(H2,80,122)(H,107,124)(H,108,123)(H,109,126)(H,110,125)(H,111,128)(H,112,127)(H,113,129)(H4,81,82,97)(H4,83,84,98)(H4,85,86,99)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,48-,49-,56+,79-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](Nc2c(N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)c2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(Nc2c(NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)c2=O)C(O)C(C)O1 RJGPGHDWZXACMH-ZCFQWAHYSA-N . PDC_01333 "Hexarginin 2 - (8S,10S)-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(1-hydrazonoethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-Naphthacenedione conjugate" Investigative . 1559.717 . C67H102N26O18 778.01 1558.78654 -6.95228 111 30 26 43 "InChI=1S/C67H102N26O18/c1-28-48(95)38(25-41(110-28)111-40-27-67(108,29(2)94)26-31-43(40)52(99)45-44(50(31)97)49(96)30-11-4-18-39(109-3)42(30)51(45)98)88-47-46(53(100)54(47)101)87-33(13-6-20-82-62(71)72)56(103)90-35(15-8-22-84-64(75)76)58(105)92-37(17-10-24-86-66(79)80)60(107)93-36(16-9-23-85-65(77)78)59(106)91-34(14-7-21-83-63(73)74)57(104)89-32(55(68)102)12-5-19-81-61(69)70/h4,11,18,28,32-38,40-41,48,87-88,95,97,99,108H,5-10,12-17,19-27H2,1-3H3,(H2,68,102)(H,89,104)(H,90,103)(H,91,106)(H,92,105)(H,93,107)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H4,77,78,85)(H4,79,80,86)/t28-,32-,33-,34-,35-,36-,37-,38-,40-,41-,48+,67-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](Nc2c(N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)c2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(Nc2c(NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)c2=O)C(O)C(C)O1 QNKWGAGYCSJJSF-ZHIZGEOPSA-N . PDC_01334 "GGGPKKKRKVGG - (T-4)-[4-[(3,5-dimethyl-1H-pyrrol-2-yl-κN)(3,5-dimethyl-2H-pyrrol-2-ylidene-κN)methyl]phenolato]difluoro-boron conjugate" Investigative . . . . . . . . . . . . . . . . PDC_01335 "GGGPKKKXKVGG - (T-4)-[4-[(3,5-dimethyl-1H-pyrrol-2-yl-κN)(3,5-dimethyl-2H-pyrrol-2-ylidene-κN)methyl]phenolato]difluoro-boron conjugate" Investigative . . . . . . . . . . . . . . . . PDC_01336 "GGGPKKKRKVGG - 2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonic acid conjugate" Investigative . 1914.346 . C89H148N20O24S 628.1 1913.069607 2.11383 134 19 25 53 "InChI=1S/C89H148N20O24S/c1-21-22-23-40-65(111)98-49-66(112)99-50-67(113)100-52-69(115)109-46-33-39-63(109)78(121)106-60(36-26-30-43-95-83(125)132-87(13,14)15)75(118)103-58(34-24-28-41-93-81(123)130-85(7,8)9)73(116)102-59(35-25-29-42-94-82(124)131-86(10,11)12)74(117)105-62(38-32-45-92-80(91)108-134(127,128)72-55(5)54(4)71-57(56(72)6)47-89(19,20)129-71)76(119)104-61(37-27-31-44-96-84(126)133-88(16,17)18)77(120)107-70(53(2)3)79(122)101-51-68(114)97-48-64(90)110/h1,53,58-63,70H,22-52H2,2-20H3,(H2,90,110)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H,97,114)(H,98,111)(H,99,112)(H,100,113)(H,101,122)(H,102,116)(H,103,118)(H,104,119)(H,105,117)(H,106,121)(H,107,120)(H3,91,92,108)/t58-,59-,60-,61-,62-,63-,70-/m0/s1" C#CCCCC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(N)=O)C(C)C C#CCCCC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCC(=O)NCC(N)=O)C(C)C GBPDLUCWWQEYIK-FGCSMSQJSA-N . PDC_01337 "GGGPKKKXKVGG - 2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonic acid conjugate 1" Investigative . 2500.058 . C124H183N27O26S 727.85 2498.35483 8.55293 178 20 33 69 "InChI=1S/C124H183N27O26S/c1-79(2)104(113(165)136-75-102(157)132-72-97(125)152)142-111(163)93(55-36-40-67-131-118(169)176-122(15,16)17)139-110(162)94(56-43-68-127-114(126)146-178(170,171)106-81(4)80(3)105-89(82(106)5)71-123(18,19)172-105)140-108(160)91(53-34-38-65-129-116(167)174-120(9,10)11)137-107(159)90(52-33-37-64-128-115(166)173-119(6,7)8)138-109(161)92(54-35-39-66-130-117(168)175-121(12,13)14)141-112(164)96-57-44-70-150(96)103(158)76-135-101(156)74-134-100(155)73-133-98(153)59-42-51-87-77-151(148-143-87)88-62-60-83(61-63-88)95-78-149(147-144-95)69-41-22-20-21-32-58-99(154)145-177-124(84-45-26-23-27-46-84,85-47-28-24-29-48-85)86-49-30-25-31-50-86/h23-31,45-50,60-63,77-79,90-94,96,104H,20-22,32-44,51-59,64-76H2,1-19H3,(H2,125,152)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,157)(H,133,153)(H,134,155)(H,135,156)(H,136,165)(H,137,159)(H,138,161)(H,139,162)(H,140,160)(H,141,164)(H,142,163)(H,145,154)(H3,126,127,146)/t90-,91-,92-,93-,94-,96-,104-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)CNC(=O)CCCc2cn(-c3ccc(-c4cn(CCCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3)nn2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)CNC(=O)CCCc2cn(-c3ccc(-c4cn(CCCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3)nn2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCC(=O)NCC(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 VMJXJMLMOGFFSS-PADOMFKYSA-N . PDC_01338 "GGGPKKKXKVGG - 2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonic acid conjugate 2" Investigative . 2486.031 . C123H181N27O26S 727.85 2484.33918 8.16283 177 20 33 68 "InChI=1S/C123H181N27O26S/c1-78(2)103(112(164)135-74-101(156)131-71-96(124)151)141-110(162)92(54-35-39-66-130-117(168)175-121(15,16)17)138-109(161)93(55-42-67-126-113(125)145-177(169,170)105-80(4)79(3)104-88(81(105)5)70-122(18,19)171-104)139-107(159)90(52-33-37-64-128-115(166)173-119(9,10)11)136-106(158)89(51-32-36-63-127-114(165)172-118(6,7)8)137-108(160)91(53-34-38-65-129-116(167)174-120(12,13)14)140-111(163)95-56-43-69-149(95)102(157)75-134-100(155)73-133-99(154)72-132-97(152)58-41-50-86-76-150(147-142-86)87-61-59-82(60-62-87)94-77-148(146-143-94)68-40-21-20-31-57-98(153)144-176-123(83-44-25-22-26-45-83,84-46-27-23-28-47-84)85-48-29-24-30-49-85/h22-30,44-49,59-62,76-78,89-93,95,103H,20-21,31-43,50-58,63-75H2,1-19H3,(H2,124,151)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,156)(H,132,152)(H,133,154)(H,134,155)(H,135,164)(H,136,158)(H,137,160)(H,138,161)(H,139,159)(H,140,163)(H,141,162)(H,144,153)(H3,125,126,145)/t89-,90-,91-,92-,93-,95-,103-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)CNC(=O)CCCc2cn(-c3ccc(-c4cn(CCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3)nn2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)CNC(=O)CCCc2cn(-c3ccc(-c4cn(CCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3)nn2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCC(=O)NCC(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 RUCJKJNGBWAXLB-BMVLLWHZSA-N . PDC_01339 "GGGPKKKXKVGG - 2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonic acid conjugate" Investigative . 2472.004 . C122H179N27O26S 727.85 2470.32353 7.77273 176 20 33 67 "InChI=1S/C122H179N27O26S/c1-77(2)102(111(163)134-73-100(155)130-70-95(123)150)140-109(161)91(53-34-38-65-129-116(167)174-120(15,16)17)137-108(160)92(54-41-66-125-112(124)144-176(168,169)104-79(4)78(3)103-87(80(104)5)69-121(18,19)170-103)138-106(158)89(51-32-36-63-127-114(165)172-118(9,10)11)135-105(157)88(50-31-35-62-126-113(164)171-117(6,7)8)136-107(159)90(52-33-37-64-128-115(166)173-119(12,13)14)139-110(162)94-55-42-68-148(94)101(156)74-133-99(154)72-132-98(153)71-131-96(151)57-40-49-85-75-149(146-141-85)86-60-58-81(59-61-86)93-76-147(145-142-93)67-39-23-30-56-97(152)143-175-122(82-43-24-20-25-44-82,83-45-26-21-27-46-83)84-47-28-22-29-48-84/h20-22,24-29,43-48,58-61,75-77,88-92,94,102H,23,30-42,49-57,62-74H2,1-19H3,(H2,123,150)(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,155)(H,131,151)(H,132,153)(H,133,154)(H,134,163)(H,135,157)(H,136,159)(H,137,160)(H,138,158)(H,139,162)(H,140,161)(H,143,152)(H3,124,125,144)/t88-,89-,90-,91-,92-,94-,102-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)CNC(=O)CCCc2cn(-c3ccc(-c4cn(CCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3)nn2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)CNC(=O)CCCc2cn(-c3ccc(-c4cn(CCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3)nn2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCC(=O)NCC(N)=O)C(C)C)c(C)c2c1OC(C)(C)C2 OIAGMAMDMYRYGM-MAFFUYBVSA-N . PDC_01340 KTTKS - L-Ascorbic acid conjugate 1 Investigative . 901.814 . C33H56N7O20P 452.19 901.3317738 -6.8364 61 14 19 29 "InChI=1S/C33H56N7O20P/c1-15(42)23(30(50)37-18(8-4-6-12-35)28(48)38-19(13-41)32(52)53)40-31(51)24(16(2)43)39-29(49)17(7-3-5-11-34)36-21(45)9-10-22(46)58-14-20(44)26-25(47)27(33(54)59-26)60-61(55,56)57/h15-20,23-24,26-27,41-44H,3-14,34-35H2,1-2H3,(H,36,45)(H,37,50)(H,38,48)(H,39,49)(H,40,51)(H,52,53)(H2,55,56,57)/t15-,16-,17+,18+,19+,20?,23+,24+,26-,27?/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)OCC(O)[C@H]1OC(=O)C(OP(=O)(O)O)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O CC(O)C(NC(=O)C(CCCCN)NC(=O)CCC(=O)OCC(O)C1OC(=O)C(OP(=O)(O)O)C1=O)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)O ZEBPJWIZHOLPSR-RKBREQLKSA-N . PDC_01341 "CNGRC - Pplatinum-(SP-4-2)-(1,2-Ethanediamine-κN1,κN2)[propanedioato(2-)-κO1,κO3] conjugate" Investigative . 1437.478 . C47H83N15O20PtS2 527.2 1436.502813 -10.52323 85 15 25 43 . N=C(N)NCCCC1NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCNC(=O)CCCC(=O)NCCCC2C(=O)[O-]->[Pt+2]3(<-NCCN->3)<-[O-]C2=O)CSSCC(C(=O)NCCOCCOCCOCC(N)=O)NC1=O N=C(N)NCCCC1NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCNC(=O)CCCC(=O)NCCCC2C(=O)[O-]->[Pt+2]3(<-NCCN->3)<-[O-]C2=O)CSSCC(C(=O)NCCOCCOCCOCC(N)=O)NC1=O . . PDC_01342 "CNGRC - Platinum-(SP-4-2)-[2-(3-aminopropyl)propanedioato(2-)-κO1,κO3]diammine conjugate" Investigative . 1411.44 . C45H81N15O20PtS2 546.6 1410.487163 -9.10303 83 15 25 40 . N=C(N)NCCCC1NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCNC(=O)CCCC(=O)NCCCC2C(=O)[O-]->[Pt+2](<-N)(<-N)<-[O-]C2=O)CSSCC(C(=O)NCCOCCOCCOCC(N)=O)NC1=O N=C(N)NCCCC1NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCNC(=O)CCCC(=O)NCCCC2C(=O)[O-]->[Pt+2](<-N)(<-N)<-[O-]C2=O)CSSCC(C(=O)NCCOCCOCCOCC(N)=O)NC1=O . . PDC_01343 "QACKGKIQALCENG - Carbamic acid, N-[(3α,5β,7α,12α)-7-(acetyloxy)-3,24-diamino-24-oxocholan-12-yl]-, 1,1-dimethylethyl ester conjugate 1" Investigative . 2955.716 . C160H212N22O28S2 725.25 2953.528286 13.8261 212 22 30 42 "InChI=1S/C160H212N22O28S2/c1-20-98(4)138-150(204)173-120(76-80-132(188)181-159(106-58-36-24-37-59-106,107-60-38-25-39-61-107)108-62-40-26-41-63-108)144(198)167-100(6)139(193)174-122(88-97(2)3)147(201)177-125-96-212-211-95-124(148(202)171-117(70-48-50-86-162-151(205)209-154(12,13)14)141(195)164-93-134(190)170-118(146(200)179-138)71-49-51-87-163-152(206)210-155(15,16)17)176-140(194)101(7)166-143(197)119(75-79-131(187)180-158(103-52-30-21-31-53-103,104-54-32-22-33-55-104)105-56-34-23-35-57-105)169-130(186)82-81-129(185)168-113-84-85-156(18)112(89-113)90-126(207-102(8)183)137-115-74-73-114(99(5)72-78-128(161)184)157(115,19)127(91-116(137)156)178-135(191)94-165-142(196)123(175-145(199)121(172-149(125)203)77-83-136(192)208-153(9,10)11)92-133(189)182-160(109-64-42-27-43-65-109,110-66-44-28-45-67-110)111-68-46-29-47-69-111/h21-47,52-69,97-101,112-127,137-138H,20,48-51,70-96H2,1-19H3,(H2,161,184)(H,162,205)(H,163,206)(H,164,195)(H,165,196)(H,166,197)(H,167,198)(H,168,185)(H,169,186)(H,170,190)(H,171,202)(H,172,203)(H,173,204)(H,174,193)(H,175,199)(H,176,194)(H,177,201)(H,178,191)(H,179,200)(H,180,187)(H,181,188)(H,182,189)/t98-,99+,100-,101-,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125-,126+,127-,137-,138-,156-,157+/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC1=O)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@H]3[C@@H]([C@H](OC(C)=O)C[C@@H]4C[C@@H](CC[C@@]43C)NC(=O)CCC(=O)N[C@@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N[C@@H](C)C(=O)N2)[C@@H]2CC[C@H]([C@H](C)CCC(N)=O)[C@@]12C CCC(C)C1NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C2CSSCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC1=O)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC1CC3C(C(OC(C)=O)CC4CC(CCC43C)NC(=O)CCC(=O)NC(CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)NC(C)C(=O)N2)C2CCC(C(C)CCC(N)=O)C12C IKMASPQXSTUNBE-LHLNFGGHSA-N . PDC_01344 "QACKGKIQALCENG - Carbamic acid, N-[(3α,5β,7α,12α)-7-(acetyloxy)-3,24-diamino-24-oxocholan-12-yl]-, 1,1-dimethylethyl ester conjugate 2" Investigative . 3195.974 . C175H224N22O31S2 771.78 3193.60693 17.3196 230 23 32 61 "InChI=1S/C175H224N22O31S2/c1-20-107(4)152-164(220)187-133(83-87-144(201)195-173(112-56-30-21-31-57-112,113-58-32-22-33-59-113)114-60-34-23-35-61-114)157(213)181-109(6)153(209)188-136(96-106(2)3)161(217)191-139(163(219)186-134(85-91-150(208)226-168(9,10)11)159(215)189-137(100-146(203)197-175(118-68-42-27-43-69-118,119-70-44-28-45-71-119)120-72-46-29-47-73-120)156(212)180-102-148(205)193-141-99-130-151(129-82-81-128(172(129,141)19)108(5)80-86-142(176)199)140(225-111(8)198)98-121-97-122(92-93-171(121,130)18)183-143(200)89-90-149(206)207)105-230-229-104-138(162(218)185-131(78-52-54-94-177-165(221)227-169(12,13)14)155(211)179-101-147(204)184-132(160(216)194-152)79-53-55-95-178-166(222)228-170(15,16)17)190-154(210)110(7)182-158(214)135(192-167(223)224-103-127-125-76-50-48-74-123(125)124-75-49-51-77-126(124)127)84-88-145(202)196-174(115-62-36-24-37-63-115,116-64-38-25-39-65-116)117-66-40-26-41-67-117/h21-51,56-77,106-110,121-122,127-141,151-152H,20,52-55,78-105H2,1-19H3,(H2,176,199)(H,177,221)(H,178,222)(H,179,211)(H,180,212)(H,181,213)(H,182,214)(H,183,200)(H,184,204)(H,185,218)(H,186,219)(H,187,220)(H,188,209)(H,189,215)(H,190,210)(H,191,217)(H,192,223)(H,193,205)(H,194,216)(H,195,201)(H,196,202)(H,197,203)(H,206,207)/t107-,108+,109-,110-,121-,122+,128+,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140+,141-,151-,152-,171-,172+/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NCC(=O)N[C@H]2C[C@H]3[C@@H]([C@H](OC(C)=O)C[C@@H]4C[C@H](NC(=O)CCC(=O)O)CC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(N)=O)[C@@]23C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O CCC(C)C1NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CSSCC(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NCC(=O)NC2CC3C(C(OC(C)=O)CC4CC(NC(=O)CCC(=O)O)CCC43C)C3CCC(C(C)CCC(N)=O)C23C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O PTCPSSRISBWBLT-FYGMZQCTSA-N . PDC_01345 "QACKGKIQALCENG - Carbamic acid, N-[(3α,5β,7α,12α)-7-(acetyloxy)-3,24-diamino-24-oxocholan-12-yl]-, 1,1-dimethylethyl ester conjugate 3" Investigative . 3340.148 . C181H236N24O33S2 829.98 3337.696808 16.5782 240 25 34 85 "InChI=1S/C181H236N24O33S2/c1-22-111(4)158(202-166(226)138(81-55-57-97-184-172(232)238-176(17,18)19)192-153(214)103-185-161(221)137(80-54-56-96-183-171(231)237-175(14,15)16)193-168(228)144(106-239-108-187-115(8)206)198-160(220)114(7)190-164(224)141(200-173(233)234-105-133-131-78-52-50-76-129(131)130-77-51-53-79-132(130)133)86-90-151(212)204-180(121-64-38-26-39-65-121,122-66-40-27-41-67-122)123-68-42-28-43-69-123)170(230)195-139(85-89-150(211)203-179(118-58-32-23-33-59-118,119-60-34-24-35-61-119)120-62-36-25-37-63-120)163(223)189-113(6)159(219)196-142(98-110(2)3)167(227)199-145(107-240-109-188-116(9)207)169(229)194-140(87-93-156(218)236-174(11,12)13)165(225)197-143(102-152(213)205-181(124-70-44-29-45-71-124,125-72-46-30-47-73-125)126-74-48-31-49-75-126)162(222)186-104-154(215)201-147-101-136-157(135-84-83-134(178(135,147)21)112(5)82-88-148(182)209)146(235-117(10)208)100-127-99-128(94-95-177(127,136)20)191-149(210)91-92-155(216)217/h23-53,58-79,110-114,127-128,133-147,157-158H,22,54-57,80-109H2,1-21H3,(H2,182,209)(H,183,231)(H,184,232)(H,185,221)(H,186,222)(H,187,206)(H,188,207)(H,189,223)(H,190,224)(H,191,210)(H,192,214)(H,193,228)(H,194,229)(H,195,230)(H,196,219)(H,197,225)(H,198,220)(H,199,227)(H,200,233)(H,201,215)(H,202,226)(H,203,211)(H,204,212)(H,205,213)(H,216,217)/t111-,112?,113-,114-,127-,128+,134+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146+,147-,157-,158-,177-,178+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NC(=O)CCC(=O)O)CC[C@@]32C)[C@@H]2CC[C@H](C(C)CCC(N)=O)[C@@]12C CCC(C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CSCNC(C)=O)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CSCNC(C)=O)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC1CC2C(C(OC(C)=O)CC3CC(NC(=O)CCC(=O)O)CCC32C)C2CCC(C(C)CCC(N)=O)C12C MAKMPNSASYXDOJ-QIXVOPIJSA-N . PDC_01346 "QACKGKIQALCENG - Carbamic acid, N-[(3α,5β,7α,12α)-7-(acetyloxy)-3,24-diamino-24-oxocholan-12-yl]-, 1,1-dimethylethyl ester conjugate 4" Investigative . 3099.89 . C166H224N24O30S2 783.45 3097.618164 13.0847 222 24 32 50 "InChI=1S/C166H224N24O30S2/c1-22-102(4)144-156(214)181-126(78-82-138(198)189-165(112-60-38-26-39-61-112,113-62-40-27-41-63-113)114-64-42-28-43-65-114)150(208)175-104(6)145(203)182-128(90-101(2)3)153(211)185-131(98-222-100-173-107(9)192)155(213)180-127(79-85-142(202)218-159(11,12)13)151(209)183-129(94-139(199)190-166(115-66-44-29-45-67-115,116-68-46-30-47-69-116)117-70-48-31-49-71-117)148(206)171-96-141(201)186-133-93-122-143(121-76-75-120(163(121,133)21)103(5)74-80-134(167)194)132(217-108(10)193)92-118-91-119(86-87-162(118,122)20)176-135(195)83-84-136(196)177-125(77-81-137(197)188-164(109-54-32-23-33-55-109,110-56-34-24-35-57-110)111-58-36-25-37-59-111)149(207)174-105(7)146(204)184-130(97-221-99-172-106(8)191)154(212)179-123(72-50-52-88-168-157(215)219-160(14,15)16)147(205)170-95-140(200)178-124(152(210)187-144)73-51-53-89-169-158(216)220-161(17,18)19/h23-49,54-71,101-105,118-133,143-144H,22,50-53,72-100H2,1-21H3,(H2,167,194)(H,168,215)(H,169,216)(H,170,205)(H,171,206)(H,172,191)(H,173,192)(H,174,207)(H,175,208)(H,176,195)(H,177,196)(H,178,200)(H,179,212)(H,180,213)(H,181,214)(H,182,203)(H,183,209)(H,184,204)(H,185,211)(H,186,201)(H,187,210)(H,188,197)(H,189,198)(H,190,199)/t102-,103?,104-,105-,118-,119+,120+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132+,133+,143-,144-,162-,163+/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CCC(=O)N[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](OC(C)=O)[C@@H]2[C@@H]3C[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC1=O)[C@]1(C)[C@@H](C(C)CCC(N)=O)CC[C@@H]21 CCC(C)C1NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CSCNC(C)=O)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CCC(=O)NC2CCC3(C)C(C2)CC(OC(C)=O)C2C3CC(NC(=O)CNC(=O)C(CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CSCNC(C)=O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC1=O)C1(C)C(C(C)CCC(N)=O)CCC21 CBTRVNWSHGLMFQ-XILYQRGSSA-N . PDC_01347 "QACKGKIQALCENG - Carbamic acid, N-[(3α,5β,7α,12α)-7-(acetyloxy)-3,24-diamino-24-oxocholan-12-yl]-, 1,1-dimethylethyl ester conjugate 5" Investigative . 2973.731 . C160H214N22O29S2 759.47 2971.538851 13.7396 213 23 31 58 "InChI=1S/C160H214N22O29S2/c1-20-98(4)138-150(205)173-120(76-80-131(187)181-159(106-58-36-24-37-59-106,107-60-38-25-39-61-107)108-62-40-26-41-63-108)144(199)168-100(6)139(194)174-122(88-97(2)3)147(202)177-125(149(204)172-121(77-83-136(193)209-153(9,10)11)145(200)175-123(92-132(188)182-160(109-64-42-27-43-65-109,110-66-44-28-45-67-110)111-68-46-29-47-69-111)142(197)166-94-134(190)178-127-91-116-137(115-74-73-114(157(115,127)19)99(5)72-78-128(162)184)126(208-102(8)183)90-112-89-113(161)84-85-156(112,116)18)96-213-212-95-124(148(203)171-117(70-48-50-86-163-151(206)210-154(12,13)14)141(196)165-93-133(189)170-118(146(201)179-138)71-49-51-87-164-152(207)211-155(15,16)17)176-140(195)101(7)167-143(198)119(169-129(185)81-82-135(191)192)75-79-130(186)180-158(103-52-30-21-31-53-103,104-54-32-22-33-55-104)105-56-34-23-35-57-105/h21-47,52-69,97-101,112-127,137-138H,20,48-51,70-96,161H2,1-19H3,(H2,162,184)(H,163,206)(H,164,207)(H,165,196)(H,166,197)(H,167,198)(H,168,199)(H,169,185)(H,170,189)(H,171,203)(H,172,204)(H,173,205)(H,174,194)(H,175,200)(H,176,195)(H,177,202)(H,178,190)(H,179,201)(H,180,186)(H,181,187)(H,182,188)(H,191,192)/t98-,99?,100-,101-,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,137-,138-,156-,157+/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CCC(=O)O)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NCC(=O)N[C@H]2C[C@H]3[C@@H]([C@H](OC(C)=O)C[C@@H]4C[C@H](N)CC[C@@]43C)[C@@H]3CC[C@H](C(C)CCC(N)=O)[C@@]23C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O CCC(C)C1NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CCC(=O)O)CSSCC(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NCC(=O)NC2CC3C(C(OC(C)=O)CC4CC(N)CCC43C)C3CCC(C(C)CCC(N)=O)C23C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O LYFSQFNXFVZJCY-KUYDEEMESA-N . PDC_01348 "QACKGKIQALCENG - Carbamic acid, N-[(3α,5β,7α,12α)-7-(acetyloxy)-3,24-diamino-24-oxocholan-12-yl]-, 1,1-dimethylethyl ester conjugate 6" Investigative . 3117.905 . C166H226N24O31S2 817.67 3115.628728 12.9982 223 25 33 82 "InChI=1S/C166H226N24O31S2/c1-22-102(4)144(187-152(211)124(73-51-53-89-170-158(217)221-161(17,18)19)178-139(199)95-171-147(206)123(72-50-52-88-169-157(216)220-160(14,15)16)179-154(213)130(97-222-99-173-106(8)191)184-146(205)105(7)175-149(208)125(177-135(195)83-84-141(201)202)77-81-136(196)188-164(109-54-32-23-33-55-109,110-56-34-24-35-57-110)111-58-36-25-37-59-111)156(215)181-126(78-82-137(197)189-165(112-60-38-26-39-61-112,113-62-40-27-41-63-113)114-64-42-28-43-65-114)150(209)176-104(6)145(204)182-128(90-101(2)3)153(212)185-131(98-223-100-174-107(9)192)155(214)180-127(79-85-142(203)219-159(11,12)13)151(210)183-129(94-138(198)190-166(115-66-44-29-45-67-115,116-68-46-30-47-69-116)117-70-48-31-49-71-117)148(207)172-96-140(200)186-133-93-122-143(121-76-75-120(163(121,133)21)103(5)74-80-134(168)194)132(218-108(10)193)92-118-91-119(167)86-87-162(118,122)20/h23-49,54-71,101-105,118-133,143-144H,22,50-53,72-100,167H2,1-21H3,(H2,168,194)(H,169,216)(H,170,217)(H,171,206)(H,172,207)(H,173,191)(H,174,192)(H,175,208)(H,176,209)(H,177,195)(H,178,199)(H,179,213)(H,180,214)(H,181,215)(H,182,204)(H,183,210)(H,184,205)(H,185,212)(H,186,200)(H,187,211)(H,188,196)(H,189,197)(H,190,198)(H,201,202)/t102-,103?,104-,105-,118-,119+,120+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132+,133-,143-,144-,162-,163+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H](C(C)CCC(N)=O)[C@@]12C CCC(C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CSCNC(C)=O)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)O)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CSCNC(C)=O)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC1CC2C(C(OC(C)=O)CC3CC(N)CCC32C)C2CCC(C(C)CCC(N)=O)C12C KOPCUPNXXHDKPD-SBIIGHNSSA-N . PDC_01349 "QACKGKIQALCENG - Carbamic acid, N-[(3α,5β,7α,12α)-7-(acetyloxy)-3,24-diamino-24-oxocholan-12-yl]-, 1,1-dimethylethyl ester conjugate 7" Investigative . 3201.979 . C170H230N24O33S2 829.98 3199.649858 13.9517 229 25 34 85 "InChI=1S/C170H230N24O33S2/c1-23-92-223-162(222)180-122-88-89-166(21)121(94-122)95-135(224-111(11)197)146-124-78-77-123(106(6)76-82-137(171)198)167(124,22)136(96-125(146)166)190-143(204)99-175-151(211)132(97-141(202)194-170(118-68-46-31-47-69-118,119-70-48-32-49-71-119)120-72-50-33-51-73-120)187-154(214)130(81-87-145(207)225-163(12,13)14)184-158(218)134(101-229-103-177-110(10)196)189-156(216)131(93-104(3)4)186-148(208)107(7)179-153(213)129(80-84-140(201)193-169(115-62-40-28-41-63-115,116-64-42-29-43-65-116)117-66-44-30-45-67-117)185-159(219)147(105(5)24-2)191-155(215)127(75-53-55-91-173-161(221)227-165(18,19)20)182-142(203)98-174-150(210)126(74-52-54-90-172-160(220)226-164(15,16)17)183-157(217)133(100-228-102-176-109(9)195)188-149(209)108(8)178-152(212)128(181-138(199)85-86-144(205)206)79-83-139(200)192-168(112-56-34-25-35-57-112,113-58-36-26-37-59-113)114-60-38-27-39-61-114/h23,25-51,56-73,104-108,121-136,146-147H,1,24,52-55,74-103H2,2-22H3,(H2,171,198)(H,172,220)(H,173,221)(H,174,210)(H,175,211)(H,176,195)(H,177,196)(H,178,212)(H,179,213)(H,180,222)(H,181,199)(H,182,203)(H,183,217)(H,184,218)(H,185,219)(H,186,208)(H,187,214)(H,188,209)(H,189,216)(H,190,204)(H,191,215)(H,192,200)(H,193,201)(H,194,202)(H,205,206)/t105-,106?,107-,108-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136-,146-,147-,166-,167+/m0/s1" C=CCOC(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](NC(=O)CNC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CCC(=O)O)[C@@H](C)CC)[C@]2(C)[C@@H](C(C)CCC(N)=O)CC[C@@H]12 C=CCOC(=O)NC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(NC(=O)CNC(=O)C(CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CSCNC(C)=O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CSCNC(C)=O)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CCC(=O)O)C(C)CC)C2(C)C(C(C)CCC(N)=O)CCC12 LRMVLBHDJXLVJO-DVEBIESSSA-N . PDC_01350 "QACKGKIQALCENG - Carbamic acid, N-[(3α,5β,7α,12α)-7-(acetyloxy)-3,24-diamino-24-oxocholan-12-yl]-, 1,1-dimethylethyl ester conjugate 8" Investigative . 3324.149 . C181H236N24O32S2 801.91 3321.701893 17.5094 239 24 34 84 "InChI=1S/C181H236N24O32S2/c1-23-98-232-172(230)191-129-94-95-177(21)128(100-129)101-147(234-118(11)208)156-136-86-85-135(113(6)84-90-149(182)209)178(136,22)148(102-137(156)177)201-154(214)105-186-161(219)144(103-152(212)205-181(125-72-46-31-47-73-125,126-74-48-32-49-75-126)127-76-50-33-51-77-127)197-164(222)141(89-93-155(215)235-174(12,13)14)194-168(226)146(108-239-110-188-117(10)207)199-166(224)143(99-111(3)4)196-158(216)114(7)189-162(220)140(87-91-150(210)203-179(119-60-34-25-35-61-119,120-62-36-26-37-63-120)121-64-38-27-39-65-121)195-169(227)157(112(5)24-2)202-165(223)139(83-57-59-97-184-171(229)237-176(18,19)20)192-153(213)104-185-160(218)138(82-56-58-96-183-170(228)236-175(15,16)17)193-167(225)145(107-238-109-187-116(9)206)198-159(217)115(8)190-163(221)142(200-173(231)233-106-134-132-80-54-52-78-130(132)131-79-53-55-81-133(131)134)88-92-151(211)204-180(122-66-40-28-41-67-122,123-68-42-29-43-69-123)124-70-44-30-45-71-124/h23,25-55,60-81,111-115,128-129,134-148,156-157H,1,24,56-59,82-110H2,2-22H3,(H2,182,209)(H,183,228)(H,184,229)(H,185,218)(H,186,219)(H,187,206)(H,188,207)(H,189,220)(H,190,221)(H,191,230)(H,192,213)(H,193,225)(H,194,226)(H,195,227)(H,196,216)(H,197,222)(H,198,217)(H,199,224)(H,200,231)(H,201,214)(H,202,223)(H,203,210)(H,204,211)(H,205,212)/t112-,113?,114-,115-,128-,129+,135+,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147+,148-,156-,157-,177-,178+/m0/s1" C=CCOC(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](NC(=O)CNC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)CC)[C@]2(C)[C@@H](C(C)CCC(N)=O)CC[C@@H]12 C=CCOC(=O)NC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(NC(=O)CNC(=O)C(CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CSCNC(C)=O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CSCNC(C)=O)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)CC)C2(C)C(C(C)CCC(N)=O)CCC12 UHELQLJHGWXGND-JEHUTBLTSA-N . PDC_01351 RIKPHQGQHIGQFPQIM - Meso-porphyrin derivative conjugate 1 Investigative . 2909.474 . C148H194N36O25S 905.76 2907.473657 5.15043 210 27 35 54 "InChI=1S/C148H194N36O25S/c1-11-88(7)130-143(201)160-80-125(190)168-111(55-59-123(188)157-63-67-206-69-71-208-72-70-207-68-66-182-81-98(180-181-182)82-209-99-42-40-95(41-43-99)129-106-50-48-104(165-106)127(93-36-30-86(5)31-37-93)102-46-44-100(163-102)126(92-34-28-85(4)29-35-92)101-45-47-103(164-101)128(105-49-51-107(129)166-105)94-38-32-87(6)33-39-94)135(193)176-117(74-91-22-15-14-16-23-91)147(205)184-65-21-26-118(184)141(199)171-112(54-58-122(152)187)138(196)179-131(89(8)12-2)144(202)172-113(60-73-210-10)136(194)169-108(25-19-62-158-148(153)154)137(195)178-132(90(9)13-3)145(203)173-114(24-17-18-61-149)146(204)183-64-20-27-119(183)142(200)175-115(75-96-77-155-83-161-96)139(197)170-109(52-56-120(150)185)133(191)159-79-124(189)167-110(53-57-121(151)186)134(192)174-116(140(198)177-130)76-97-78-156-84-162-97/h14-16,22-23,28-51,77-78,81,83-84,88-90,108-119,130-132,165-166H,11-13,17-21,24-27,52-76,79-80,82,149H2,1-10H3,(H2,150,185)(H2,151,186)(H2,152,187)(H,155,161)(H,156,162)(H,157,188)(H,159,191)(H,160,201)(H,167,189)(H,168,190)(H,169,194)(H,170,197)(H,171,199)(H,172,202)(H,173,203)(H,174,192)(H,175,200)(H,176,193)(H,177,198)(H,178,195)(H,179,196)(H4,153,154,158)/t88-,89-,90-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,119-,130-,131-,132-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCn2cc(COc3ccc(-c4c5ccc([nH]5)c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6nc(c(-c7ccc(C)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)nn2)NC(=O)CNC1=O CCC(C)C1NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(C(C)CC)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)NCCOCCOCCOCCn2cc(COc3ccc(-c4c5ccc([nH]5)c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6nc(c(-c7ccc(C)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)nn2)NC(=O)CNC1=O WFOYSJGILYXQTM-OFRAOMPZSA-N . PDC_01352 RIKPHQGQHIGQFPQIM - Meso-porphyrin derivative conjugate Investigative . 2855.422 . C146H192N34O25S 894.92 2853.451859 4.70973 206 28 32 52 "InChI=1S/C146H192N34O25S/c1-11-86(7)127-141(198)159-80-122(186)167-108(55-59-120(184)155-63-67-203-69-71-205-72-70-204-68-64-156-130(187)94-42-40-93(41-43-94)126-103-50-48-101(164-103)124(91-36-30-84(5)31-37-91)99-46-44-97(162-99)123(90-34-28-83(4)29-35-90)98-45-47-100(163-98)125(102-49-51-104(126)165-102)92-38-32-85(6)33-39-92)133(190)175-114(74-89-22-15-14-16-23-89)145(202)180-66-21-26-115(180)139(196)170-109(54-58-119(150)183)136(193)178-128(87(8)12-2)142(199)171-110(60-73-206-10)134(191)168-105(25-19-62-157-146(151)152)135(192)177-129(88(9)13-3)143(200)172-111(24-17-18-61-147)144(201)179-65-20-27-116(179)140(197)174-112(75-95-77-153-81-160-95)137(194)169-106(52-56-117(148)181)131(188)158-79-121(185)166-107(53-57-118(149)182)132(189)173-113(138(195)176-127)76-96-78-154-82-161-96/h14-16,22-23,28-51,77-78,81-82,86-88,105-116,127-129,164-165H,11-13,17-21,24-27,52-76,79-80,147H2,1-10H3,(H2,148,181)(H2,149,182)(H2,150,183)(H,153,160)(H,154,161)(H,155,184)(H,156,187)(H,158,188)(H,159,198)(H,166,185)(H,167,186)(H,168,191)(H,169,194)(H,170,196)(H,171,199)(H,172,200)(H,173,189)(H,174,197)(H,175,190)(H,176,195)(H,177,192)(H,178,193)(H4,151,152,157)/t86-,87-,88-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115-,116-,127-,128-,129-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCNC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)NC(=O)CNC1=O CCC(C)C1NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(C(C)CC)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)NCCOCCOCCOCCNC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)NC(=O)CNC1=O OIHYKHCIOFCGBW-XPMJGNMMSA-N . PDC_01353 Tripeptide 68 - Naproxen conjugate 1 Investigative . 1134.068 . C49H63N7O24 511.33 1133.392446 -1.5163 80 15 16 38 "InChI=1S/C49H63N7O24/c1-23(24-3-4-26-22-27(80-2)6-5-25(26)21-24)42(68)53-29(44(70)54-30(45(71)56-34(49(78)79)13-20-41(66)67)9-16-37(59)52-32(47(74)75)11-18-39(62)63)8-15-35(57)50-28(43(69)55-33(48(76)77)12-19-40(64)65)7-14-36(58)51-31(46(72)73)10-17-38(60)61/h3-6,21-23,28-34H,7-20H2,1-2H3,(H,50,57)(H,51,58)(H,52,59)(H,53,68)(H,54,70)(H,55,69)(H,56,71)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/t23-,28-,29-,30-,31-,32-,33-,34-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)ccc2c1 KUAZDURXCGBWFO-OTFDMFETSA-N . PDC_01354 Tripeptide 68 - Naproxen conjugate 2 Investigative . 1855.068 . C105H111N7O24 423.33 1853.768047 11.7541 136 7 24 54 "InChI=1S/C105H111N7O24/c1-71(80-43-44-82-62-83(128-2)46-45-81(82)61-80)98(120)109-85(100(122)110-86(101(123)112-90(105(127)136-70-79-41-25-10-26-42-79)53-60-97(119)132-66-75-33-17-6-18-34-75)49-56-93(115)108-88(103(125)134-68-77-37-21-8-22-38-77)51-58-95(117)130-64-73-29-13-4-14-30-73)48-55-91(113)106-84(99(121)111-89(104(126)135-69-78-39-23-9-24-40-78)52-59-96(118)131-65-74-31-15-5-16-32-74)47-54-92(114)107-87(102(124)133-67-76-35-19-7-20-36-76)50-57-94(116)129-63-72-27-11-3-12-28-72/h3-46,61-62,71,84-90H,47-60,63-70H2,1-2H3,(H,106,113)(H,107,114)(H,108,115)(H,109,120)(H,110,122)(H,111,121)(H,112,123)/t71-,84-,85-,86-,87-,88-,89-,90-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)NC(CCC(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 UERPRCCJLIBAME-OMZREXEQSA-N . PDC_01355 Dipeptide 34 - Naproxen conjugate 1 Investigative . 978.108 . C57H59N3O12 201.73 977.4098743 7.7205 72 3 12 26 "InChI=1S/C57H59N3O12/c1-39(44-23-24-46-34-47(68-2)26-25-45(46)33-44)54(64)59-48(55(65)60-50(57(67)72-38-43-21-13-6-14-22-43)29-32-53(63)70-36-41-17-9-4-10-18-41)27-30-51(61)58-49(56(66)71-37-42-19-11-5-12-20-42)28-31-52(62)69-35-40-15-7-3-8-16-40/h3-26,33-34,39,48-50H,27-32,35-38H2,1-2H3,(H,58,61)(H,59,64)(H,60,65)/t39-,48-,49-,50-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CCC(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)NC(CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 LJLKEWWEFKUZKB-OSNOQIOVSA-N . PDC_01356 Tripeptide 68 - Naproxen conjugate 3 Investigative . 1035.879 . C42H49N7O24 511.33 1035.282895 -4.247 73 15 16 31 "InChI=1S/C42H49N7O24/c1-16(17-3-4-19-8-20(73-2)6-5-18(19)7-17)35(61)46-22(37(63)47-23(38(64)49-27(42(71)72)15-34(59)60)11-30(52)45-25(40(67)68)13-32(55)56)10-28(50)43-21(36(62)48-26(41(69)70)14-33(57)58)9-29(51)44-24(39(65)66)12-31(53)54/h3-8,16,21-27H,9-15H2,1-2H3,(H,43,50)(H,44,51)(H,45,52)(H,46,61)(H,47,63)(H,48,62)(H,49,64)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t16-,21-,22-,23-,24-,25-,26-,27-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CC(=O)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)NC(CC(=O)O)C(=O)O)C(=O)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)NC(CC(=O)O)C(=O)O)ccc2c1 RCZARKHCTSZBBR-SXFJQQGLSA-N . PDC_01357 Dipeptide 34 - Naproxen conjugate 2 Investigative . 575.527 . C26H29N3O12 245.73 575.1751234 -0.085 41 7 8 15 "InChI=1S/C26H29N3O12/c1-12(13-3-4-15-8-16(41-2)6-5-14(15)7-13)23(35)28-17(24(36)29-19(26(39)40)11-22(33)34)9-20(30)27-18(25(37)38)10-21(31)32/h3-8,12,17-19H,9-11H2,1-2H3,(H,27,30)(H,28,35)(H,29,36)(H,31,32)(H,33,34)(H,37,38)(H,39,40)/t12-,17-,18-,19-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)NC(CC(=O)O)C(=O)O)ccc2c1 QWTHZPWDPFTIDP-TUCQFJRYSA-N . PDC_01358 Tripeptide 68 - Naproxen conjugate 4 Investigative . 1756.879 . C98H97N7O24 423.33 1755.658497 9.0234 129 7 24 47 "InChI=1S/C98H97N7O24/c1-64(73-43-44-75-48-76(121-2)46-45-74(75)47-73)91(113)102-78(93(115)103-79(94(116)105-83(98(120)129-63-72-41-25-10-26-42-72)55-90(112)125-59-68-33-17-6-18-34-68)51-86(108)101-81(96(118)127-61-70-37-21-8-22-38-70)53-88(110)123-57-66-29-13-4-14-30-66)50-84(106)99-77(92(114)104-82(97(119)128-62-71-39-23-9-24-40-71)54-89(111)124-58-67-31-15-5-16-32-67)49-85(107)100-80(95(117)126-60-69-35-19-7-20-36-69)52-87(109)122-56-65-27-11-3-12-28-65/h3-48,64,77-83H,49-63H2,1-2H3,(H,99,106)(H,100,107)(H,101,108)(H,102,113)(H,103,115)(H,104,114)(H,105,116)/t64-,77-,78-,79-,80-,81-,82-,83-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CC(=O)NC(CC(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)NC(CC(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 YMFSKPLFOYRUJB-XIBUBIJUSA-N . PDC_01359 Dipeptide 34 - Naproxen conjugate 3 Investigative . 936.027 . C54H53N3O12 201.73 935.3629241 6.5502 69 3 12 23 "InChI=1S/C54H53N3O12/c1-36(41-23-24-43-28-44(65-2)26-25-42(43)27-41)51(61)56-45(52(62)57-47(54(64)69-35-40-21-13-6-14-22-40)31-50(60)67-33-38-17-9-4-10-18-38)29-48(58)55-46(53(63)68-34-39-19-11-5-12-20-39)30-49(59)66-32-37-15-7-3-8-16-37/h3-28,36,45-47H,29-35H2,1-2H3,(H,55,58)(H,56,61)(H,57,62)/t36-,45-,46-,47-/m0/s1" COc1ccc2cc([C@H](C)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 COc1ccc2cc(C(C)C(=O)NC(CC(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)ccc2c1 JZNDHBDICDPMFX-RXAXJENLSA-N . PDC_01360 AAGYLLGKINLKALAALAKKIL - Firefly luciferin derivative conjugate Investigative . 2681.407 . C122H202N30O29S4 945.69 2679.413684 -0.406 185 30 39 89 "InChI=1S/C122H202N30O29S4/c1-22-68(15)97(117(175)142-84(99(129)157)49-62(3)4)152-110(168)83(36-27-31-46-126)140-108(166)82(35-26-30-45-125)139-102(160)73(20)136-112(170)87(52-65(9)10)143-103(161)72(19)132-101(159)71(18)135-111(169)86(51-64(7)8)144-104(162)74(21)134-107(165)81(34-25-29-44-124)141-113(171)88(53-66(11)12)147-116(174)91(57-94(128)154)148-118(176)98(69(16)23-2)151-109(167)80(33-24-28-43-123)137-95(155)59-131-106(164)85(50-63(5)6)145-114(172)89(54-67(13)14)146-115(173)90(55-75-37-39-76(153)40-38-75)138-96(156)58-130-100(158)70(17)133-105(163)78(127)60-184-183-48-32-47-180-122(179)181-77-41-42-79-93(56-77)185-120(149-79)119-150-92(61-182-119)121(177)178/h37-42,56,62-74,78,80-92,97-98,153H,22-36,43-55,57-61,123-127H2,1-21H3,(H2,128,154)(H2,129,157)(H,130,158)(H,131,164)(H,132,159)(H,133,163)(H,134,165)(H,135,169)(H,136,170)(H,137,155)(H,138,156)(H,139,160)(H,140,166)(H,141,171)(H,142,175)(H,143,161)(H,144,162)(H,145,172)(H,146,173)(H,147,174)(H,148,176)(H,151,167)(H,152,168)(H,177,178)/t68-,69-,70-,71-,72-,73-,74-,78-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,97-,98-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CSSCCCOC(=O)Oc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CSSCCCOC(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1)C(C)CC)C(=O)NC(CC(C)C)C(N)=O OJLMYZJUGPUWSU-RCZWRADGSA-N . PDC_01361 AMVTVLFRRLRIRRASGPPRVRV - Firefly luciferin derivative conjugate Investigative . 3134.908 . C134H225N47O30S5 1263.57 3132.612904 -7.35421 216 46 44 98 "InChI=1S/C134H225N47O30S5/c1-18-72(14)100(121(204)167-82(37-25-49-154-130(143)144)108(191)161-79(34-22-46-151-127(137)138)106(189)159-73(15)103(186)171-90(63-182)105(188)158-62-95(184)180-53-30-42-93(180)125(206)181-54-29-41-92(181)117(200)165-84(39-27-51-156-132(147)148)111(194)175-97(69(8)9)118(201)166-85(40-28-52-157-133(149)150)110(193)174-96(68(6)7)102(136)185)178-112(195)83(38-26-50-155-131(145)146)164-114(197)87(58-66(2)3)168-109(192)81(36-24-48-153-129(141)142)162-107(190)80(35-23-47-152-128(139)140)163-116(199)89(60-75-32-20-19-21-33-75)169-115(198)88(59-67(4)5)170-119(202)98(70(10)11)177-122(205)101(74(16)183)179-120(203)99(71(12)13)176-113(196)86(45-57-212-17)160-104(187)77(135)64-215-214-56-31-55-210-134(209)211-76-43-44-78-94(61-76)216-124(172-78)123-173-91(65-213-123)126(207)208/h19-21,32-33,43-44,61,66-74,77,79-93,96-101,182-183H,18,22-31,34-42,45-60,62-65,135H2,1-17H3,(H2,136,185)(H,158,188)(H,159,189)(H,160,187)(H,161,191)(H,162,190)(H,163,199)(H,164,197)(H,165,200)(H,166,201)(H,167,204)(H,168,192)(H,169,198)(H,170,202)(H,171,186)(H,174,193)(H,175,194)(H,176,196)(H,177,205)(H,178,195)(H,179,203)(H,207,208)(H4,137,138,151)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)(H4,149,150,157)/t72-,73-,74+,77-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,96-,97-,98-,99-,100-,101-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CSSCCCOC(=O)Oc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCSC)NC(=O)C(N)CSSCCCOC(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1)C(C)C)C(C)O)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(C(N)=O)C(C)C)C(C)C QMXCCPPBYJLUMN-XPZRHWKFSA-N . PDC_01362 ALLIILRRRIRKQAHAHSK - Firefly luciferin derivative conjugate Investigative . 2708.365 . C116H195N41O26S4 1111.31 2706.407979 -5.11432 187 39 40 91 "InChI=1S/C116H195N41O26S4/c1-15-61(10)87(106(176)146-75(31-24-41-134-114(126)127)98(168)141-72(28-19-21-38-118)95(165)145-77(35-36-86(120)159)94(164)138-64(13)91(161)147-81(48-66-51-130-56-136-66)100(170)139-65(14)92(162)148-82(49-67-52-131-57-137-67)103(173)152-83(53-158)105(175)140-71(90(121)160)27-18-20-37-117)155-99(169)76(32-25-42-135-115(128)129)143-96(166)73(29-22-39-132-112(122)123)142-97(167)74(30-23-40-133-113(124)125)144-101(171)79(46-59(6)7)151-107(177)88(62(11)16-2)157-108(178)89(63(12)17-3)156-104(174)80(47-60(8)9)150-102(172)78(45-58(4)5)149-93(163)69(119)54-186-185-44-26-43-182-116(181)183-68-33-34-70-85(50-68)187-110(153-70)109-154-84(55-184-109)111(179)180/h33-34,50-52,56-65,69,71-84,87-89,158H,15-32,35-49,53-55,117-119H2,1-14H3,(H2,120,159)(H2,121,160)(H,130,136)(H,131,137)(H,138,164)(H,139,170)(H,140,175)(H,141,168)(H,142,167)(H,143,166)(H,144,171)(H,145,165)(H,146,176)(H,147,161)(H,148,162)(H,149,163)(H,150,172)(H,151,177)(H,152,173)(H,155,169)(H,156,174)(H,157,178)(H,179,180)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)/t61-,62-,63-,64-,65-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,87-,88-,89-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSCCCOC(=O)Oc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CSSCCCOC(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1)C(C)CC)C(C)CC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCCN)C(N)=O MDVZZVQIVBOCFB-YHVQIHHYSA-N . PDC_01363 "GILKEPVHGA - 9,12-Octadecadienoic acid (9Z,12Z)-, hydrazide conjugate" Investigative . 1339.693 . C65H110N16O14 458.43 1338.838742 1.8441 95 15 15 47 "InChI=1S/C65H110N16O14/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-51(82)79-80-65(95)70-39-53(84)77-56(43(7)10-2)63(93)75-48(35-41(3)4)60(90)73-46(28-25-26-33-66)59(89)74-47(31-32-54(85)86)64(94)81-34-27-29-50(81)61(91)78-55(42(5)6)62(92)76-49(36-45-37-68-40-71-45)58(88)69-38-52(83)72-44(8)57(67)87/h14-15,17-18,37,40-44,46-50,55-56H,9-13,16,19-36,38-39,66H2,1-8H3,(H2,67,87)(H,68,71)(H,69,88)(H,72,83)(H,73,90)(H,74,89)(H,75,93)(H,76,92)(H,77,84)(H,78,91)(H,79,82)(H,85,86)(H2,70,80,95)/b15-14-,18-17-/t43-,44-,46-,47-,48-,49-,50-,55-,56-/m0/s1" CCCCC/C=C\C/C=C\CCCCCCCC(=O)NNC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](C)C(N)=O)C(C)C)[C@@H](C)CC CCCCCC=CCC=CCCCCCCCC(=O)NNC(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(C)C(N)=O)C(C)C)C(C)CC IXVXJNQIFMFCBR-ARNBQISOSA-N . PDC_01364 GILKEPVHGA - (9Z)-9-Octadecenoic acid hydrazide conjugate Investigative . 1341.709 . C65H112N16O14 458.43 1340.854392 2.0681 95 15 15 48 "InChI=1S/C65H112N16O14/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-51(82)79-80-65(95)70-39-53(84)77-56(43(7)10-2)63(93)75-48(35-41(3)4)60(90)73-46(28-25-26-33-66)59(89)74-47(31-32-54(85)86)64(94)81-34-27-29-50(81)61(91)78-55(42(5)6)62(92)76-49(36-45-37-68-40-71-45)58(88)69-38-52(83)72-44(8)57(67)87/h17-18,37,40-44,46-50,55-56H,9-16,19-36,38-39,66H2,1-8H3,(H2,67,87)(H,68,71)(H,69,88)(H,72,83)(H,73,90)(H,74,89)(H,75,93)(H,76,92)(H,77,84)(H,78,91)(H,79,82)(H,85,86)(H2,70,80,95)/b18-17-/t43-,44-,46-,47-,48-,49-,50-,55-,56-/m0/s1" CCCCCCCC/C=C\CCCCCCCC(=O)NNC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](C)C(N)=O)C(C)C)[C@@H](C)CC CCCCCCCCC=CCCCCCCCC(=O)NNC(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(C)C(N)=O)C(C)C)C(C)CC NUDMJMIXFXJCOG-SQAXSNDLSA-N . PDC_01365 "GILKEPVHGA - Cholest-5-en-3-ol (3β)-, 3-(hydrazinecarboxylate) conjugate" Investigative . 1489.914 . C75H124N16O15 467.66 1488.943207 4.0506 106 15 16 39 "InChI=1S/C75H124N16O15/c1-13-44(8)63(87-60(93)39-80-72(104)89-90-73(105)106-49-28-30-74(11)47(35-49)22-23-50-52-25-24-51(45(9)19-16-18-41(2)3)75(52,12)31-29-53(50)74)70(102)85-56(34-42(4)5)67(99)83-54(20-14-15-32-76)66(98)84-55(26-27-61(94)95)71(103)91-33-17-21-58(91)68(100)88-62(43(6)7)69(101)86-57(36-48-37-78-40-81-48)65(97)79-38-59(92)82-46(10)64(77)96/h22,37,40-46,49-58,62-63H,13-21,23-36,38-39,76H2,1-12H3,(H2,77,96)(H,78,81)(H,79,97)(H,82,92)(H,83,99)(H,84,98)(H,85,102)(H,86,101)(H,87,93)(H,88,100)(H,90,105)(H,94,95)(H2,80,89,104)/t44-,45?,46-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-,62-,63-,74-,75+/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)NNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](C)C(N)=O)C(C)C CCC(C)C(NC(=O)CNC(=O)NNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(C)C(N)=O)C(C)C LZDYLUTWLXWRLZ-DNFWLDKSSA-N . PDC_01366 EGFLG - Methotrexate conjugate Investigative . 1045.213 . C50H72N14O11 361.45 1044.550499 -0.3321 75 9 19 34 "InChI=1S/C50H72N14O11/c1-32(2)26-38(48(70)56-29-40(65)54-19-9-21-74-23-25-75-24-22-73-20-8-18-51)61-49(71)39(27-33-10-6-5-7-11-33)59-41(66)30-57-47(69)37(16-17-42(67)72-4)60-46(68)34-12-14-36(15-13-34)64(3)31-35-28-55-45-43(58-35)44(52)62-50(53)63-45/h5-7,10-15,28,32,37-39H,8-9,16-27,29-31,51H2,1-4H3,(H,54,65)(H,56,70)(H,57,69)(H,59,66)(H,60,68)(H,61,71)(H4,52,53,55,62,63)/t37-,38-,39-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCCOCCOCCOCCCN HYGNNTBNJUCUOR-IGMOWHQGSA-N . PDC_01367 Tetrapeptide 23 - Methotrexate conjugate 1 Investigative . 1079.23 . C53H70N14O11 375.44 1078.534849 -0.0077 78 9 19 34 "InChI=1S/C53H70N14O11/c1-67(33-37-32-59-47-45(60-37)46(56)65-53(57)66-47)38-17-15-36(16-18-38)48(70)61-39(19-20-44(69)75-2)50(72)64-42(31-43(55)68)52(74)63-41(30-35-13-7-4-8-14-35)51(73)62-40(29-34-11-5-3-6-12-34)49(71)58-22-10-24-77-26-28-78-27-25-76-23-9-21-54/h3-8,11-18,32,39-42H,9-10,19-31,33,54H2,1-2H3,(H2,55,68)(H,58,71)(H,61,70)(H,62,73)(H,63,74)(H,64,72)(H4,56,57,59,65,66)/t39-,40-,41-,42-/m0/s1" COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOCCOCCOCCCN COC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCOCCOCCOCCCN DVVNQEOGYRYVSL-IWWWZYECSA-N . PDC_01368 XGFLG - Methotrexate conjugate 2 Investigative . 1045.213 . C50H72N14O11 361.45 1044.550499 -0.3321 75 9 19 34 "InChI=1S/C50H72N14O11/c1-32(2)26-38(47(69)57-29-41(66)54-19-9-21-74-23-25-75-24-22-73-20-8-18-51)61-48(70)39(27-33-10-6-5-7-11-33)59-42(67)30-55-40(65)17-16-37(49(71)72-4)60-46(68)34-12-14-36(15-13-34)64(3)31-35-28-56-45-43(58-35)44(52)62-50(53)63-45/h5-7,10-15,28,32,37-39H,8-9,16-27,29-31,51H2,1-4H3,(H,54,66)(H,55,65)(H,57,69)(H,59,67)(H,60,68)(H,61,70)(H4,52,53,56,62,63)/t37-,38-,39-/m0/s1" COC(=O)[C@H](CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCCCOCCOCCOCCCN)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 COC(=O)C(CCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCCOCCOCCOCCCN)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 WZSCZSNCQUKHBV-IGMOWHQGSA-N . PDC_01369 Tetrapeptide 23 - Methotrexate conjugate 2 Investigative . 1065.203 . C52H68N14O11 386.44 1064.519199 -0.0961 77 10 18 34 "InChI=1S/C52H68N14O11/c1-66(32-36-31-58-46-44(59-36)45(55)64-52(56)65-46)37-16-14-35(15-17-37)47(70)60-38(18-19-43(68)69)49(72)63-41(30-42(54)67)51(74)62-40(29-34-12-6-3-7-13-34)50(73)61-39(28-33-10-4-2-5-11-33)48(71)57-21-9-23-76-25-27-77-26-24-75-22-8-20-53/h2-7,10-17,31,38-41H,8-9,18-30,32,53H2,1H3,(H2,54,67)(H,57,71)(H,60,70)(H,61,73)(H,62,74)(H,63,72)(H,68,69)(H4,55,56,58,64,65)/t38-,39-,40-,41-/m0/s1" CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOCCOCCOCCCN)cc1 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCCCOCCOCCOCCCN)cc1 WNWYLBQKQYBZAX-MFDNGWNGSA-N . PDC_01370 "Tripeptide 69 - 3-Methoxyestra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine conjugate" Investigative . 847.095 . C48H58N6O6S 160.64 846.4138546 7.4002 61 4 9 14 "InChI=1S/C48H58N6O6S/c1-29(50-42(55)30(2)51-46(58)60-47(3,4)5)43(56)52-40(28-61-27-32-15-11-8-12-16-32)44(57)54-45-49-25-34-24-39-38-19-17-33-23-35(59-26-31-13-9-7-10-14-31)18-20-36(33)37(38)21-22-48(39,6)41(34)53-45/h7-16,18,20,23,25,29-30,37-40H,17,19,21-22,24,26-28H2,1-6H3,(H,50,55)(H,51,58)(H,52,56)(H,49,53,54,57)/t29-,30-,37+,38+,39-,40-,48-/m0/s1" C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CSCc1ccccc1)C(=O)Nc1ncc2c(n1)[C@@]1(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C2 CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CSCc1ccccc1)C(=O)Nc1ncc2c(n1)C1(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C1C2 DZMGZJVXSGQOQP-DGLNRLMGSA-N . PDC_01371 "Tetrapeptide 24 - 3-Methoxyestra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine conjugate" Investigative . 937.151 . C55H64N6O8 179.1 936.478563 7.8805 69 4 10 18 "InChI=1S/C55H64N6O8/c1-35(57-50(63)47(59-53(65)69-54(2,3)4)34-67-31-37-17-11-7-12-18-37)49(62)58-46(33-66-30-36-15-9-6-10-16-36)51(64)61-52-56-29-40-28-45-44-23-21-39-27-41(68-32-38-19-13-8-14-20-38)22-24-42(39)43(44)25-26-55(45,5)48(40)60-52/h6-20,22,24,27,29,35,43-47H,21,23,25-26,28,30-34H2,1-5H3,(H,57,63)(H,58,62)(H,59,65)(H,56,60,61,64)/t35-,43+,44+,45-,46-,47-,55-/m0/s1" C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ncc2c(n1)[C@@]1(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C2 CC(NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(COCc1ccccc1)C(=O)Nc1ncc2c(n1)C1(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C1C2 AZMLMSNKKGIRBZ-PUGZCKGKSA-N . PDC_01372 "Tetrapeptide 25 - 3-Methoxyestra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine conjugate" Investigative . 923.124 . C54H62N6O8 179.1 922.4629129 7.492 68 4 10 18 "InChI=1S/C54H62N6O8/c1-53(2,3)68-52(64)58-45(33-65-30-35-14-8-5-9-15-35)49(62)55-29-47(61)57-46(34-66-31-36-16-10-6-11-17-36)50(63)60-51-56-28-39-27-44-43-22-20-38-26-40(67-32-37-18-12-7-13-19-37)21-23-41(38)42(43)24-25-54(44,4)48(39)59-51/h5-19,21,23,26,28,42-46H,20,22,24-25,27,29-34H2,1-4H3,(H,55,62)(H,57,61)(H,58,64)(H,56,59,60,63)/t42-,43-,44+,45+,46+,54+/m1/s1" CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ncc2c(n1)[C@@]1(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C2 CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)NCC(=O)NC(COCc1ccccc1)C(=O)Nc1ncc2c(n1)C1(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C1C2 NZBSKXDASFXZDC-AOKGJULRSA-N . PDC_01373 "Tripeptide 70 - 3-Methoxyestra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine conjugate" Investigative . 839.075 . C49H54N6O5S 157.56 838.3876398 6.6426 61 4 9 17 "InChI=1S/C49H54N6O5S/c1-49-22-21-39-38-20-18-37(60-28-33-13-7-3-8-14-33)23-35(38)17-19-40(39)41(49)24-36-25-52-48(54-45(36)49)55-47(58)43(31-61-30-34-15-9-4-10-16-34)53-44(56)26-51-46(57)42(50)29-59-27-32-11-5-2-6-12-32/h2-16,18,20,23,25,39-43H,17,19,21-22,24,26-31,50H2,1H3,(H,51,57)(H,53,56)(H,52,54,55,58)/t39-,40-,41+,42+,43+,49+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1Cc1cnc(NC(=O)[C@H](CSCc3ccccc3)NC(=O)CNC(=O)[C@@H](N)COCc3ccccc3)nc12 CC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1Cc1cnc(NC(=O)C(CSCc3ccccc3)NC(=O)CNC(=O)C(N)COCc3ccccc3)nc12 HHSMVWZPEZWOQU-LJBYADJVSA-N . PDC_01374 "Tripeptide 71 - 3-(Phenylmethoxy)estra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine conjugate" Investigative . 837.034 . C50H56N6O6 166.79 836.4261335 6.3145 62 4 9 17 "InChI=1S/C50H56N6O6/c1-32(53-47(58)43(51)30-60-27-33-12-6-3-7-13-33)46(57)54-44(31-61-28-34-14-8-4-9-15-34)48(59)56-49-52-26-37-25-42-41-20-18-36-24-38(62-29-35-16-10-5-11-17-35)19-21-39(36)40(41)22-23-50(42,2)45(37)55-49/h3-17,19,21,24,26,32,40-44H,18,20,22-23,25,27-31,51H2,1-2H3,(H,53,58)(H,54,57)(H,52,55,56,59)/t32-,40+,41+,42-,43-,44-,50-/m0/s1" C[C@H](NC(=O)[C@@H](N)COCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ncc2c(n1)[C@@]1(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C2 CC(NC(=O)C(N)COCc1ccccc1)C(=O)NC(COCc1ccccc1)C(=O)Nc1ncc2c(n1)C1(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C1C2 DZFDHULFMMAMGW-XLFIRYFKSA-N . PDC_01375 "Tripeptide 72 - 3-(Phenylmethoxy)estra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine conjugate" Investigative . 823.007 . C49H54N6O6 166.79 822.4104834 5.926 61 4 9 17 "InChI=1S/C49H54N6O6/c1-49-22-21-39-38-20-18-37(61-29-34-15-9-4-10-16-34)23-35(38)17-19-40(39)41(49)24-36-25-52-48(54-45(36)49)55-47(58)43(31-60-28-33-13-7-3-8-14-33)53-44(56)26-51-46(57)42(50)30-59-27-32-11-5-2-6-12-32/h2-16,18,20,23,25,39-43H,17,19,21-22,24,26-31,50H2,1H3,(H,51,57)(H,53,56)(H,52,54,55,58)/t39-,40-,41+,42+,43+,49+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1Cc1cnc(NC(=O)[C@H](COCc3ccccc3)NC(=O)CNC(=O)[C@@H](N)COCc3ccccc3)nc12 CC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1Cc1cnc(NC(=O)C(COCc3ccccc3)NC(=O)CNC(=O)C(N)COCc3ccccc3)nc12 JJTPKBKIDFOHSX-LJBYADJVSA-N . PDC_01376 "Tetrapeptide 25 - 3-(Phenylmethoxy)estra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine conjugate" Investigative . 939.192 . C54H62N6O7S 169.87 938.4400693 8.2086 68 4 10 18 "InChI=1S/C54H62N6O7S/c1-53(2,3)67-52(64)58-45(32-65-30-35-14-8-5-9-15-35)49(62)55-29-47(61)57-46(34-68-33-37-18-12-7-13-19-37)50(63)60-51-56-28-39-27-44-43-22-20-38-26-40(66-31-36-16-10-6-11-17-36)21-23-41(38)42(43)24-25-54(44,4)48(39)59-51/h5-19,21,23,26,28,42-46H,20,22,24-25,27,29-34H2,1-4H3,(H,55,62)(H,57,61)(H,58,64)(H,56,59,60,63)/t42-,43-,44+,45+,46+,54+/m1/s1" CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CSCc1ccccc1)C(=O)Nc1ncc2c(n1)[C@@]1(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C2 CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)NCC(=O)NC(CSCc1ccccc1)C(=O)Nc1ncc2c(n1)C1(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C1C2 ZVTWNGSOJBNBPM-AOKGJULRSA-N . PDC_01377 EVTCVVVD - Biotin conjugate 1 Investigative . 1405.66 . C59H100N14O21S2 526.84 1404.662888 -4.4708 96 17 21 48 "InChI=1S/C59H100N14O21S2/c1-29(2)45(54(86)65-36(51(60)83)23-44(81)82)70-56(88)48(32(7)8)71-55(87)46(30(3)4)69-53(85)38(26-95-28-63-34(10)75)66-58(90)49(33(9)74)72-57(89)47(31(5)6)68-52(84)35(15-16-43(79)80)64-42(78)25-94-22-20-92-19-21-93-24-41(77)62-18-17-61-40(76)14-12-11-13-39-50-37(27-96-39)67-59(91)73-50/h29-33,35-39,45-50,74H,11-28H2,1-10H3,(H2,60,83)(H,61,76)(H,62,77)(H,63,75)(H,64,78)(H,65,86)(H,66,90)(H,68,84)(H,69,85)(H,70,88)(H,71,87)(H,72,89)(H,79,80)(H,81,82)(H2,67,73,91)/t33-,35+,36+,37+,38+,39+,45+,46+,47+,48+,49+,50+/m1/s1" CC(=O)NCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCOCC(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C)C(C)C CC(=O)NCSCC(NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)COCCOCCOCC(=O)NCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(C)C)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(N)=O)C(C)C)C(C)C)C(C)C IGPRCNRQRCCVMN-ZPFBPUMOSA-N . PDC_01378 EVTCVVVD - Biotin conjugate 2 Investigative . 1272.557 . C55H93N13O17S2 470.05 1271.625381 -2.0764 87 16 17 41 "InChI=1S/C55H93N13O17S2/c1-26(2)41(50(80)60-33(47(56)77)22-40(75)76)65-52(82)44(29(7)8)66-51(81)42(27(3)4)64-49(79)35(23-86-25-58-31(10)70)61-54(84)45(30(9)69)67-53(83)43(28(5)6)63-48(78)32(19-20-39(73)74)59-38(72)18-12-11-15-21-57-37(71)17-14-13-16-36-46-34(24-87-36)62-55(85)68-46/h26-30,32-36,41-46,69H,11-25H2,1-10H3,(H2,56,77)(H,57,71)(H,58,70)(H,59,72)(H,60,80)(H,61,84)(H,63,78)(H,64,79)(H,65,82)(H,66,81)(H,67,83)(H,73,74)(H,75,76)(H2,62,68,85)/t30-,32+,33+,34+,35+,36+,41+,42+,43+,44+,45+,46+/m1/s1" CC(=O)NCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C)C(C)C CC(=O)NCSCC(NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(C)C)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(N)=O)C(C)C)C(C)C)C(C)C MBJMKMPUHYGESM-YHXMAEBLSA-N . PDC_01379 EVTCVVVD - Biotin conjugate 3 Investigative . 1159.397 . C49H82N12O16S2 440.95 1158.541317 -2.753 79 15 16 35 "InChI=1S/C49H82N12O16S2/c1-21(2)35(44(72)53-28(41(50)69)17-34(67)68)58-46(74)38(24(7)8)59-45(73)36(22(3)4)57-43(71)30(18-78-20-51-26(10)63)54-48(76)39(25(9)62)60-47(75)37(23(5)6)56-42(70)27(15-16-33(65)66)52-32(64)14-12-11-13-31-40-29(19-79-31)55-49(77)61-40/h21-25,27-31,35-40,62H,11-20H2,1-10H3,(H2,50,69)(H,51,63)(H,52,64)(H,53,72)(H,54,76)(H,56,70)(H,57,71)(H,58,74)(H,59,73)(H,60,75)(H,65,66)(H,67,68)(H2,55,61,77)/t25-,27+,28+,29+,30+,31+,35+,36+,37+,38+,39+,40+/m1/s1" CC(=O)NCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C)C(C)C CC(=O)NCSCC(NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CCCCC1SCC2NC(=O)NC21)C(C)C)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(N)=O)C(C)C)C(C)C)C(C)C HDNKUPYDKPFMBD-MPQJKLDDSA-N . PDC_01380 AXAXQAXAX - N-[2-[2-(4-Nitrophenyl)ethynyl]-5-(2-phenylethynyl)phenyl]acetamide conjugate Investigative . 1294.565 . C64H83N11O14S2 360.44 1293.556238 4.083 91 10 16 28 "InChI=1S/C64H83N11O14S2/c1-38(65-50(76)22-18-17-21-47-35-36-90-91-47)52(78)71-61(5,6)57(83)67-40(3)54(80)73-63(9,10)59(85)70-48(56(82)66-39(2)53(79)72-62(7,8)58(84)68-41(4)55(81)74-64(11,12)60(86)89-13)33-34-51(77)69-49-37-44(24-23-42-19-15-14-16-20-42)26-30-45(49)29-25-43-27-31-46(32-28-43)75(87)88/h14-16,19-20,26-28,30-32,37-41,47-48H,17-18,21-22,33-36H2,1-13H3,(H,65,76)(H,66,82)(H,67,83)(H,68,84)(H,69,77)(H,70,85)(H,71,78)(H,72,79)(H,73,80)(H,74,81)/t38-,39-,40-,41-,47?,48-/m0/s1" COC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)Nc1cc(C#Cc2ccccc2)ccc1C#Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)CCCCC1CCSS1 COC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CCC(=O)Nc1cc(C#Cc2ccccc2)ccc1C#Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CCCCC1CCSS1 SAUNVAJXRRNXDE-ICKFMFMCSA-N . PDC_01381 QAXAX - N-[2-[2-(4-Nitrophenyl)ethynyl]-5-(2-phenylethynyl)phenyl]acetamide conjugate Investigative . 893.995 . C47H55N7O11 253.27 893.3959556 3.9784 65 6 11 15 "InChI=1S/C47H55N7O11/c1-29(39(56)52-46(6,7)42(59)49-30(2)40(57)53-47(8,9)43(60)64-10)48-41(58)36(51-44(61)65-45(3,4)5)26-27-38(55)50-37-28-33(17-16-31-14-12-11-13-15-31)19-23-34(37)22-18-32-20-24-35(25-21-32)54(62)63/h11-15,19-21,23-25,28-30,36H,26-27H2,1-10H3,(H,48,58)(H,49,59)(H,50,55)(H,51,61)(H,52,56)(H,53,57)/t29-,30-,36-/m0/s1" COC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)Nc1cc(C#Cc2ccccc2)ccc1C#Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C COC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CCC(=O)Nc1cc(C#Cc2ccccc2)ccc1C#Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C OVJJSVYJRVNNGP-ABCZBHHISA-N . PDC_01382 Tetrapeptide 26 - Estradiol conjugate 1 Investigative . 1279.42 . C62H82N14O16 494.8 1278.603323 -1.32226 92 17 15 35 "InChI=1S/C62H82N14O16/c1-62-23-22-39-38-19-17-37(28-36(38)16-18-40(39)41(62)20-21-48(62)77)92-33-51(80)71-42(14-8-24-67-60(63)64)54(85)69-31-49(78)72-45(29-52(81)82)57(88)75-44(26-34-10-4-2-5-11-34)56(87)74-43(15-9-25-68-61(65)66)55(86)70-32-50(79)73-46(30-53(83)84)58(89)76-47(59(90)91)27-35-12-6-3-7-13-35/h2-7,10-13,17,19,28,39-47H,8-9,14-16,18,20-27,29-33H2,1H3,(H,69,85)(H,70,86)(H,71,80)(H,72,78)(H,73,79)(H,74,87)(H,75,88)(H,76,89)(H,81,82)(H,83,84)(H,90,91)(H4,63,64,67)(H4,65,66,68)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,62+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(=O)O)cc4CCC3C1CCC2=O OUAMZKQMFJFJNC-DWOFCKEMSA-N . PDC_01383 Tetrapeptide 27 - Estradiol conjugate 1 Investigative . 1183.332 . C54H82N14O16 494.8 1182.603323 -2.49566 84 17 15 33 "InChI=1S/C54H82N14O16/c1-26(2)44(50(81)66-35(9-7-19-60-53(57)58)47(78)62-24-40(71)65-37(22-43(75)76)49(80)68-45(27(3)4)51(82)83)67-48(79)36(21-42(73)74)64-39(70)23-61-46(77)34(8-6-18-59-52(55)56)63-41(72)25-84-29-11-13-30-28(20-29)10-12-32-31(30)16-17-54(5)33(32)14-15-38(54)69/h11,13,20,26-27,31-37,44-45H,6-10,12,14-19,21-25H2,1-5H3,(H,61,77)(H,62,78)(H,63,72)(H,64,70)(H,65,71)(H,66,81)(H,67,79)(H,68,80)(H,73,74)(H,75,76)(H,82,83)(H4,55,56,59)(H4,57,58,60)/t31-,32-,33+,34+,35+,36+,37+,44+,45+,54+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)C(C)C)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12)C(C)C)C(=O)O SCVAPDYJNIABQB-GEYJGNMHSA-N . PDC_01384 Tetrapeptide 26 - Estradiol conjugate 2 Investigative . 1159.222 . C50H74N14O18 535.26 1158.530552 -5.82306 82 19 17 33 "InChI=1S/C50H74N14O18/c1-50-13-12-27-26-9-7-25(16-24(26)6-8-28(27)29(50)10-11-36(50)67)82-23-39(70)59-30(4-2-14-55-48(51)52)42(75)57-19-37(68)60-32(17-40(71)72)44(77)63-34(21-65)46(79)62-31(5-3-15-56-49(53)54)43(76)58-20-38(69)61-33(18-41(73)74)45(78)64-35(22-66)47(80)81/h7,9,16,27-35,65-66H,2-6,8,10-15,17-23H2,1H3,(H,57,75)(H,58,76)(H,59,70)(H,60,68)(H,61,69)(H,62,79)(H,63,77)(H,64,78)(H,71,72)(H,73,74)(H,80,81)(H4,51,52,55)(H4,53,54,56)/t27-,28-,29+,30+,31+,32+,33+,34+,35+,50+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)cc4CCC3C1CCC2=O WVWHGVPTIRXMFZ-BXQIUQQSSA-N . PDC_01385 Tetrapeptide 28 - Estradiol conjugate 1 Investigative . 1381.509 . C66H88N14O19 541.33 1380.635017 -1.11476 99 18 17 39 "InChI=1S/C66H88N14O19/c1-66-25-24-41-40-19-17-39(98-35-54(84)76-45(15-9-27-72-65(69)70)59(91)74-34-53(83)78-47(32-56(87)88)61(93)80-49(63(96)97)29-37-12-6-3-7-13-37)30-38(40)16-18-42(41)43(66)20-21-50(66)99-57(89)23-22-51(81)75-44(14-8-26-71-64(67)68)58(90)73-33-52(82)77-46(31-55(85)86)60(92)79-48(62(94)95)28-36-10-4-2-5-11-36/h2-7,10-13,17,19,30,41-50H,8-9,14-16,18,20-29,31-35H2,1H3,(H,73,90)(H,74,91)(H,75,81)(H,76,84)(H,77,82)(H,78,83)(H,79,92)(H,80,93)(H,85,86)(H,87,88)(H,94,95)(H,96,97)(H4,67,68,71)(H4,69,70,72)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,66+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(=O)O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O VDXJDRUSZRHJQJ-ANBONMNPSA-N . PDC_01386 Tetrapeptide 26 - Estradiol conjugate 3 Investigative . 1285.421 . C58H88N14O19 541.33 1284.635017 -2.28816 91 18 17 37 "InChI=1S/C58H88N14O19/c1-28(2)48(54(86)87)71-52(84)38(23-45(77)78)69-42(74)25-65-50(82)36(8-6-20-63-56(59)60)67-41(73)16-17-47(81)91-40-15-14-35-34-12-10-30-22-31(11-13-32(30)33(34)18-19-58(35,40)5)90-27-44(76)68-37(9-7-21-64-57(61)62)51(83)66-26-43(75)70-39(24-46(79)80)53(85)72-49(29(3)4)55(88)89/h11,13,22,28-29,33-40,48-49H,6-10,12,14-21,23-27H2,1-5H3,(H,65,82)(H,66,83)(H,67,73)(H,68,76)(H,69,74)(H,70,75)(H,71,84)(H,72,85)(H,77,78)(H,79,80)(H,86,87)(H,88,89)(H4,59,60,63)(H4,61,62,64)/t33-,34-,35+,36+,37+,38+,39+,40+,48+,49+,58+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)ccc4[C@H]3CC[C@]12C)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CCC(=O)OC1CCC2C3CCc4cc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)ccc4C3CCC12C)C(=O)O QFOOAZASHYCHMN-JHNKEAEBSA-N . PDC_01387 Tetrapeptide 27 - Estradiol conjugate 2 Investigative . 1261.311 . C54H80N14O21 581.79 1260.562246 -5.61556 89 20 19 37 "InChI=1S/C54H80N14O21/c1-54-15-14-29-28-9-7-27(88-25-42(74)64-33(5-3-17-60-53(57)58)47(81)62-22-41(73)66-35(20-44(77)78)49(83)68-37(24-70)51(86)87)18-26(28)6-8-30(29)31(54)10-11-38(54)89-45(79)13-12-39(71)63-32(4-2-16-59-52(55)56)46(80)61-21-40(72)65-34(19-43(75)76)48(82)67-36(23-69)50(84)85/h7,9,18,29-38,69-70H,2-6,8,10-17,19-25H2,1H3,(H,61,80)(H,62,81)(H,63,71)(H,64,74)(H,65,72)(H,66,73)(H,67,82)(H,68,83)(H,75,76)(H,77,78)(H,84,85)(H,86,87)(H4,55,56,59)(H4,57,58,60)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,54+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O ZTZMQYKNCWDFLZ-LGBKTZRRSA-N . PDC_01388 RGDFRGDF - Estradiol conjugate 1 Investigative . 1639.789 . C83H98N16O20 520.1 1638.71433 3.29934 119 14 22 43 "InChI=1S/C83H98N16O20/c1-83-38-37-60-59-34-32-58(43-57(59)31-33-61(60)62(83)35-36-69(83)100)116-51-72(103)90-63(29-17-39-86-81(84)96-98(112)113)75(106)88-46-70(101)91-66(44-73(104)117-48-54-23-11-4-12-24-54)78(109)94-65(41-52-19-7-2-8-20-52)77(108)93-64(30-18-40-87-82(85)97-99(114)115)76(107)89-47-71(102)92-67(45-74(105)118-49-55-25-13-5-14-26-55)79(110)95-68(42-53-21-9-3-10-22-53)80(111)119-50-56-27-15-6-16-28-56/h2-16,19-28,32,34,43,60-68H,17-18,29-31,33,35-42,44-51H2,1H3,(H,88,106)(H,89,107)(H,90,103)(H,91,101)(H,92,102)(H,93,108)(H,94,109)(H,95,110)(H3,84,86,96)(H3,85,87,97)/t60-,61-,62+,63+,64+,65+,66+,67+,68+,83+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](Cc5ccccc5)C(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(Cc5ccccc5)C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(Cc5ccccc5)C(=O)OCc5ccccc5)cc4CCC3C1CCC2=O AJIYCCKLTKROIN-USBIEDOOSA-N . PDC_01389 RGDFRGDF - Estradiol conjugate 9 Investigative . 1543.701 . C75H98N16O20 520.1 1542.71433 2.12594 111 14 22 41 "InChI=1S/C75H98N16O20/c1-44(2)65(71(102)85-56(24-16-34-79-74(77)89-91(106)107)68(99)81-39-61(94)84-58(37-64(97)110-41-47-19-11-7-12-20-47)70(101)87-66(45(3)4)72(103)111-42-48-21-13-8-14-22-48)86-69(100)57(36-63(96)109-40-46-17-9-6-10-18-46)83-60(93)38-80-67(98)55(23-15-33-78-73(76)88-90(104)105)82-62(95)43-108-50-26-28-51-49(35-50)25-27-53-52(51)31-32-75(5)54(53)29-30-59(75)92/h6-14,17-22,26,28,35,44-45,52-58,65-66H,15-16,23-25,27,29-34,36-43H2,1-5H3,(H,80,98)(H,81,99)(H,82,95)(H,83,93)(H,84,94)(H,85,102)(H,86,100)(H,87,101)(H3,76,78,88)(H3,77,79,89)/t52-,53-,54+,55+,56+,57+,58+,65+,66+,75+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C CC(C)C(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12)C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(C(=O)OCc1ccccc1)C(C)C HRRDDJHWCGQZJO-VSRYKOTRSA-N . PDC_01390 RGDFRGDF - Estradiol conjugate 5 Investigative . 1699.841 . C85H102N16O22 538.56 1698.735459 3.24754 123 14 24 47 "InChI=1S/C85H102N16O22/c1-85-38-37-62-61-34-32-60(41-59(61)31-33-63(62)64(85)35-36-71(85)102)120-53-74(105)92-65(29-17-39-88-83(86)98-100(114)115)77(108)90-44-72(103)93-67(42-75(106)121-48-56-23-11-4-12-24-56)79(110)96-69(51-118-46-54-19-7-2-8-20-54)81(112)95-66(30-18-40-89-84(87)99-101(116)117)78(109)91-45-73(104)94-68(43-76(107)122-49-57-25-13-5-14-26-57)80(111)97-70(52-119-47-55-21-9-3-10-22-55)82(113)123-50-58-27-15-6-16-28-58/h2-16,19-28,32,34,41,62-70H,17-18,29-31,33,35-40,42-53H2,1H3,(H,90,108)(H,91,109)(H,92,105)(H,93,103)(H,94,104)(H,95,112)(H,96,110)(H,97,111)(H3,86,88,98)(H3,87,89,99)/t62-,63-,64+,65+,66+,67+,68+,69+,70+,85+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](COCc5ccccc5)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](COCc5ccccc5)C(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(COCc5ccccc5)C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(COCc5ccccc5)C(=O)OCc5ccccc5)cc4CCC3C1CCC2=O YLBHXWYXMAIZOX-BAAKMJAZSA-N . PDC_01391 Tetrapeptide 29 - Estradiol conjugate Investigative . 1832.003 . C94H110N16O23 555.63 1830.792974 5.16564 133 14 25 49 "InChI=1S/C94H110N16O23/c1-94-45-44-69-68-39-37-67(128-59-82(114)102-73(35-21-47-98-93(96)108-110(126)127)87(119)100-54-81(113)104-75(52-85(117)130-56-63-28-14-5-15-29-63)89(121)106-77(49-61-24-10-3-11-25-61)91(123)132-58-65-32-18-7-19-33-65)50-66(68)36-38-70(69)71(94)40-41-78(94)133-83(115)43-42-79(111)101-72(34-20-46-97-92(95)107-109(124)125)86(118)99-53-80(112)103-74(51-84(116)129-55-62-26-12-4-13-27-62)88(120)105-76(48-60-22-8-2-9-23-60)90(122)131-57-64-30-16-6-17-31-64/h2-19,22-33,37,39,50,69-78H,20-21,34-36,38,40-49,51-59H2,1H3,(H,99,118)(H,100,119)(H,101,111)(H,102,114)(H,103,112)(H,104,113)(H,105,120)(H,106,121)(H3,95,97,107)(H3,96,98,108)/t69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,94+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](Cc5ccccc5)C(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(Cc5ccccc5)C(=O)OCc5ccccc5)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1 UTDPVSFLEFSAGC-KGQUKYABSA-N . PDC_01392 Tetrapeptide 27 - Estradiol conjugate 3 Investigative . 1061.203 . C56H68N8O13 298.74 1060.490584 4.03257 77 8 14 26 "InChI=1S/C56H68N8O13/c1-56-26-25-42-41-22-20-40(28-39(41)19-21-43(42)44(56)23-24-48(56)65)75-35-50(67)60-45(18-11-27-58-55(57)63-64(72)73)52(69)59-30-49(66)61-46(29-51(68)76-32-37-14-7-3-8-15-37)53(70)62-47(34-74-31-36-12-5-2-6-13-36)54(71)77-33-38-16-9-4-10-17-38/h2-10,12-17,20,22,28,42-48,65H,11,18-19,21,23-27,29-35H2,1H3,(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H3,57,58,63)/t42-,43-,44+,45+,46+,47+,48+,56+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](COCc5ccccc5)C(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(COCc5ccccc5)C(=O)OCc5ccccc5)cc4CCC3C1CCC2O ZQBUBPKKRQTKEM-FRCGWLJJSA-N . PDC_01393 Tetrapeptide 28 - Estradiol conjugate 2 Investigative . 803.914 . C41H53N7O10 279.2 803.3853909 1.12647 58 9 9 19 "InChI=1S/C41H53N7O10/c1-41-16-15-27-26-12-10-25(19-24(26)9-11-28(27)29(41)13-14-33(41)49)58-22-35(51)46-30(8-5-17-44-40(42)43)37(54)45-21-34(50)47-31(20-36(52)53)38(55)48-32(39(56)57)18-23-6-3-2-4-7-23/h2-4,6-7,10,12,19,27-32H,5,8-9,11,13-18,20-22H2,1H3,(H,45,54)(H,46,51)(H,47,50)(H,48,55)(H,52,53)(H,56,57)(H4,42,43,44)/t27-,28-,29+,30+,31+,32+,41+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(=O)O)cc4CCC3C1CCC2=O QKPHDZJMJRICNH-YISOEFBASA-N . PDC_01394 Tetrapeptide 26 - Estradiol conjugate 4 Investigative . 757.886 . C37H55N7O10 282.36 757.401041 0.33157 54 10 9 18 "InChI=1S/C37H55N7O10/c1-19(2)32(35(52)53)44-34(51)27(16-31(48)49)43-29(46)17-41-33(50)26(5-4-14-40-36(38)39)42-30(47)18-54-21-7-9-22-20(15-21)6-8-24-23(22)12-13-37(3)25(24)10-11-28(37)45/h7,9,15,19,23-28,32,45H,4-6,8,10-14,16-18H2,1-3H3,(H,41,50)(H,42,47)(H,43,46)(H,44,51)(H,48,49)(H,52,53)(H4,38,39,40)/t23-,24-,25+,26+,27+,28+,32+,37+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12)C(=O)O ZISOEAVJEHQZSO-VUIWUGGPSA-N . PDC_01395 Tetrapeptide 27 - Estradiol conjugate 4 Investigative . 745.831 . C35H51N7O11 302.59 745.3646555 -1.33213 53 11 10 18 "InChI=1S/C35H51N7O11/c1-35-11-10-21-20-7-5-19(13-18(20)4-6-22(21)23(35)8-9-27(35)44)53-17-29(46)40-24(3-2-12-38-34(36)37)31(49)39-15-28(45)41-25(14-30(47)48)32(50)42-26(16-43)33(51)52/h5,7,13,21-27,43-44H,2-4,6,8-12,14-17H2,1H3,(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)(H,51,52)(H4,36,37,38)/t21-,22-,23+,24+,25+,26+,27+,35+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)cc4CCC3C1CCC2O ZUCVCNGDXQNYFU-MPSIUXPZSA-N . PDC_01396 Tetrapeptide 28 - Estradiol conjugate 3 Investigative . 847.967 . C43H57N7O11 299.43 847.4116056 1.57617 61 10 10 20 "InChI=1S/C43H57N7O11/c1-43-18-17-28-27-12-10-26(51)21-25(27)9-11-29(28)30(43)13-14-34(43)61-38(56)16-15-35(52)48-31(8-5-19-46-42(44)45)39(57)47-23-36(53)49-32(22-37(54)55)40(58)50-33(41(59)60)20-24-6-3-2-4-7-24/h2-4,6-7,10,12,21,28-34,51H,5,8-9,11,13-20,22-23H2,1H3,(H,47,57)(H,48,52)(H,49,53)(H,50,58)(H,54,55)(H,59,60)(H4,44,45,46)/t28-,29-,30+,31+,32+,33+,34+,43+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O CSHMIFTUBGDSKP-UZSAAMCRSA-N . PDC_01397 Tetrapeptide 26 - Estradiol conjugate 5 Investigative . 799.923 . C39H57N7O11 299.43 799.4116056 0.98947 57 10 10 19 "InChI=1S/C39H57N7O11/c1-20(2)34(37(55)56)46-36(54)28(18-32(50)51)45-31(49)19-43-35(53)27(5-4-16-42-38(40)41)44-30(48)12-13-33(52)57-29-11-10-26-25-8-6-21-17-22(47)7-9-23(21)24(25)14-15-39(26,29)3/h7,9,17,20,24-29,34,47H,4-6,8,10-16,18-19H2,1-3H3,(H,43,53)(H,44,48)(H,45,49)(H,46,54)(H,50,51)(H,55,56)(H4,40,41,42)/t24-,25-,26+,27+,28+,29+,34+,39+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C)C(=O)O UQTMAMJMLIXIBE-QXFJFRFOSA-N . PDC_01398 Tetrapeptide 27 - Estradiol conjugate 5 Investigative . 787.868 . C37H53N7O12 319.66 787.3752201 -0.67423 56 11 11 19 "InChI=1S/C37H53N7O12/c1-37-13-12-22-21-7-5-20(46)15-19(21)4-6-23(22)24(37)8-9-28(37)56-32(51)11-10-29(47)42-25(3-2-14-40-36(38)39)33(52)41-17-30(48)43-26(16-31(49)50)34(53)44-27(18-45)35(54)55/h5,7,15,22-28,45-46H,2-4,6,8-14,16-18H2,1H3,(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,49,50)(H,54,55)(H4,38,39,40)/t22-,23-,24+,25+,26+,27+,28+,37+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O CYWGVFGZHRHZFS-UKUCXORNSA-N . PDC_01399 Tetrapeptide 30 - Cyclophosphamide conjugate Investigative . 894.747 . C39H50Cl2N7O11P 256.99 893.2682974 1.2513 60 9 11 22 "InChI=1S/C39H50Cl2N7O11P/c40-16-18-48(19-17-41)60(57)47-34(15-20-59-60)46-36(53)31(22-27-11-13-29(51)14-12-27)42-35(52)30(21-26-7-3-1-4-8-26)43-37(54)32(23-49)44-38(55)33(24-50)45-39(56)58-25-28-9-5-2-6-10-28/h1-14,30-34,49-51H,15-25H2,(H,42,52)(H,43,54)(H,44,55)(H,45,56)(H,46,53)(H,47,57)/t30-,31-,32-,33-,34-,60+/m0/s1" O=C(N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCO[P@@](=O)(N(CCCl)CCCl)N1)OCc1ccccc1 O=C(NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1)OCc1ccccc1 HSEADGBLGDLEGW-NKPIBHIJSA-N . PDC_01403 RGDFRGDF - Estradiol conjugate 10 Investigative . 1227.385 . C56H86N14O17 515.03 1226.629537 -2.04596 87 18 16 34 "InChI=1S/C56H86N14O17/c1-27(2)46(52(84)68-36(9-7-21-62-55(59)60)49(81)64-26-42(74)67-38(24-44(77)78)51(83)70-47(28(3)4)53(85)86)69-50(82)37(23-43(75)76)66-41(73)25-63-48(80)35(8-6-20-61-54(57)58)65-40(72)16-17-45(79)87-39-15-14-34-33-12-10-29-22-30(71)11-13-31(29)32(33)18-19-56(34,39)5/h11,13,22,27-28,32-39,46-47,71H,6-10,12,14-21,23-26H2,1-5H3,(H,63,80)(H,64,81)(H,65,72)(H,66,73)(H,67,74)(H,68,84)(H,69,82)(H,70,83)(H,75,76)(H,77,78)(H,85,86)(H4,57,58,61)(H4,59,60,62)/t32-,33-,34+,35+,36+,37+,38+,39+,46+,47+,56+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(C)C)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C)C(C)C)C(=O)O BXWXBUHOAQPPBG-MKGAORIFSA-N . PDC_01404 RGDFRGDF - Estradiol conjugate 6 Investigative . 1203.275 . C52H78N14O19 555.49 1202.556766 -5.37336 85 20 18 34 "InChI=1S/C52H78N14O19/c1-52-15-14-28-27-9-7-26(69)18-25(27)6-8-29(28)30(52)10-11-37(52)85-43(77)13-12-38(70)61-31(4-2-16-57-50(53)54)44(78)59-21-39(71)62-33(19-41(73)74)46(80)65-35(23-67)48(82)64-32(5-3-17-58-51(55)56)45(79)60-22-40(72)63-34(20-42(75)76)47(81)66-36(24-68)49(83)84/h7,9,18,28-37,67-69H,2-6,8,10-17,19-24H2,1H3,(H,59,78)(H,60,79)(H,61,70)(H,62,71)(H,63,72)(H,64,82)(H,65,80)(H,66,81)(H,73,74)(H,75,76)(H,83,84)(H4,53,54,57)(H4,55,56,58)/t28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,52+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O LLQWXVCEYPUNDW-CQBRJZFWSA-N . PDC_01405 RGDFRGDF - Estradiol conjugate 2 Investigative . 1683.842 . C85H102N16O21 540.33 1682.740544 3.74904 122 15 23 44 "InChI=1S/C85H102N16O21/c1-85-40-39-61-60-34-32-59(102)45-58(60)31-33-62(61)63(85)35-36-70(85)122-74(106)38-37-71(103)92-64(29-17-41-88-83(86)98-100(115)116)77(109)90-48-72(104)93-67(46-75(107)119-50-55-23-11-4-12-24-55)80(112)96-66(43-53-19-7-2-8-20-53)79(111)95-65(30-18-42-89-84(87)99-101(117)118)78(110)91-49-73(105)94-68(47-76(108)120-51-56-25-13-5-14-26-56)81(113)97-69(44-54-21-9-3-10-22-54)82(114)121-52-57-27-15-6-16-28-57/h2-16,19-28,32,34,45,61-70,102H,17-18,29-31,33,35-44,46-52H2,1H3,(H,90,109)(H,91,110)(H,92,103)(H,93,104)(H,94,105)(H,95,111)(H,96,112)(H,97,113)(H3,86,88,98)(H3,87,89,99)/t61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,85+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1 DMNFFQSYMXDFDC-WXVGYUIWSA-N . PDC_01406 RGDFRGDF - Estradiol conjugate 11 Investigative . 1587.754 . C77H102N16O21 540.33 1586.740544 2.57564 114 15 23 42 "InChI=1S/C77H102N16O21/c1-45(2)67(73(105)87-57(24-16-36-81-76(79)91-93(109)110)70(102)83-41-63(97)86-59(39-66(100)112-43-48-19-11-7-12-20-48)72(104)89-68(46(3)4)74(106)113-44-49-21-13-8-14-22-49)88-71(103)58(38-65(99)111-42-47-17-9-6-10-18-47)85-62(96)40-82-69(101)56(23-15-35-80-75(78)90-92(107)108)84-61(95)31-32-64(98)114-60-30-29-55-54-27-25-50-37-51(94)26-28-52(50)53(54)33-34-77(55,60)5/h6-14,17-22,26,28,37,45-46,53-60,67-68,94H,15-16,23-25,27,29-36,38-44H2,1-5H3,(H,82,101)(H,83,102)(H,84,95)(H,85,96)(H,86,97)(H,87,105)(H,88,103)(H,89,104)(H3,78,80,90)(H3,79,81,91)/t53-,54-,55+,56+,57+,58+,59+,60+,67+,68+,77+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C CC(C)C(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C)C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(C(=O)OCc1ccccc1)C(C)C VHROEHWNSZTTAU-SYOPLLDZSA-N . PDC_01407 RGDFRGDF - Estradiol conjugate 7 Investigative . 1743.894 . C87H106N16O23 558.79 1742.761674 3.69724 126 15 25 48 "InChI=1S/C87H106N16O23/c1-87-40-39-63-62-34-32-61(104)43-60(62)31-33-64(63)65(87)35-36-72(87)126-76(108)38-37-73(105)94-66(29-17-41-90-85(88)100-102(117)118)79(111)92-46-74(106)95-68(44-77(109)123-50-57-23-11-4-12-24-57)81(113)98-70(53-121-48-55-19-7-2-8-20-55)83(115)97-67(30-18-42-91-86(89)101-103(119)120)80(112)93-47-75(107)96-69(45-78(110)124-51-58-25-13-5-14-26-58)82(114)99-71(54-122-49-56-21-9-3-10-22-56)84(116)125-52-59-27-15-6-16-28-59/h2-16,19-28,32,34,43,63-72,104H,17-18,29-31,33,35-42,44-54H2,1H3,(H,92,111)(H,93,112)(H,94,105)(H,95,106)(H,96,107)(H,97,115)(H,98,113)(H,99,114)(H3,88,90,100)(H3,89,91,101)/t63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,87+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1 CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(COCc1ccccc1)C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(COCc1ccccc1)C(=O)OCc1ccccc1 GIIGNDQAKYDIKS-BXIJTLAQSA-N . PDC_01408 RGDFRGDF - Estradiol conjugate 3 Investigative . 1281.436 . C62H84N14O16 497.96 1280.618973 -1.53046 92 18 15 35 "InChI=1S/C62H84N14O16/c1-62-23-22-39-38-19-17-37(28-36(38)16-18-40(39)41(62)20-21-48(62)77)92-33-51(80)71-42(14-8-24-67-60(63)64)54(85)69-31-49(78)72-45(29-52(81)82)57(88)75-44(26-34-10-4-2-5-11-34)56(87)74-43(15-9-25-68-61(65)66)55(86)70-32-50(79)73-46(30-53(83)84)58(89)76-47(59(90)91)27-35-12-6-3-7-13-35/h2-7,10-13,17,19,28,39-48,77H,8-9,14-16,18,20-27,29-33H2,1H3,(H,69,85)(H,70,86)(H,71,80)(H,72,78)(H,73,79)(H,74,87)(H,75,88)(H,76,89)(H,81,82)(H,83,84)(H,90,91)(H4,63,64,67)(H4,65,66,68)/t39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,62+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(=O)O)cc4CCC3C1CCC2O ITGDFMZQOVFGRP-RASKZYMBSA-N . PDC_01409 RGDFRGDF - Estradiol conjugate 12 Investigative . 1185.348 . C54H84N14O16 497.96 1184.618973 -2.70386 84 18 15 33 "InChI=1S/C54H84N14O16/c1-26(2)44(50(81)66-35(9-7-19-60-53(57)58)47(78)62-24-40(71)65-37(22-43(75)76)49(80)68-45(27(3)4)51(82)83)67-48(79)36(21-42(73)74)64-39(70)23-61-46(77)34(8-6-18-59-52(55)56)63-41(72)25-84-29-11-13-30-28(20-29)10-12-32-31(30)16-17-54(5)33(32)14-15-38(54)69/h11,13,20,26-27,31-38,44-45,69H,6-10,12,14-19,21-25H2,1-5H3,(H,61,77)(H,62,78)(H,63,72)(H,64,70)(H,65,71)(H,66,81)(H,67,79)(H,68,80)(H,73,74)(H,75,76)(H,82,83)(H4,55,56,59)(H4,57,58,60)/t31-,32-,33+,34+,35+,36+,37+,38+,44+,45+,54+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12)C(C)C)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12)C(C)C)C(=O)O XXZGNGVFMNNOMN-LVCZXKONSA-N . PDC_01410 RGDFRGDF - Estradiol conjugate 8 Investigative . 1161.238 . C50H76N14O18 538.42 1160.546202 -6.03126 82 20 17 33 "InChI=1S/C50H76N14O18/c1-50-13-12-27-26-9-7-25(16-24(26)6-8-28(27)29(50)10-11-36(50)67)82-23-39(70)59-30(4-2-14-55-48(51)52)42(75)57-19-37(68)60-32(17-40(71)72)44(77)63-34(21-65)46(79)62-31(5-3-15-56-49(53)54)43(76)58-20-38(69)61-33(18-41(73)74)45(78)64-35(22-66)47(80)81/h7,9,16,27-36,65-67H,2-6,8,10-15,17-23H2,1H3,(H,57,75)(H,58,76)(H,59,70)(H,60,68)(H,61,69)(H,62,79)(H,63,77)(H,64,78)(H,71,72)(H,73,74)(H,80,81)(H4,51,52,55)(H4,53,54,56)/t27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,50+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)cc4CCC3C1CCC2O DOSZIOCLGQERFS-BIAXULINSA-N . PDC_01411 RGDFRGDF - Estradiol conjugate 4 Investigative . 1641.805 . C83H100N16O20 523.26 1640.72998 3.09114 119 15 22 43 "InChI=1S/C83H100N16O20/c1-83-38-37-60-59-34-32-58(43-57(59)31-33-61(60)62(83)35-36-69(83)100)116-51-72(103)90-63(29-17-39-86-81(84)96-98(112)113)75(106)88-46-70(101)91-66(44-73(104)117-48-54-23-11-4-12-24-54)78(109)94-65(41-52-19-7-2-8-20-52)77(108)93-64(30-18-40-87-82(85)97-99(114)115)76(107)89-47-71(102)92-67(45-74(105)118-49-55-25-13-5-14-26-55)79(110)95-68(42-53-21-9-3-10-22-53)80(111)119-50-56-27-15-6-16-28-56/h2-16,19-28,32,34,43,60-69,100H,17-18,29-31,33,35-42,44-51H2,1H3,(H,88,106)(H,89,107)(H,90,103)(H,91,101)(H,92,102)(H,93,108)(H,94,109)(H,95,110)(H3,84,86,96)(H3,85,87,97)/t60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,83+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](Cc5ccccc5)C(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(Cc5ccccc5)C(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(Cc5ccccc5)C(=O)OCc5ccccc5)cc4CCC3C1CCC2O XODKBBMWASDUPC-PIJNZYDWSA-N . PDC_01412 Tetrapeptide 27 - Estradiol conjugate 6 Investigative . 1061.203 . C56H68N8O13 298.74 1060.490584 4.03257 77 8 14 26 "InChI=1S/C56H68N8O13/c1-56-26-25-42-41-22-20-40(28-39(41)19-21-43(42)44(56)23-24-48(56)65)75-35-50(67)60-45(18-11-27-58-55(57)63-64(72)73)52(69)59-30-49(66)61-46(29-51(68)76-32-37-14-7-3-8-15-37)53(70)62-47(34-74-31-36-12-5-2-6-13-36)54(71)77-33-38-16-9-4-10-17-38/h2-10,12-17,20,22,28,42-48,65H,11,18-19,21,23-27,29-35H2,1H3,(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H3,57,58,63)/t42-,43-,44+,45+,46+,47+,48+,56+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](COCc5ccccc5)C(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(COCc5ccccc5)C(=O)OCc5ccccc5)cc4CCC3C1CCC2O ZQBUBPKKRQTKEM-FRCGWLJJSA-N . PDC_01413 Tetrapeptide 28 - Estradiol conjugate 4 Investigative . 805.93 . C41H55N7O10 282.36 805.401041 0.91827 58 10 9 19 "InChI=1S/C41H55N7O10/c1-41-16-15-27-26-12-10-25(19-24(26)9-11-28(27)29(41)13-14-33(41)49)58-22-35(51)46-30(8-5-17-44-40(42)43)37(54)45-21-34(50)47-31(20-36(52)53)38(55)48-32(39(56)57)18-23-6-3-2-4-7-23/h2-4,6-7,10,12,19,27-33,49H,5,8-9,11,13-18,20-22H2,1H3,(H,45,54)(H,46,51)(H,47,50)(H,48,55)(H,52,53)(H,56,57)(H4,42,43,44)/t27-,28-,29+,30+,31+,32+,33+,41+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(=O)O)cc4CCC3C1CCC2O YAMJQKPJPZSIBQ-FBEOCUJZSA-N . PDC_01414 Tetrapeptide 26 - Estradiol conjugate 6 Investigative . 757.886 . C37H55N7O10 282.36 757.401041 0.33157 54 10 9 18 "InChI=1S/C37H55N7O10/c1-19(2)32(35(52)53)44-34(51)27(16-31(48)49)43-29(46)17-41-33(50)26(5-4-14-40-36(38)39)42-30(47)18-54-21-7-9-22-20(15-21)6-8-24-23(22)12-13-37(3)25(24)10-11-28(37)45/h7,9,15,19,23-28,32,45H,4-6,8,10-14,16-18H2,1-3H3,(H,41,50)(H,42,47)(H,43,46)(H,44,51)(H,48,49)(H,52,53)(H4,38,39,40)/t23-,24-,25+,26+,27+,28+,32+,37+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12)C(=O)O ZISOEAVJEHQZSO-VUIWUGGPSA-N . PDC_01415 Tetrapeptide 27 - Estradiol conjugate 7 Investigative . 745.831 . C35H51N7O11 302.59 745.3646555 -1.33213 53 11 10 18 "InChI=1S/C35H51N7O11/c1-35-11-10-21-20-7-5-19(13-18(20)4-6-22(21)23(35)8-9-27(35)44)53-17-29(46)40-24(3-2-12-38-34(36)37)31(49)39-15-28(45)41-25(14-30(47)48)32(50)42-26(16-43)33(51)52/h5,7,13,21-27,43-44H,2-4,6,8-12,14-17H2,1H3,(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)(H,51,52)(H4,36,37,38)/t21-,22-,23+,24+,25+,26+,27+,35+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)cc4CCC3C1CCC2O ZUCVCNGDXQNYFU-MPSIUXPZSA-N . PDC_01416 Tetrapeptide 28 - Estradiol conjugate 5 Investigative . 847.967 . C43H57N7O11 299.43 847.4116056 1.57617 61 10 10 20 "InChI=1S/C43H57N7O11/c1-43-18-17-28-27-12-10-26(51)21-25(27)9-11-29(28)30(43)13-14-34(43)61-38(56)16-15-35(52)48-31(8-5-19-46-42(44)45)39(57)47-23-36(53)49-32(22-37(54)55)40(58)50-33(41(59)60)20-24-6-3-2-4-7-24/h2-4,6-7,10,12,21,28-34,51H,5,8-9,11,13-20,22-23H2,1H3,(H,47,57)(H,48,52)(H,49,53)(H,50,58)(H,54,55)(H,59,60)(H4,44,45,46)/t28-,29-,30+,31+,32+,33+,34+,43+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O CSHMIFTUBGDSKP-UZSAAMCRSA-N . PDC_01417 Tetrapeptide 26 - Estradiol conjugate 7 Investigative . 799.923 . C39H57N7O11 299.43 799.4116056 0.98947 57 10 10 19 "InChI=1S/C39H57N7O11/c1-20(2)34(37(55)56)46-36(54)28(18-32(50)51)45-31(49)19-43-35(53)27(5-4-16-42-38(40)41)44-30(48)12-13-33(52)57-29-11-10-26-25-8-6-21-17-22(47)7-9-23(21)24(25)14-15-39(26,29)3/h7,9,17,20,24-29,34,47H,4-6,8,10-16,18-19H2,1-3H3,(H,43,53)(H,44,48)(H,45,49)(H,46,54)(H,50,51)(H,55,56)(H4,40,41,42)/t24-,25-,26+,27+,28+,29+,34+,39+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C)C(=O)O UQTMAMJMLIXIBE-QXFJFRFOSA-N . PDC_01418 Tetrapeptide 27 - Estradiol conjugate 8 Investigative . 787.868 . C37H53N7O12 319.66 787.3752201 -0.67423 56 11 11 19 "InChI=1S/C37H53N7O12/c1-37-13-12-22-21-7-5-20(46)15-19(21)4-6-23(22)24(37)8-9-28(37)56-32(51)11-10-29(47)42-25(3-2-14-40-36(38)39)33(52)41-17-30(48)43-26(16-31(49)50)34(53)44-27(18-45)35(54)55/h5,7,15,22-28,45-46H,2-4,6,8-14,16-18H2,1H3,(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,49,50)(H,54,55)(H4,38,39,40)/t22-,23-,24+,25+,26+,27+,28+,37+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O CYWGVFGZHRHZFS-UKUCXORNSA-N . PDC_01419 CPRGGSVC - Doxorubicin conjugate 1 Investigative . 1590.706 . C68H95N13O27S2 609.38 1589.590177 -5.85643 110 19 29 28 "InChI=1S/C68H95N13O27S2/c1-32(2)55-64(98)79-40(66(100)101)31-110-109-30-39(65(99)81-16-7-10-41(81)63(97)78-36(9-6-14-72-67(69)70)61(95)74-25-47(87)73-26-48(88)76-38(27-82)62(96)80-55)77-49(89)29-106-21-20-105-19-18-104-17-15-71-45(85)12-13-46(86)75-37-22-50(107-33(3)56(37)90)108-43-24-68(102,44(84)28-83)23-35-52(43)60(94)54-53(58(35)92)57(91)34-8-5-11-42(103-4)51(34)59(54)93/h5,8,11,32-33,36-41,43,50,55-56,82-83,90,92,94,102H,6-7,9-10,12-31H2,1-4H3,(H,71,85)(H,73,87)(H,74,95)(H,75,86)(H,76,88)(H,77,89)(H,78,97)(H,79,98)(H,80,96)(H,100,101)(H4,69,70,72)/t33-,36-,37-,38-,39-,40-,41-,43-,50-,55-,56+,68-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)NCCOCCOCCOCC(=O)N[C@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CCC(=O)NCCOCCOCCOCC(=O)NC2CSSCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C2=O)C(O)C(C)O1 REKSADBNPFOAMS-ZHNAYEQPSA-N . PDC_01420 CPRGGSVC - Doxorubicin conjugate 2 Investigative . 1401.495 . C60H80N12O23S2 552.59 1400.490069 -5.02243 97 18 25 17 "InChI=1S/C60H80N12O23S2/c1-25(2)47-56(88)70-33(58(90)91)24-97-96-23-32(57(89)72-15-7-10-34(72)55(87)69-29(9-6-14-63-59(61)62)53(85)65-19-40(78)64-20-41(79)67-31(21-73)54(86)71-47)68-39(77)13-12-38(76)66-30-16-42(94-26(3)48(30)80)95-36-18-60(92,37(75)22-74)17-28-44(36)52(84)46-45(50(28)82)49(81)27-8-5-11-35(93-4)43(27)51(46)83/h5,8,11,25-26,29-34,36,42,47-48,73-74,80,82,84,92H,6-7,9-10,12-24H2,1-4H3,(H,64,78)(H,65,85)(H,66,76)(H,67,79)(H,68,77)(H,69,87)(H,70,88)(H,71,86)(H,90,91)(H4,61,62,63)/t26-,29-,30-,31-,32-,33-,34-,36-,42-,47-,48+,60-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)N[C@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CCC(=O)NC2CSSCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C2=O)C(O)C(C)O1 DBZPIGVMYIGVMJ-WJJPDZONSA-N . PDC_01421 KTTKS - L-Ascorbic acid conjugate 2 Investigative . 1504.777 . C77H113N7O23 393.74 1503.788783 8.7233 107 8 22 41 "InChI=1S/C77H113N7O23/c1-48(104-74(6,7)8)59(66(89)81-54(38-28-30-42-79-71(95)107-77(15,16)17)64(87)82-55(68(91)92)46-101-73(3,4)5)84-67(90)60(49(2)105-75(9,10)11)83-65(88)53(37-27-29-41-78-70(94)106-76(12,13)14)80-57(85)39-40-58(86)97-47-56(102-72(96)100-45-52-35-25-20-26-36-52)61-62(98-43-50-31-21-18-22-32-50)63(69(93)103-61)99-44-51-33-23-19-24-34-51/h18-26,31-36,48-49,53-56,59-61H,27-30,37-47H2,1-17H3,(H,78,94)(H,79,95)(H,80,85)(H,81,89)(H,82,87)(H,83,88)(H,84,90)(H,91,92)/t48-,49-,53+,54+,55+,56+,59+,60+,61-/m1/s1" C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCC(=O)OC[C@H](OC(=O)OCc1ccccc1)[C@H]1OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O)[C@@H](C)OC(C)(C)C CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CCC(=O)OCC(OC(=O)OCc1ccccc1)C1OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1)C(=O)NC(C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)O)C(C)OC(C)(C)C ZPQBTSVFDORAEI-SEUHWYDTSA-N . PDC_01422 KTTKS - L-Ascorbic acid conjugate 3 Investigative . 821.835 . C33H55N7O17 408.82 821.3654433 -5.5558 57 14 18 27 "InChI=1S/C33H55N7O17/c1-15(42)23(30(51)37-18(8-4-6-12-35)28(49)38-19(13-41)32(53)54)40-31(52)24(16(2)43)39-29(50)17(7-3-5-11-34)36-21(45)9-10-22(46)56-14-20(44)27-25(47)26(48)33(55)57-27/h15-20,23-24,27,41-44,47-48H,3-14,34-35H2,1-2H3,(H,36,45)(H,37,51)(H,38,49)(H,39,50)(H,40,52)(H,53,54)/t15-,16-,17+,18+,19+,20+,23+,24+,27-/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O CC(O)C(NC(=O)C(CCCCN)NC(=O)CCC(=O)OCC(O)C1OC(=O)C(O)=C1O)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)O WZDHCBSFGKTXJY-FSGNCMTISA-N . PDC_01423 Transferrin receptor binding peptide - Artemisinin conjugate Investigative . 2113.451 . C109H141N21O23 610.91 2112.05092 6.95657 153 17 28 46 "InChI=1S/C109H141N21O23/c1-10-60(2)88(99(142)126-86(49-66-28-38-77(131)39-29-66)100(143)130-48-14-17-87(130)98(141)123-83(16-13-47-116-105(111)112)95(138)124-84(89(110)132)50-75-54-113-58-117-75)127-90(133)65(7)121-97(140)85(51-76-55-114-59-118-76)125-96(139)82(122-92(135)72-32-22-68(23-33-72)53-120-129-94(137)74-36-26-70(27-37-74)57-145-102-64(6)81-41-19-62(4)79-43-45-107(9)149-104(147-102)109(79,81)153-151-107)15-11-12-46-115-91(134)71-30-20-67(21-31-71)52-119-128-93(136)73-34-24-69(25-35-73)56-144-101-63(5)80-40-18-61(3)78-42-44-106(8)148-103(146-101)108(78,80)152-150-106/h20-39,52-55,58-65,78-88,101-104,131H,10-19,40-51,56-57H2,1-9H3,(H2,110,132)(H,113,117)(H,114,118)(H,115,134)(H,121,140)(H,122,135)(H,123,141)(H,124,138)(H,125,139)(H,126,142)(H,127,133)(H,128,136)(H,129,137)(H4,111,112,116)/b119-52+,120-53+/t60-,61+,62+,63+,64+,65-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,101-,102-,103+,104+,106+,107+,108+,109+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)c1ccc(/C=N/NC(=O)c2ccc(CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)cc1)NC(=O)c1ccc(/C=N/NC(=O)c2ccc(CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCNC(=O)c1ccc(C=NNC(=O)c2ccc(COC3OC4OC5(C)CCC6C(C)CCC(C3C)C46OO5)cc2)cc1)NC(=O)c1ccc(C=NNC(=O)c2ccc(COC3OC4OC5(C)CCC6C(C)CCC(C3C)C46OO5)cc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1cnc[nH]1)C(N)=O ILCGSFBUWNSFQP-XAGJRBBESA-N . PDC_01424 T7 - Artemisinin conjugate Investigative . 1438.656 . C72H95N17O15 465.1 1437.719355 2.38297 104 14 19 32 "InChI=1S/C72H95N17O15/c1-7-39(2)58(66(98)86-56(30-43-17-23-50(90)24-18-43)67(99)89-29-9-11-57(89)65(97)83-53(10-8-28-78-70(74)75)63(95)84-54(59(73)91)31-48-34-76-37-79-48)87-60(92)42(5)82-64(96)55(32-49-35-77-38-80-49)85-61(93)46-19-13-44(14-20-46)33-81-88-62(94)47-21-15-45(16-22-47)36-100-68-41(4)52-25-12-40(3)51-26-27-71(6)102-69(101-68)72(51,52)104-103-71/h13-24,33-35,37-42,51-58,68-69,90H,7-12,25-32,36H2,1-6H3,(H2,73,91)(H,76,79)(H,77,80)(H,82,96)(H,83,97)(H,84,95)(H,85,93)(H,86,98)(H,87,92)(H,88,94)(H4,74,75,78)/b81-33+/t39-,40+,41+,42-,51-,52-,53-,54-,55-,56-,57-,58-,68-,69+,71+,72+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(/C=N/NC(=O)c2ccc(CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)c1ccc(C=NNC(=O)c2ccc(COC3OC4OC5(C)CCC6C(C)CCC(C3C)C46OO5)cc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1cnc[nH]1)C(N)=O MYXJSYVRGVWNJJ-IADYFWDISA-N . PDC_01425 Tripeptide 73 - Vinblastine conjugate 1 Investigative . 1163.356 . C62H80N7O15+ 283.74 1162.570691 3.8344 84 6 15 18 "InChI=1S/C62H79N7O15/c1-10-34(4)49(52(75)64-43(53(76)77)27-48(72)73)65-51(74)44-19-15-23-68(44)47(71)33-69-30-36(11-2)25-37(31-69)29-61(57(78)82-8,50-39(32-69)38-17-13-14-18-42(38)63-50)41-26-40-45(28-46(41)81-7)66(6)55-60(40)21-24-67-22-16-20-59(12-3,54(60)67)56(84-35(5)70)62(55,80)58(79)83-9/h13-14,16-18,20,25-26,28,34,37,43-44,49,54-56,63,80H,10-12,15,19,21-24,27,29-33H2,1-9H3,(H3-,64,65,72,73,74,75,76,77)/p+1/t34-,37-,43-,44-,49-,54-,55+,56+,59+,60+,61-,62-,69+/m0/s1" CCC1=C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3C[N@@+](CC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)(C1)C2 CCC1=CC2CC(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)c3[nH]c4ccccc4c3C[N+](CC(=O)N3CCCC3C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)CC)(C1)C2 RRDHDKIMHSIYRV-UKNDQNDLSA-O . PDC_01426 Tripeptide 73 - Vinblastine conjugate 2 Investigative . 1343.606 . C76H92N7O15+ 261.74 1342.664592 7.152 98 4 17 22 "InChI=1S/C76H91N7O15/c1-10-46(4)63(66(88)78-57(67(89)97-45-50-25-17-14-18-26-50)37-62(86)96-44-49-23-15-13-16-24-49)79-65(87)58-29-21-33-82(58)61(85)43-83-40-48(11-2)35-51(41-83)39-75(71(90)94-8,64-53(42-83)52-27-19-20-28-56(52)77-64)55-36-54-59(38-60(55)93-7)80(6)69-74(54)31-34-81-32-22-30-73(12-3,68(74)81)70(98-47(5)84)76(69,92)72(91)95-9/h13-20,22-28,30,35-36,38,46,51,57-58,63,68-70,77,92H,10-12,21,29,31-34,37,39-45H2,1-9H3,(H-,78,79,87,88)/p+1/t46-,51-,57-,58-,63-,68-,69+,70+,73+,74+,75-,76-,83+/m0/s1" CCC1=C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3C[N@@+](CC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H](C)CC)(C1)C2 CCC1=CC2CC(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)c3[nH]c4ccccc4c3C[N+](CC(=O)N3CCCC3C(=O)NC(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(C)CC)(C1)C2 ARXHLRIRBGCZPT-QVCQAYNOSA-O . PDC_01427 Dipeptide 35 - Vinblastine conjugate 1 Investigative . 1048.268 . C58H75N6O12+ 217.34 1047.543748 4.8749 76 4 13 14 "InChI=1S/C58H74N6O12/c1-10-33(4)46(49(68)69)60-48(67)42-19-15-23-63(42)45(66)32-64-29-35(11-2)25-36(30-64)28-57(53(70)74-8,47-38(31-64)37-17-13-14-18-41(37)59-47)40-26-39-43(27-44(40)73-7)61(6)51-56(39)21-24-62-22-16-20-55(12-3,50(56)62)52(76-34(5)65)58(51,72)54(71)75-9/h13-14,16-18,20,25-27,33,36,42,46,50-52,59,72H,10-12,15,19,21-24,28-32H2,1-9H3,(H-,60,67,68,69)/p+1/t33-,36-,42-,46-,50-,51+,52+,55+,56+,57-,58-,64+/m0/s1" CCC1=C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3C[N@@+](CC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)CC)(C1)C2 CCC1=CC2CC(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)c3[nH]c4ccccc4c3C[N+](CC(=O)N3CCCC3C(=O)NC(C(=O)O)C(C)CC)(C1)C2 GARHFNBGDBCKEB-XSWJQDMXSA-O . PDC_01428 Dipeptide 35 - Vinblastine conjugate 2 Investigative . 1138.393 . C65H81N6O12+ 206.34 1137.590698 6.5337 83 3 14 16 "InChI=1S/C65H80N6O12/c1-10-39(4)53(56(75)82-38-42-20-14-13-15-21-42)67-55(74)49-24-18-28-70(49)52(73)37-71-34-41(11-2)30-43(35-71)33-64(60(76)80-8,54-45(36-71)44-22-16-17-23-48(44)66-54)47-31-46-50(32-51(47)79-7)68(6)58-63(46)26-29-69-27-19-25-62(12-3,57(63)69)59(83-40(5)72)65(58,78)61(77)81-9/h13-17,19-23,25,30-32,39,43,49,53,57-59,66,78H,10-12,18,24,26-29,33-38H2,1-9H3/p+1/t39-,43-,49-,53-,57-,58+,59+,62+,63+,64-,65-,71+/m0/s1" CCC1=C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3C[N@@+](CC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)OCc3ccccc3)[C@@H](C)CC)(C1)C2 CCC1=CC2CC(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)c3[nH]c4ccccc4c3C[N+](CC(=O)N3CCCC3C(=O)NC(C(=O)OCc3ccccc3)C(C)CC)(C1)C2 HMGXDRQPWWZQBS-JQBXFQQBSA-O . PDC_01429 Tripeptide 73 - Vinblastine conjugate 3 Investigative . 1357.633 . C77H94N7O15+ 261.74 1356.680242 7.1945 99 4 17 22 "InChI=1S/C77H93N7O15/c1-10-47(4)64(67(89)79-58(68(90)98-46-51-25-17-14-18-26-51)39-63(87)97-45-50-23-15-13-16-24-50)80-66(88)59-29-21-34-83(59)62(86)44-84-36-30-54-53-27-19-20-28-57(53)78-65(54)76(72(91)95-8,41-52(43-84)37-49(11-2)42-84)56-38-55-60(40-61(56)94-7)81(6)70-75(55)32-35-82-33-22-31-74(12-3,69(75)82)71(99-48(5)85)77(70,93)73(92)96-9/h13-20,22-28,31,37-38,40,47,52,58-59,64,69-71,78,93H,10-12,21,29-30,32-36,39,41-46H2,1-9H3,(H-,79,80,88,89)/p+1/t47-,52-,58-,59-,64-,69-,70+,71+,74+,75+,76-,77-,84+/m0/s1" CCC1=C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@@+](CC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H](C)CC)(C1)C2 CCC1=CC2CC(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)c3[nH]c4ccccc4c3CC[N+](CC(=O)N3CCCC3C(=O)NC(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C(C)CC)(C1)C2 PGRVACNQRUVBSQ-DOEZTCSKSA-O . PDC_01430 "RGD - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate 1" Investigative . 733.908 . C36H59N7O9 257.28 733.4374265 0.85497 52 8 9 14 "InChI=1S/C36H59N7O9/c1-34-12-9-21(50-3)16-20(34)7-8-22-23(34)10-13-35(2)24(22)17-27(52-36(35)11-5-15-51-36)32(49)43-25(6-4-14-40-33(38)39)31(48)41-19-28(44)42-26(30(37)47)18-29(45)46/h20-27H,4-19H2,1-3H3,(H2,37,47)(H,41,48)(H,42,44)(H,43,49)(H,45,46)(H4,38,39,40)/t20-,21-,22+,23-,24-,25-,26-,27+,34-,35-,36+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(N)=O)OC23CCCO3)C1 BSLVMUFUIGHAFH-FAXFRBNBSA-N . PDC_01431 "Tripeptide 74 - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate" Investigative . 1284.544 . C68H85N9O14S 343.34 1283.593669 7.19077 92 12 15 22 "InChI=1S/C68H85N9O14S/c1-65-26-23-43(87-3)31-39(65)15-19-44-46(65)24-27-66(2)50(44)35-56(90-67(66)25-10-30-88-67)61(85)76-52(14-9-29-71-63(69)70)59(83)75-51(60(84)77-53(36-57(80)81)58(82)73-37-38-11-5-4-6-12-38)13-7-8-28-72-64(92)74-40-16-20-47-45(32-40)62(86)91-68(47)48-21-17-41(78)33-54(48)89-55-34-42(79)18-22-49(55)68/h4-6,11-12,16-18,20-22,32-34,39,43-44,46,50-53,56,78-79H,7-10,13-15,19,23-31,35-37H2,1-3H3,(H,73,82)(H,75,83)(H,76,85)(H,77,84)(H,80,81)(H4,69,70,71)(H2,72,74,92)/t39-,43-,44+,46-,50-,51-,52-,53-,56+,65-,66-,67+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)C(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)C(=O)NC(CC(=O)O)C(=O)NCc3ccccc3)OC23CCCO3)C1 JCIXRRNIJJXUKY-TXFYHIMMSA-N . PDC_01432 "Tripeptide 75 - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate 1" Investigative . 934.233 . C51H79N7O9 243.29 933.5939271 5.27107 67 8 9 18 "InChI=1S/C51H79N7O9/c1-31(44(61)57-40(29-42(59)60)45(62)55-30-32-13-7-5-8-14-32)43(33-15-9-6-10-16-33)58-46(63)39(17-11-25-54-48(52)53)56-47(64)41-28-38-36-19-18-34-27-35(65-4)20-23-49(34,2)37(36)21-24-50(38,3)51(67-41)22-12-26-66-51/h5,7-8,13-14,31,33-41,43H,6,9-12,15-30H2,1-4H3,(H,55,62)(H,56,64)(H,57,61)(H,58,63)(H,59,60)(H4,52,53,54)/t31-,34-,35-,36+,37-,38-,39-,40-,41+,43+,49-,50-,51+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C3CCCCC3)[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(C3CCCCC3)C(C)C(=O)NC(CC(=O)O)C(=O)NCc3ccccc3)OC23CCCO3)C1 HWNVRQIBMOOEJP-IRLZDDIOSA-N . PDC_01433 "Tripeptide 76 - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate" Investigative . 928.185 . C51H73N7O9 243.29 927.5469769 5.06347 67 8 9 18 "InChI=1S/C51H73N7O9/c1-31(44(61)57-40(29-42(59)60)45(62)55-30-32-13-7-5-8-14-32)43(33-15-9-6-10-16-33)58-46(63)39(17-11-25-54-48(52)53)56-47(64)41-28-38-36-19-18-34-27-35(65-4)20-23-49(34,2)37(36)21-24-50(38,3)51(67-41)22-12-26-66-51/h5-10,13-16,31,34-41,43H,11-12,17-30H2,1-4H3,(H,55,62)(H,56,64)(H,57,61)(H,58,63)(H,59,60)(H4,52,53,54)/t31-,34-,35-,36+,37-,38-,39-,40-,41+,43+,49-,50-,51+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](c3ccccc3)[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(c3ccccc3)C(C)C(=O)NC(CC(=O)O)C(=O)NCc3ccccc3)OC23CCCO3)C1 ZGPSZPIUQZLCCH-IRLZDDIOSA-N . PDC_01434 "Tripeptide 75 - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate 2" Investigative . 940.196 . C52H73N7O9 243.29 939.5469769 5.06347 68 8 9 18 "InChI=1S/C52H73N7O9/c1-50-22-19-34(66-3)26-33(50)17-18-35-38(50)20-23-51(2)39(35)28-42(68-52(51)21-11-25-67-52)48(65)57-40(16-10-24-55-49(53)54)47(64)59-44(32-14-8-5-9-15-32)36-27-37(36)45(62)58-41(29-43(60)61)46(63)56-30-31-12-6-4-7-13-31/h4-9,12-15,33-42,44H,10-11,16-30H2,1-3H3,(H,56,63)(H,57,65)(H,58,62)(H,59,64)(H,60,61)(H4,53,54,55)/t33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,44-,50-,51-,52+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](c3ccccc3)[C@@H]3C[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(c3ccccc3)C3CC3C(=O)NC(CC(=O)O)C(=O)NCc3ccccc3)OC23CCCO3)C1 SHVMAJPDZPBCTB-PRAQMNSTSA-N . PDC_01435 "Tripeptide 75 - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate 3" Investigative . 940.196 . C52H73N7O9 243.29 939.5469769 5.06347 68 8 9 18 "InChI=1S/C52H73N7O9/c1-50-22-19-34(66-3)26-33(50)17-18-35-38(50)20-23-51(2)39(35)28-42(68-52(51)21-11-25-67-52)48(65)57-40(16-10-24-55-49(53)54)47(64)59-44(32-14-8-5-9-15-32)36-27-37(36)45(62)58-41(29-43(60)61)46(63)56-30-31-12-6-4-7-13-31/h4-9,12-15,33-42,44H,10-11,16-30H2,1-3H3,(H,56,63)(H,57,65)(H,58,62)(H,59,64)(H,60,61)(H4,53,54,55)/t33-,34-,35+,36-,37-,38-,39-,40-,41-,42+,44+,50-,51-,52+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](c3ccccc3)[C@H]3C[C@@H]3C(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(c3ccccc3)C3CC3C(=O)NC(CC(=O)O)C(=O)NCc3ccccc3)OC23CCCO3)C1 SHVMAJPDZPBCTB-FTYQVPBDSA-N . PDC_01436 "Tripeptide 75 - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate 4" Investigative . 864.098 . C46H69N7O9 234.5 863.5156768 3.56087 62 7 9 15 "InChI=1S/C46H69N7O9/c1-44-19-16-30(60-3)24-29(44)14-15-31-32(44)17-20-45(2)33(31)25-37(62-46(45)18-9-23-61-46)41(58)51-34(12-7-21-49-43(47)48)42(59)53-22-8-13-36(53)40(57)52-35(26-38(54)55)39(56)50-27-28-10-5-4-6-11-28/h4-6,10-11,29-37H,7-9,12-27H2,1-3H3,(H,50,56)(H,51,58)(H,52,57)(H,54,55)(H4,47,48,49)/t29-,30-,31+,32-,33-,34-,35-,36+,37+,44-,45-,46+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)NCc3ccccc3)OC23CCCO3)C1 IFHNWBAQKUZWMN-QWKUNYQQSA-N . PDC_01437 "Tripeptide 75 - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate 5" Investigative . 864.098 . C46H69N7O9 234.5 863.5156768 3.56087 62 7 9 15 "InChI=1S/C46H69N7O9/c1-44-19-16-30(60-3)24-29(44)14-15-31-32(44)17-20-45(2)33(31)25-37(62-46(45)18-9-23-61-46)41(58)51-34(12-7-21-49-43(47)48)42(59)53-22-8-13-36(53)40(57)52-35(26-38(54)55)39(56)50-27-28-10-5-4-6-11-28/h4-6,10-11,29-37H,7-9,12-27H2,1-3H3,(H,50,56)(H,51,58)(H,52,57)(H,54,55)(H4,47,48,49)/t29-,30-,31+,32-,33-,34-,35-,36-,37+,44-,45-,46+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)NCc3ccccc3)OC23CCCO3)C1 IFHNWBAQKUZWMN-LQWKBIICSA-N . PDC_01438 "RGD - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate 2" Investigative . 824.033 . C43H65N7O9 243.29 823.4843767 2.68607 59 8 9 16 "InChI=1S/C43H65N7O9/c1-41-17-14-28(57-3)21-27(41)12-13-29-30(41)15-18-42(2)31(29)22-34(59-43(42)16-8-20-58-43)39(56)50-32(11-7-19-46-40(44)45)37(54)48-25-35(51)49-33(23-36(52)53)38(55)47-24-26-9-5-4-6-10-26/h4-6,9-10,27-34H,7-8,11-25H2,1-3H3,(H,47,55)(H,48,54)(H,49,51)(H,50,56)(H,52,53)(H4,44,45,46)/t27-,28-,29+,30-,31-,32-,33-,34+,41-,42-,43+/m0/s1" CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1 COC1CCC2(C)C(CCC3C2CCC2(C)C3CC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCc3ccccc3)OC23CCCO3)C1 BDCNGNJVUCCKLW-HFBVROTKSA-N . PDC_01439 "Tetrapeptide 31 - (1R,3R,4aS,4bR,6aS,8S,10aS,10bS,12aS)-1-[1H]phenanthro[2,1-c]pyran]-3-carboxylic acid, octadecahydro-8-methoxy-10a,12a-dimethyl-Spiro[furan-2(3H) conjugate" Investigative . 1367.759 . C73H106N8O15S 314.43 1366.749836 8.55733 97 7 16 26 "InChI=1S/C73H106N8O15S/c1-44-45(2)64(46(3)52-28-31-70(7,8)96-63(44)52)97(88,89)80-68(75)76-34-16-21-56(79-66(86)59-39-55-53-26-24-49-37-50(90-11)27-32-71(49,9)54(53)29-33-72(55,10)73(94-59)30-18-36-93-73)65(85)77-41-61(83)78-57(40-62(84)95-69(4,5)6)67(87)81(42-47-19-14-13-15-20-47)43-48-23-25-51(38-58(48)91-12)92-35-17-22-60(74)82/h13-15,19-20,23,25,38,49-50,53-57,59H,16-18,21-22,24,26-37,39-43H2,1-12H3,(H2,74,82)(H,77,85)(H,78,83)(H,79,86)(H3,75,76,80)/t49-,50-,53+,54-,55-,56-,57-,59+,71-,72-,73+/m0/s1" COc1cc(OCCCC(N)=O)ccc1CN(Cc1ccccc1)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]2(CCCO2)O1 COc1cc(OCCCC(N)=O)ccc1CN(Cc1ccccc1)C(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)C1CC2C3CCC4CC(OC)CCC4(C)C3CCC2(C)C2(CCCO2)O1 WHUWJJUSIQQJIX-LLYVTYFBSA-N . PDC_01440 Polyarginin 1 - Daunorubicine conjugate Investigative . 1876.127 . C79H130N34O20 960.01 1875.020063 -9.56354 133 38 28 56 "InChI=1S/C79H130N34O20/c1-36-58(117)48(33-53(132-36)133-50-35-79(130,37(2)114)34-39-55(50)62(121)57-56(60(39)119)59(118)38-13-4-22-49(131-3)54(38)61(57)120)106-52(116)24-23-51(115)105-41(15-6-26-98-72(83)84)64(123)108-43(17-8-28-100-74(87)88)66(125)110-45(19-10-30-102-76(91)92)68(127)112-47(21-12-32-104-78(95)96)70(129)113-46(20-11-31-103-77(93)94)69(128)111-44(18-9-29-101-75(89)90)67(126)109-42(16-7-27-99-73(85)86)65(124)107-40(63(80)122)14-5-25-97-71(81)82/h4,13,22,36,40-48,50,53,58,117,119,121,130H,5-12,14-21,23-35H2,1-3H3,(H2,80,122)(H,105,115)(H,106,116)(H,107,124)(H,108,123)(H,109,126)(H,110,125)(H,111,128)(H,112,127)(H,113,129)(H4,81,82,97)(H4,83,84,98)(H4,85,86,99)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,50-,53-,58+,79-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(NC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(O)C(C)O1 FJCYDSXXGPCIKY-MCDIFEPUSA-N . PDC_01441 Polyarginin 2 - Daunorubicine conjugate Investigative . 1563.749 . C67H106N26O18 778.01 1562.817841 -7.05968 111 30 24 44 "InChI=1S/C67H106N26O18/c1-30-50(97)40(27-45(110-30)111-42-29-67(108,31(2)94)28-33-47(42)54(101)49-48(52(33)99)51(98)32-11-4-18-41(109-3)46(32)53(49)100)88-44(96)20-19-43(95)87-35(13-6-22-82-62(71)72)56(103)90-37(15-8-24-84-64(75)76)58(105)92-39(17-10-26-86-66(79)80)60(107)93-38(16-9-25-85-65(77)78)59(106)91-36(14-7-23-83-63(73)74)57(104)89-34(55(68)102)12-5-21-81-61(69)70/h4,11,18,30,34-40,42,45,50,97,99,101,108H,5-10,12-17,19-29H2,1-3H3,(H2,68,102)(H,87,95)(H,88,96)(H,89,104)(H,90,103)(H,91,106)(H,92,105)(H,93,107)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H4,77,78,85)(H4,79,80,86)/t30-,34-,35-,36-,37-,38-,39-,40-,42-,45-,50+,67-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(NC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(O)C(C)O1 PGWPXTSKQFAJBD-WKMCBZBESA-N . PDC_01442 Polyarginin 3 - Daunorubicine conjugate Investigative . 1251.371 . C55H82N18O16 596.01 1250.615619 -4.55582 89 22 20 32 "InChI=1S/C55H82N18O16/c1-24-42(77)32(21-37(88-24)89-34-23-55(86,25(2)74)22-27-39(34)46(81)41-40(44(27)79)43(78)26-9-4-14-33(87-3)38(26)45(41)80)70-36(76)16-15-35(75)69-29(11-6-18-66-52(59)60)48(83)72-31(13-8-20-68-54(63)64)50(85)73-30(12-7-19-67-53(61)62)49(84)71-28(47(56)82)10-5-17-65-51(57)58/h4,9,14,24,28-32,34,37,42,77,79,81,86H,5-8,10-13,15-23H2,1-3H3,(H2,56,82)(H,69,75)(H,70,76)(H,71,84)(H,72,83)(H,73,85)(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68)/t24-,28-,29-,30-,31-,32-,34-,37-,42+,55-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(NC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(O)C(C)O1 MWBBJMMBGVDAFN-ATJGLEQUSA-N . PDC_01443 "GANPNAAG - 4-[(1E)-2-[2,5-dibutoxy-4-[(1E)-2-[3,4,5-tris(dodecyloxy)phenyl]ethenyl]phenyl]ethenyl]-benzoic acid conjugate" Investigative . 1676.244 . C93H146N10O17 393.64 1675.086743 14.4404 120 10 16 68 "InChI=1S/C93H146N10O17/c1-9-14-19-22-25-28-31-34-37-40-56-118-80-59-71(60-81(119-57-41-38-35-32-29-26-23-20-15-10-2)86(80)120-58-42-39-36-33-30-27-24-21-16-11-3)48-52-74-62-78(116-54-17-12-4)73(61-79(74)117-55-18-13-5)51-47-70-45-49-72(50-46-70)90(112)96-65-84(106)98-68(7)89(111)102-76(64-83(95)105)93(115)103-53-43-44-77(103)92(114)101-75(63-82(94)104)91(113)100-69(8)88(110)99-67(6)87(109)97-66-85(107)108/h45-52,59-62,67-69,75-77H,9-44,53-58,63-66H2,1-8H3,(H2,94,104)(H2,95,105)(H,96,112)(H,97,109)(H,98,106)(H,99,110)(H,100,113)(H,101,114)(H,102,111)(H,107,108)/b51-47+,52-48+/t67-,68-,69-,75-,76-,77-/m0/s1" CCCCCCCCCCCCOc1cc(/C=C/c2cc(OCCCC)c(/C=C/c3ccc(C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O)cc3)cc2OCCCC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC CCCCCCCCCCCCOc1cc(C=Cc2cc(OCCCC)c(C=Cc3ccc(C(=O)NCC(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)N4CCCC4C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)O)cc3)cc2OCCCC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC XVJLZDZIESSHJO-OGLRVNHPSA-N . PDC_01444 "NXGPKKKRKV - N-[2-[2-oxo-2-[[4-(10,15,20-triphenyl-21H,23H-porphin-5-yl)phenyl]amino]ethoxy]acetyl]-L-Aspartic acid conjugate" Investigative . 3348.049 . C164H252N38O37 1148.33 3345.900561 0.65694 239 36 47 125 "InChI=1S/C164H252N38O37/c1-107(2)146(161(223)224)199-157(219)128(46-20-28-70-171)193-155(217)130(48-30-72-179-163(173)174)195-151(213)124(42-16-24-66-167)189-149(211)122(40-14-22-64-165)191-153(215)126(44-18-26-68-169)197-159(221)133-50-32-76-201(133)140(208)101-181-136(204)103-237-98-96-235-94-92-233-90-88-231-86-84-229-82-80-227-78-74-177-135(203)100-132(188-139(207)106-239-105-138(206)183-113-54-52-112(53-55-113)145-120-62-60-118(186-120)143(110-36-10-6-11-37-110)116-58-56-114(184-116)142(109-34-8-5-9-35-109)115-57-59-117(185-115)144(111-38-12-7-13-39-111)119-61-63-121(145)187-119)148(210)178-75-79-228-81-83-230-85-87-232-89-91-234-93-95-236-97-99-238-104-137(205)182-102-141(209)202-77-33-51-134(202)160(222)198-127(45-19-27-69-170)154(216)192-123(41-15-23-65-166)150(212)190-125(43-17-25-67-168)152(214)196-131(49-31-73-180-164(175)176)156(218)194-129(47-21-29-71-172)158(220)200-147(108(3)4)162(225)226/h5-13,34-39,52-63,107-108,122-134,146-147,186-187H,14-33,40-51,64-106,165-172H2,1-4H3,(H,177,203)(H,178,210)(H,181,204)(H,182,205)(H,183,206)(H,188,207)(H,189,211)(H,190,212)(H,191,215)(H,192,216)(H,193,217)(H,194,218)(H,195,213)(H,196,214)(H,197,221)(H,198,222)(H,199,219)(H,200,220)(H,223,224)(H,225,226)(H4,173,174,179)(H4,175,176,180)/t122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,146-,147-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCOCCOCCOCCOCCOCCOCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)CC(NC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCOCCOCCOCCOCCOCCOCC(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C)C(=O)O FXFUXTUTWCTKCC-MTBNDVHGSA-N . PDC_01445 "GRKKRRQRRRPPQ - N-[2-[2-oxo-2-[[4-(10,15,20-triphenyl-21H,23H-porphin-5-yl)phenyl]amino]ethoxy]acetyl]-L-Aspartic acid conjugate" Investigative . 2768.241 . C132H191N41O26 1087.81 2766.488395 -2.10608 199 38 35 91 "InChI=1S/C132H191N41O26/c133-54-12-10-28-94(116(181)164-95(29-11-13-55-134)117(182)165-96(31-15-57-151-128(139)140)118(183)166-98(33-17-59-153-130(143)144)120(185)169-100(50-52-105(135)174)122(187)168-97(32-16-58-152-129(141)142)119(184)167-99(34-18-60-154-131(145)146)121(186)170-101(35-19-61-155-132(147)148)124(189)173-64-21-37-104(173)125(190)172-63-20-36-103(172)123(188)171-102(126(191)192)51-53-106(136)175)163-115(180)93(30-14-56-150-127(137)138)162-107(176)76-156-109(178)77-198-75-74-197-73-72-196-71-70-195-69-68-194-67-66-193-65-62-149-108(177)78-199-79-110(179)157-84-40-38-83(39-41-84)114-91-48-46-89(160-91)112(81-24-6-2-7-25-81)87-44-42-85(158-87)111(80-22-4-1-5-23-80)86-43-45-88(159-86)113(82-26-8-3-9-27-82)90-47-49-92(114)161-90/h1-9,22-27,38-49,93-104,160-161H,10-21,28-37,50-79,133-134H2,(H2,135,174)(H2,136,175)(H,149,177)(H,156,178)(H,157,179)(H,162,176)(H,163,180)(H,164,181)(H,165,182)(H,166,183)(H,167,184)(H,168,187)(H,169,185)(H,170,186)(H,171,188)(H,191,192)(H4,137,138,150)(H4,139,140,151)(H4,141,142,152)(H4,143,144,153)(H4,145,146,154)(H4,147,148,155)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O N=C(N)NCCCC(NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O CBDFCBIRDZRMBT-NVCGTYQQSA-N . PDC_01446 GPLGIAGQ - Doxorubicin conjugate Investigative . 1520.608 . C71H97N11O26 541.32 1519.660622 -3.8199 108 14 26 40 "InChI=1S/C71H97N11O26/c1-8-36(4)60(80-51(88)32-75-67(98)43(27-35(2)3)79-69(100)44-12-10-19-81(44)54(91)33-73-49(86)18-21-104-23-25-106-26-24-105-22-20-82-52(89)16-17-53(82)90)70(101)76-37(5)66(97)74-31-50(87)77-41(14-15-48(72)85)68(99)78-42-28-55(107-38(6)61(42)92)108-46-30-71(102,47(84)34-83)29-40-57(46)65(96)59-58(63(40)94)62(93)39-11-9-13-45(103-7)56(39)64(59)95/h9,11,13,16-17,35-38,41-44,46,55,60-61,83,92,94,96,102H,8,10,12,14-15,18-34H2,1-7H3,(H2,72,85)(H,73,86)(H,74,97)(H,75,98)(H,76,101)(H,77,87)(H,78,99)(H,79,100)(H,80,88)/t36-,37-,38-,41-,42-,43-,44-,46-,55-,60-,61+,71-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O CCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)CNC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O KEKFIAFLDWODLE-UFPHUMHESA-N . PDC_01447 CTVALPGGYVRVCVXVX - Doxorubicin conjugate Investigative . 2564.928 . C117H170N26O35S2 945.99 2563.176333 -3.83163 180 32 38 41 "InChI=1S/C117H170N26O35S2/c1-52(2)41-73-112(170)143-40-22-27-76(143)105(163)126-46-80(149)125-47-81(150)130-72(42-62-31-35-65(147)36-32-62)102(160)139-89(55(7)8)108(166)132-69(24-19-37-122-113(118)119)100(158)138-91(57(11)12)110(168)135-75(51-180-179-50-74(128-61(16)146)103(161)142-92(59(14)145)111(169)141-87(53(3)4)106(164)127-58(13)98(156)134-73)104(162)140-90(56(9)10)109(167)133-70(26-21-39-124-115(121)172)101(159)137-88(54(5)6)107(165)131-68(25-20-38-123-114(120)171)99(157)129-64-33-29-63(30-34-64)49-176-116(173)136-71-43-82(177-60(15)93(71)151)178-78-45-117(174,79(148)48-144)44-67-84(78)97(155)86-85(95(67)153)94(152)66-23-18-28-77(175-17)83(66)96(86)154/h18,23,28-36,52-60,68-76,78,82,87-93,144-145,147,151,153,155,174H,19-22,24-27,37-51H2,1-17H3,(H,125,149)(H,126,163)(H,127,164)(H,128,146)(H,129,157)(H,130,150)(H,131,165)(H,132,166)(H,133,167)(H,134,156)(H,135,168)(H,136,173)(H,137,159)(H,138,158)(H,139,160)(H,140,162)(H,141,169)(H,142,161)(H4,118,119,122)(H3,120,123,171)(H3,121,124,172)/t58-,59+,60-,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,82-,87-,88-,89-,90-,91-,92-,93+,117-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N3)C(C)C)C(C)C)cc2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C3CSSCC(NC(C)=O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N4CCCC4C(=O)NCC(=O)NCC(=O)NC(Cc4ccc(O)cc4)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)N3)C(C)C)C(C)C)cc2)C(O)C(C)O1 DLMZGEUEMGZUSJ-KSSXASIASA-N . PDC_01448 CTVALPGGYVRVCVXVX - Paclitaxel conjugate Investigative . 2875.321 . C137H192N26O38S2 964.2 2873.333228 0.29617 203 29 41 46 "InChI=1S/C137H192N26O38S2/c1-67(2)57-90-127(188)163-56-34-44-93(163)120(181)146-61-97(170)145-62-98(171)150-89(58-79-47-51-85(168)52-48-79)117(178)158-102(70(7)8)123(184)152-87(41-31-53-142-130(138)139)115(176)157-104(72(11)12)125(186)155-92(65-203-202-64-91(148-76(16)165)118(179)161-105(75(15)164)126(187)160-100(68(3)4)121(182)147-74(14)112(173)154-90)119(180)159-103(71(9)10)124(185)153-88(43-33-55-144-132(141)192)116(177)156-101(69(5)6)122(183)151-86(42-32-54-143-131(140)191)114(175)149-84-49-45-80(46-50-84)63-195-133(193)199-108(106(81-35-25-22-26-36-81)162-113(174)82-37-27-23-28-38-82)129(190)198-94-60-137(194)111(200-128(189)83-39-29-24-30-40-83)109-135(21,95(169)59-96-136(109,66-196-96)201-78(18)167)110(172)107(197-77(17)166)99(73(94)13)134(137,19)20/h22-30,35-40,45-52,67-72,74-75,86-96,100-109,111,164,168-169,194H,31-34,41-44,53-66H2,1-21H3,(H,145,170)(H,146,181)(H,147,182)(H,148,165)(H,149,175)(H,150,171)(H,151,183)(H,152,184)(H,153,185)(H,154,173)(H,155,186)(H,156,177)(H,157,176)(H,158,178)(H,159,180)(H,160,187)(H,161,179)(H,162,174)(H4,138,139,142)(H3,140,143,191)(H3,141,144,192)/t74-,75+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107+,108+,109-,111-,135+,136-,137+/m0/s1" CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)C(=C3C)C4(C)C)[C@@H](NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O CC(=O)NC1CSSCC(C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)OC(C(=O)OC3CC4(O)C(OC(=O)c5ccccc5)C5C6(OC(C)=O)COC6CC(O)C5(C)C(=O)C(OC(C)=O)C(=C3C)C4(C)C)C(NC(=O)c3ccccc3)c3ccccc3)cc2)C(C)C)C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC1=O DVQRRUNRIRCUDE-UJVRCKCDSA-N . PDC_01449 "RGDFK - 3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-sulfonic acid conjugate" Investigative . 1069.293 . C51H76N10O13S 323 1068.531403 2.01483 75 9 15 19 "InChI=1S/C51H76N10O13S/c1-11-71-33(5)60-72-29-41(63)53-24-16-15-20-37-46(66)57-36(21-17-25-54-49(52)61-75(69,70)44-31(3)30(2)43-35(32(44)4)22-23-51(9,10)74-43)45(65)55-28-40(62)56-39(27-42(64)73-50(6,7)8)48(68)59-38(47(67)58-37)26-34-18-13-12-14-19-34/h12-14,18-19,36-39H,11,15-17,20-29H2,1-10H3,(H,53,63)(H,55,65)(H,56,62)(H,57,66)(H,58,67)(H,59,68)(H3,52,54,61)/t36-,37-,38+,39-/m0/s1" CCOC(C)=NOCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC1=O CCOC(C)=NOCC(=O)NCCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC1=O DVVNKRLHJMDPKS-RUPCYPOASA-N . PDC_01450 "DFKRG - 3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-sulfonic acid conjugate" Investigative . 1087.308 . C51H78N10O14S 357.22 1086.541968 1.92833 76 10 16 28 "InChI=1S/C51H78N10O14S/c1-11-72-33(5)60-73-29-40(62)54-24-16-15-20-38(58-48(69)39(26-34-18-13-12-14-19-34)59-45(66)36(52)27-42(65)74-50(6,7)8)47(68)57-37(46(67)56-28-41(63)64)21-17-25-55-49(53)61-76(70,71)44-31(3)30(2)43-35(32(44)4)22-23-51(9,10)75-43/h12-14,18-19,36-39H,11,15-17,20-29,52H2,1-10H3,(H,54,62)(H,56,67)(H,57,68)(H,58,69)(H,59,66)(H,63,64)(H3,53,55,61)/t36-,37-,38-,39+/m0/s1" CCOC(C)=NOCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)NCC(=O)O CCOC(C)=NOCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)OC(C)(C)C)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)NCC(=O)O KMVITRJMZLSQAB-BTSKBWHGSA-N . PDC_01451 "AKPGKKKPGK - N-[(1,1-Dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-L-alanine conjugate" Investigative . 1950.273 . C84H136N22O27S2 636.56 1948.938669 0.7586 135 14 34 48 "InChI=1S/C84H136N22O27S2/c1-13-125-54(6)100-129-48-69(109)85-38-22-17-30-58-75(115)93-53(5)73(113)97-61(33-20-24-40-87-71(111)50-131-102-56(8)127-15-3)81(120)104-44-28-36-64(104)78(118)92-47-68(108)95-59(31-18-23-39-86-70(110)49-130-101-55(7)126-14-2)76(116)96-60(32-19-26-42-89-74(114)63(99-83(122)133-84(10,11)12)52-134-135-80-66(106(123)124)35-27-43-90-80)77(117)98-62(34-21-25-41-88-72(112)51-132-103-57(9)128-16-4)82(121)105-45-29-37-65(105)79(119)91-46-67(107)94-58/h27,35,43,53,58-65H,13-26,28-34,36-42,44-52H2,1-12H3,(H,85,109)(H,86,110)(H,87,111)(H,88,112)(H,89,114)(H,91,119)(H,92,118)(H,93,115)(H,94,107)(H,95,108)(H,96,116)(H,97,113)(H,98,117)(H,99,122)/t53-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1" CCOC(C)=NOCC(=O)NCCCC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CON=C(C)OCC)NC(=O)[C@H](CCCCNC(=O)[C@H](CSSc2ncccc2[N+](=O)[O-])NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)CON=C(C)OCC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CON=C(C)OCC)NC(=O)[C@H](C)NC1=O CCOC(C)=NOCC(=O)NCCCCC1NC(=O)CNC(=O)C2CCCN2C(=O)C(CCCCNC(=O)CON=C(C)OCC)NC(=O)C(CCCCNC(=O)C(CSSc2ncccc2[N+](=O)[O-])NC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)CON=C(C)OCC)NC(=O)CNC(=O)C2CCCN2C(=O)C(CCCCNC(=O)CON=C(C)OCC)NC(=O)C(C)NC1=O XVCDPCDAGVJLGE-XHNCLXTRSA-N . PDC_01452 "GRKKRRQRRRPPQ - 4-(10,15,20-Tri-4-pyridinyl-21H,23H-porphin-5-yl)benzaldehyde conjugate 1" Investigative . 2683.143 . C126H184N44O23 1093.94 2681.458098 -3.86188 193 37 36 87 "InChI=1S/C126H184N44O23/c127-45-3-1-13-90(161-110(177)89(15-5-47-148-121(132)133)159-102(173)73-154-103(174)74-193-72-71-192-70-69-191-68-67-190-66-65-189-64-63-188-62-59-147-109(176)79-25-23-75(24-26-79)104-80-27-29-82(155-80)105(76-39-53-144-54-40-76)84-31-33-86(157-84)107(78-43-57-146-58-44-78)87-34-32-85(158-87)106(77-41-55-145-56-42-77)83-30-28-81(104)156-83)111(178)162-91(14-2-4-46-128)112(179)163-92(16-6-48-149-122(134)135)113(180)164-94(18-8-50-151-124(138)139)115(182)167-96(36-38-101(130)172)117(184)166-93(17-7-49-150-123(136)137)114(181)165-95(19-9-51-152-125(140)141)116(183)168-97(20-10-52-153-126(142)143)119(186)170-61-12-22-99(170)120(187)169-60-11-21-98(169)118(185)160-88(108(131)175)35-37-100(129)171/h23-34,39-44,53-58,88-99,155-156H,1-22,35-38,45-52,59-74,127-128H2,(H2,129,171)(H2,130,172)(H2,131,175)(H,147,176)(H,154,174)(H,159,173)(H,160,185)(H,161,177)(H,162,178)(H,163,179)(H,164,180)(H,165,181)(H,166,184)(H,167,182)(H,168,183)(H4,132,133,148)(H4,134,135,149)(H4,136,137,150)(H4,138,139,151)(H4,140,141,152)(H4,142,143,153)/t88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccncc3)c3nc(c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O N=C(N)NCCCC(NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccncc3)c3nc(c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(N)=O JPCVVCVVVZICCR-VKZLXPIVSA-N . PDC_01453 "GPKKKRKV - 4-(10,15,20-Tri-4-pyridinyl-21H,23H-porphin-5-yl)benzaldehyde conjugate 1" Investigative . 1904.302 . C98H134N24O16 613.59 1903.040964 4.27457 138 18 26 61 "InChI=1S/C98H134N24O16/c1-63(2)89(90(103)125)121-96(131)80(16-6-10-40-102)118-95(130)81(17-11-41-110-98(104)105)119-93(128)78(14-4-8-38-100)116-92(127)77(13-3-7-37-99)117-94(129)79(15-5-9-39-101)120-97(132)82-18-12-49-122(82)84(124)61-111-83(123)62-138-60-59-137-58-57-136-56-55-135-54-53-134-52-51-133-50-48-109-91(126)68-21-19-64(20-22-68)85-69-23-25-71(112-69)86(65-31-42-106-43-32-65)73-27-29-75(114-73)88(67-35-46-108-47-36-67)76-30-28-74(115-76)87(66-33-44-107-45-34-66)72-26-24-70(85)113-72/h19-36,42-47,63,77-82,89,112-113H,3-18,37-41,48-62,99-102H2,1-2H3,(H2,103,125)(H,109,126)(H,111,123)(H,116,127)(H,117,129)(H,118,130)(H,119,128)(H,120,132)(H,121,131)(H4,104,105,110)/t77-,78-,79-,80-,81-,82-,89-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccncc3)c3nc(c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccncc3)c3nc(c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O YXHQJIFUUGAGKL-HJCKLGJZSA-N . PDC_01454 "GRKKRRQRRRPPQ - 4-(10,15,20-Tri-4-pyridinyl-21H,23H-porphin-5-yl)benzaldehyde conjugate 2" Investigative . 3121.521 . C144H210N42O37 1260.88 3119.584206 -4.72548 223 41 44 109 "InChI=1S/C144H210N42O37/c145-51-3-1-13-104(129(201)178-105(14-2-4-52-146)130(202)179-106(16-6-54-165-140(152)153)131(203)180-108(18-8-56-167-142(156)157)133(205)183-110(48-50-115(148)188)135(207)182-107(17-7-55-166-141(154)155)132(204)181-109(19-9-57-168-143(158)159)134(206)184-111(20-10-58-169-144(160)161)137(209)186-62-12-22-113(186)138(210)185-61-11-21-112(185)136(208)176-102(127(149)199)47-49-114(147)187)177-128(200)103(15-5-53-164-139(150)151)175-116(189)79-170-118(191)81-219-80-117(190)162-59-63-211-65-67-213-69-71-215-73-75-217-77-78-218-76-74-216-72-70-214-68-66-212-64-60-163-119(192)82-220-90-31-23-86(24-32-90)123-94-39-41-96(171-94)124(87-25-33-91(34-26-87)221-83-120(193)194)98-43-45-100(173-98)126(89-29-37-93(38-30-89)223-85-122(197)198)101-46-44-99(174-101)125(97-42-40-95(123)172-97)88-27-35-92(36-28-88)222-84-121(195)196/h23-46,102-113,171-172H,1-22,47-85,145-146H2,(H2,147,187)(H2,148,188)(H2,149,199)(H,162,190)(H,163,192)(H,170,191)(H,175,189)(H,176,208)(H,177,200)(H,178,201)(H,179,202)(H,180,203)(H,181,204)(H,182,207)(H,183,205)(H,184,206)(H,193,194)(H,195,196)(H,197,198)(H4,150,151,164)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)/t102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3ccc([nH]3)c(-c3ccc(OCC(=O)O)cc3)c3nc(c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O N=C(N)NCCCC(NC(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3ccc([nH]3)c(-c3ccc(OCC(=O)O)cc3)c3nc(c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(N)=O AVOZYPRCWRFHAS-LTPDHRGOSA-N . PDC_01455 "GPKKKRKV - 4-(10,15,20-Tri-4-pyridinyl-21H,23H-porphin-5-yl)benzaldehyde conjugate 2" Investigative . 2342.68 . C116H160N22O30 780.53 2341.167072 3.41097 168 22 34 83 "InChI=1S/C116H160N22O30/c1-74(2)108(109(121)149)137-114(154)94(16-6-10-46-120)134-113(153)95(17-11-47-126-116(122)123)135-111(151)92(14-4-8-44-118)132-110(150)91(13-3-7-43-117)133-112(152)93(15-5-9-45-119)136-115(155)96-18-12-50-138(96)100(142)67-127-98(140)69-164-68-97(139)124-48-51-156-53-55-158-57-59-160-61-63-162-65-66-163-64-62-161-60-58-159-56-54-157-52-49-125-99(141)70-165-79-27-19-75(20-28-79)104-83-35-37-85(128-83)105(76-21-29-80(30-22-76)166-71-101(143)144)87-39-41-89(130-87)107(78-25-33-82(34-26-78)168-73-103(147)148)90-42-40-88(131-90)106(86-38-36-84(104)129-86)77-23-31-81(32-24-77)167-72-102(145)146/h19-42,74,91-96,108,128-129H,3-18,43-73,117-120H2,1-2H3,(H2,121,149)(H,124,139)(H,125,141)(H,127,140)(H,132,150)(H,133,152)(H,134,153)(H,135,151)(H,136,155)(H,137,154)(H,143,144)(H,145,146)(H,147,148)(H4,122,123,126)/t91-,92-,93-,94-,95-,96-,108-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3ccc([nH]3)c(-c3ccc(OCC(=O)O)cc3)c3nc(c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3ccc([nH]3)c(-c3ccc(OCC(=O)O)cc3)c3nc(c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O NVBGDBRRLBEUCI-AGOUERHESA-N . PDC_01456 "GRKKRRQRRRPPQ - 4-(10,15,20-Tri-4-pyridinyl-21H,23H-porphin-5-yl)benzaldehyde conjugate 3" Investigative . 2767.257 . C132H192N42O25 1093.6 2765.50438 -2.70538 199 38 35 91 "InChI=1S/C132H192N42O25/c133-54-12-10-28-95(117(183)166-96(29-11-13-55-134)118(184)167-97(31-15-57-152-128(140)141)119(185)168-99(33-17-59-154-130(144)145)121(187)171-101(51-53-106(136)176)123(189)170-98(32-16-58-153-129(142)143)120(186)169-100(34-18-60-155-131(146)147)122(188)172-102(35-19-61-156-132(148)149)125(191)174-64-21-37-104(174)126(192)173-63-20-36-103(173)124(190)164-93(115(137)181)50-52-105(135)175)165-116(182)94(30-14-56-151-127(138)139)163-107(177)76-157-109(179)77-198-75-74-197-73-72-196-71-70-195-69-68-194-67-66-193-65-62-150-108(178)78-199-79-110(180)158-84-40-38-83(39-41-84)114-91-48-46-89(161-91)112(81-24-6-2-7-25-81)87-44-42-85(159-87)111(80-22-4-1-5-23-80)86-43-45-88(160-86)113(82-26-8-3-9-27-82)90-47-49-92(114)162-90/h1-9,22-27,38-49,93-104,161-162H,10-21,28-37,50-79,133-134H2,(H2,135,175)(H2,136,176)(H2,137,181)(H,150,178)(H,157,179)(H,158,180)(H,163,177)(H,164,190)(H,165,182)(H,166,183)(H,167,184)(H,168,185)(H,169,186)(H,170,189)(H,171,187)(H,172,188)(H4,138,139,151)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O N=C(N)NCCCC(NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(N)=O ZIDWIBCYYMRFMJ-NVCGTYQQSA-N . PDC_01457 "GPKKKRKV - 4-(10,15,20-Tri-4-pyridinyl-21H,23H-porphin-5-yl)benzaldehyde conjugate 3" Investigative . 1988.416 . C104H142N22O18 613.25 1987.087246 5.43107 144 19 25 65 "InChI=1S/C104H142N22O18/c1-68(2)96(97(109)131)125-102(136)85(31-15-19-49-108)122-101(135)86(32-20-50-113-104(110)111)123-99(133)83(29-13-17-47-106)120-98(132)82(28-12-16-46-105)121-100(134)84(30-14-18-48-107)124-103(137)87-33-21-52-126(87)91(130)64-114-89(128)65-143-63-62-142-61-60-141-59-58-140-57-56-139-55-54-138-53-51-112-88(127)66-144-67-90(129)115-73-36-34-72(35-37-73)95-80-44-42-78(118-80)93(70-24-8-4-9-25-70)76-40-38-74(116-76)92(69-22-6-3-7-23-69)75-39-41-77(117-75)94(71-26-10-5-11-27-71)79-43-45-81(95)119-79/h3-11,22-27,34-45,68,82-87,96,118-119H,12-21,28-33,46-67,105-108H2,1-2H3,(H2,109,131)(H,112,127)(H,114,128)(H,115,129)(H,120,132)(H,121,134)(H,122,135)(H,123,133)(H,124,137)(H,125,136)(H4,110,111,113)/t82-,83-,84-,85-,86-,87-,96-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O RXBKHFQWBBYTID-NYELTZJJSA-N . PDC_01458 SGRGKGGKGCGKGGAKRHRK - 7-Methoxy-4-methylcoumarin conjugate Investigative . 2212.537 . C92H154N36O26S 1023.45 2211.15557 -13.70069 155 37 35 80 "InChI=1S/C92H154N36O26S/c1-51(78(140)124-61(20-7-12-30-96)85(147)125-63(24-16-34-107-92(102)103)87(149)128-65(36-54-38-104-50-116-54)88(150)126-62(23-15-33-106-91(100)101)86(148)127-64(89(151)152)21-8-13-31-97)117-71(133)41-108-69(131)39-110-80(142)58(18-5-10-28-94)121-75(137)45-115-84(146)67(49-155-48-53-35-77(139)154-68-37-55(153-3)25-26-56(53)68)123-76(138)46-113-81(143)59(19-6-11-29-95)119-72(134)42-109-70(132)40-111-79(141)57(17-4-9-27-93)120-73(135)43-112-82(144)60(22-14-32-105-90(98)99)122-74(136)44-114-83(145)66(47-129)118-52(2)130/h25-26,35,37-38,50-51,57-67,129H,4-24,27-34,36,39-49,93-97H2,1-3H3,(H,104,116)(H,108,131)(H,109,132)(H,110,142)(H,111,141)(H,112,144)(H,113,143)(H,114,145)(H,115,146)(H,117,133)(H,118,130)(H,119,134)(H,120,135)(H,121,137)(H,122,136)(H,123,138)(H,124,140)(H,125,147)(H,126,150)(H,127,148)(H,128,149)(H,151,152)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t51-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1" COc1ccc2c(CSC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)cc(=O)oc2c1 COc1ccc2c(CSCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(C)=O)C(=O)NCC(=O)NC(CCCCN)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)O)cc(=O)oc2c1 FNFHCXCDZHRRIM-LCGLNLOJSA-N . PDC_01459 "Tetrapeptide 32 - 4-[1-[(2,2,6,6-tetraethyl-4-methoxy-1-piperidinyl)oxy]ethyl]-benzenemethanol conjugate 1" Investigative . 854.099 . C46H71N5O10 193.86 853.5200935 6.139 61 5 10 22 "InChI=1S/C46H71N5O10/c1-12-45(13-2)26-36(58-11)27-46(14-3,15-4)51(45)61-32(7)35-23-21-34(22-24-35)28-59-29-38(50-43(57)60-44(8,9)10)41(54)48-30(5)39(52)47-31(6)40(53)49-37(42(55)56)25-33-19-17-16-18-20-33/h16-24,30-32,36-38H,12-15,25-29H2,1-11H3,(H,47,52)(H,48,54)(H,49,53)(H,50,57)(H,55,56)/t30-,31-,32?,37-,38-/m0/s1" CCC1(CC)CC(OC)CC(CC)(CC)N1OC(C)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 CCC1(CC)CC(OC)CC(CC)(CC)N1OC(C)c1ccc(COCC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1 PLGOPFLKHIAIJA-OOTCOUDBSA-N . PDC_01460 "Tetrapeptide 32 - 4-[1-[(2,2,6,6-tetraethyl-4-methoxy-1-piperidinyl)oxy]ethyl]-benzenemethanol conjugate 2" Investigative . 974.21 . C52H75N7O11 228.8 973.5524562 7.6013 70 5 12 24 "InChI=1S/C52H75N7O11/c1-12-51(13-2)30-42(67-11)31-52(14-3,15-4)59(51)70-36(7)39-23-21-38(22-24-39)32-68-33-44(57-49(64)69-50(8,9)10)48(63)54-34(5)45(60)53-35(6)46(61)56-43(29-37-19-17-16-18-20-37)47(62)55-40-25-27-41(28-26-40)58(65)66/h16-28,34-36,42-44H,12-15,29-33H2,1-11H3,(H,53,60)(H,54,63)(H,55,62)(H,56,61)(H,57,64)/t34-,35-,36?,43-,44-/m0/s1" CCC1(CC)CC(OC)CC(CC)(CC)N1OC(C)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 CCC1(CC)CC(OC)CC(CC)(CC)N1OC(C)c1ccc(COCC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 MZUAEUXNPGLQAH-WPVNYTPNSA-N . PDC_01461 "Tetrapeptide 33 - 4-[1-[(2,2,6,6-tetraethyl-4-methoxy-1-piperidinyl)oxy]ethyl]-benzenemethanol conjugate" Investigative . 930.197 . C52H75N5O10 182.86 929.5513936 7.0617 67 4 11 24 "InChI=1S/C52H75N5O10/c1-11-51(12-2)31-41(63-9)32-52(13-3,14-4)57(51)67-36(5)40-27-25-39(26-28-40)34-65-35-44(56-49(62)66-50(6,7)8)48(61)55-43(30-38-23-19-16-20-24-38)47(60)54-42(29-37-21-17-15-18-22-37)46(59)53-33-45(58)64-10/h15-28,36,41-44H,11-14,29-35H2,1-10H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t36?,42-,43-,44-/m0/s1" CCC1(CC)CC(OC)CC(CC)(CC)N1OC(C)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)OC)cc1 CCC1(CC)CC(OC)CC(CC)(CC)N1OC(C)c1ccc(COCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)OC)cc1 SGZJGWAZSPIUTQ-XYHPHBPTSA-N . PDC_01462 "AFGSAFG - 4-[1-[(2,2,6,6-tetraethyl-4-methoxy-1-piperidinyl)oxy]ethyl]-benzenemethanol conjugate" Investigative . 1043.273 . C55H78N8O12 260.93 1042.57392 4.002 75 7 13 25 "InChI=1S/C55H78N8O12/c1-35(47(66)61-43(30-39-21-16-13-17-22-39)50(69)57-32-46(65)72-11)58-51(70)44(34-73-33-40-23-25-41(26-24-40)37(3)75-63-54(7,8)27-18-28-55(63,9)10)60-45(64)31-56-49(68)42(29-38-19-14-12-15-20-38)62-48(67)36(2)59-52(71)74-53(4,5)6/h12-17,19-26,35-37,42-44H,18,27-34H2,1-11H3,(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,64)(H,61,66)(H,62,67)/t35-,36-,37?,42-,43-,44-/m0/s1" COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](COCc1ccc(C(C)ON2C(C)(C)CCCC2(C)C)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(COCc1ccc(C(C)ON2C(C)(C)CCCC2(C)C)cc1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OC(C)(C)C WUMWOFWMPZUDJO-ZLJUODSISA-N . PDC_01463 "Tetrapeptide 34 - 1-[1-[4-(Iodomethyl)phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine conjugate" Investigative . 767.965 . C41H61N5O9 173.63 767.4469285 4.6536 55 4 10 17 "InChI=1S/C41H61N5O9/c1-27(35(48)44-32(23-29-15-12-11-13-16-29)36(49)42-24-34(47)52-10)43-37(50)33(45-38(51)54-39(3,4)5)26-53-25-30-17-19-31(20-18-30)28(2)55-46-40(6,7)21-14-22-41(46,8)9/h11-13,15-20,27-28,32-33H,14,21-26H2,1-10H3,(H,42,49)(H,43,50)(H,44,48)(H,45,51)/t27-,28?,32-,33-/m0/s1" COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](COCc1ccc(C(C)ON2C(C)(C)CCCC2(C)C)cc1)NC(=O)OC(C)(C)C COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(COCc1ccc(C(C)ON2C(C)(C)CCCC2(C)C)cc1)NC(=O)OC(C)(C)C RHPJFTQLNKYUQO-AXNXCGCCSA-N . PDC_01464 "FGSFG - 1-[1-[4-(Iodomethyl)phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine conjugate" Investigative . 901.115 . C49H68N6O10 202.73 900.4996924 4.9926 65 5 11 21 "InChI=1S/C49H68N6O10/c1-33(65-55-48(5,6)25-16-26-49(55,7)8)37-23-21-36(22-24-37)31-63-32-40(45(60)53-38(27-34-17-12-10-13-18-34)43(58)51-30-42(57)62-9)52-41(56)29-50-44(59)39(28-35-19-14-11-15-20-35)54-46(61)64-47(2,3)4/h10-15,17-24,33,38-40H,16,25-32H2,1-9H3,(H,50,59)(H,51,58)(H,52,56)(H,53,60)(H,54,61)/t33?,38-,39-,40-/m0/s1" COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COCc1ccc(C(C)ON2C(C)(C)CCCC2(C)C)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(COCc1ccc(C(C)ON2C(C)(C)CCCC2(C)C)cc1)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C ZXMSWSRFCRMKSZ-HWWXCGONSA-N . PDC_01465 "Tripeptide 78 - 1-[1-[4-(Iodomethyl)phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine conjugate" Investigative . 696.886 . C38H56N4O8 144.53 696.4098148 5.1489 50 3 9 15 "InChI=1S/C38H56N4O8/c1-26(50-42-37(5,6)20-13-21-38(42,7)8)29-18-16-28(17-19-29)24-48-25-31(41-35(46)49-36(2,3)4)34(45)40-30(22-27-14-11-10-12-15-27)33(44)39-23-32(43)47-9/h10-12,14-19,26,30-31H,13,20-25H2,1-9H3,(H,39,44)(H,40,45)(H,41,46)/t26?,30-,31-/m0/s1" COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COCc1ccc(C(C)ON2C(C)(C)CCCC2(C)C)cc1)NC(=O)OC(C)(C)C COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(COCc1ccc(C(C)ON2C(C)(C)CCCC2(C)C)cc1)NC(=O)OC(C)(C)C SLWHHWYUWPFLEU-GIMKPLNSSA-N . PDC_01466 "Tetrapeptide 35 - 1-[(5R,6R,8R,9R)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3-(3-aminopropyl)-5-methyl-2,4(1H,3H)-pyrimidinedione conjugate 1" Investigative . 987.38 . C43H78N8O12SSi2 283.5 986.499844 2.16672 66 6 16 19 "InChI=1S/C43H78N8O12SSi2/c1-24(2)31(45)36(54)47-28(7)35(53)49-32(25(3)4)37(55)48-27(6)34(52)46-19-18-20-50-38(56)26(5)21-51(40(50)57)39-33(62-66(16,17)42(11,12)13)43(29(44)23-64(58,59)63-43)30(61-39)22-60-65(14,15)41(8,9)10/h21,23-25,27-28,30-33,39H,18-20,22,44-45H2,1-17H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)/t27-,28-,30+,31-,32-,33-,39+,43+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(C)C)c1=O Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(N)C(C)C)C(C)C)c1=O DHDLCRUWPMBQIS-QQJIIMRXSA-N . PDC_01467 "Tetrapeptide 36 - 1-[(5R,6R,8R,9R)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3-(3-aminopropyl)-5-methyl-2,4(1H,3H)-pyrimidinedione conjugate 3" Investigative . 1442.846 . C70H99N9O18SSi2 342.86 1441.636731 7.02522 100 5 21 29 "InChI=1S/C70H99N9O18SSi2/c1-47-41-79(64-58(96-100(10,11)69(5,6)7)70(55(71)46-98(89,90)97-70)56(95-64)45-94-99(8,9)68(2,3)4)67(88)78(61(47)83)39-25-36-72-59(81)53-33-23-37-76(53)63(85)52(40-57(80)91-42-48-26-15-12-16-27-48)74-60(82)54-34-24-38-77(54)62(84)51(75-66(87)93-44-50-30-19-14-20-31-50)32-21-22-35-73-65(86)92-43-49-28-17-13-18-29-49/h12-20,26-31,41,46,51-54,56,58,64H,21-25,32-40,42-45,71H2,1-11H3,(H,72,81)(H,73,86)(H,74,82)(H,75,87)/t51-,52-,53-,54-,56+,58-,64+,70+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1=O Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)C2CCCN2C(=O)C(CC(=O)OCc2ccccc2)NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1=O LYPLLZUZWLWASQ-NYNULRPTSA-N . PDC_01468 "Tetrapeptide 35 - 1-[(5R,6R,8R,9R)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3-(3-aminopropyl)-5-methyl-2,4(1H,3H)-pyrimidinedione conjugate 2" Investigative . 1121.514 . C51H84N8O14SSi2 295.81 1120.536623 4.13442 76 6 17 22 "InChI=1S/C51H84N8O14SSi2/c1-30(2)38(56-42(61)34(7)55-44(63)39(31(3)4)57-47(65)69-27-35-22-19-18-20-23-35)43(62)54-33(6)41(60)53-24-21-25-58-45(64)32(5)26-59(48(58)66)46-40(72-76(16,17)50(11,12)13)51(36(52)29-74(67,68)73-51)37(71-46)28-70-75(14,15)49(8,9)10/h18-20,22-23,26,29-31,33-34,37-40,46H,21,24-25,27-28,52H2,1-17H3,(H,53,60)(H,54,62)(H,55,63)(H,56,61)(H,57,65)/t33-,34-,37+,38-,39-,40-,46+,51+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(C)C)c1=O Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)C(C)C)c1=O CHHFCVDUBOHXDL-AMZGGYHYSA-N . PDC_01469 "Tetrapeptide 21 - 1-[(5R,6R,8R,9R)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3-(3-aminopropyl)-5-methyl-2,4(1H,3H)-pyrimidinedione conjugate 1" Investigative . 1147.552 . C53H86N8O14SSi2 287.02 1146.552273 4.62072 78 5 17 21 "InChI=1S/C53H86N8O14SSi2/c1-32(2)40(58-49(67)71-29-36-22-18-17-19-23-36)45(64)56-35(6)43(62)57-41(33(3)4)47(66)59-26-20-24-37(59)44(63)55-25-21-27-60-46(65)34(5)28-61(50(60)68)48-42(74-78(15,16)52(10,11)12)53(38(54)31-76(69,70)75-53)39(73-48)30-72-77(13,14)51(7,8)9/h17-19,22-23,28,31-33,35,37,39-42,48H,20-21,24-27,29-30,54H2,1-16H3,(H,55,63)(H,56,64)(H,57,62)(H,58,67)/t35-,37-,39+,40-,41-,42-,48+,53+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(C)C)c1=O Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)C2CCCN2C(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)C(C)C)c1=O KUBKZSDVQGZGBF-XLIWVQDWSA-N . PDC_01470 "Tetrapeptide 21 - 1-[(5R,6R,8R,9R)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3-(3-aminopropyl)-5-methyl-2,4(1H,3H)-pyrimidinedione conjugate 2" Investigative . 1013.418 . C45H80N8O12SSi2 274.71 1012.515494 2.65302 68 5 16 18 "InChI=1S/C45H80N8O12SSi2/c1-26(2)33(47)38(56)49-29(6)36(54)50-34(27(3)4)40(58)51-21-17-19-30(51)37(55)48-20-18-22-52-39(57)28(5)23-53(42(52)59)41-35(64-68(15,16)44(10,11)12)45(31(46)25-66(60,61)65-45)32(63-41)24-62-67(13,14)43(7,8)9/h23,25-27,29-30,32-35,41H,17-22,24,46-47H2,1-16H3,(H,48,55)(H,49,56)(H,50,54)/t29-,30-,32+,33-,34-,35-,41+,45+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(C)C)c1=O Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)C2CCCN2C(=O)C(NC(=O)C(C)NC(=O)C(N)C(C)C)C(C)C)c1=O GFPVWKHOUTZABA-OEUZQPTPSA-N . PDC_01471 "Tetrapeptide 20 - 1-[(5R,6R,8R,9R)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3-(3-aminopropyl)-5-methyl-2,4(1H,3H)-pyrimidinedione conjugate 1" Investigative . 1173.59 . C55H88N8O14SSi2 278.23 1172.567924 5.10702 80 4 17 20 "InChI=1S/C55H88N8O14SSi2/c1-34(2)42(58-46(65)39-25-20-28-61(39)49(68)43(35(3)4)59-51(69)73-31-37-22-17-16-18-23-37)48(67)60-27-19-24-38(60)45(64)57-26-21-29-62-47(66)36(5)30-63(52(62)70)50-44(76-80(14,15)54(9,10)11)55(40(56)33-78(71,72)77-55)41(75-50)32-74-79(12,13)53(6,7)8/h16-18,22-23,30,33-35,38-39,41-44,50H,19-21,24-29,31-32,56H2,1-15H3,(H,57,64)(H,58,65)(H,59,69)/t38-,39-,41+,42-,43-,44-,50+,55+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(C)C)c1=O Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)C2CCCN2C(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)OCc2ccccc2)C(C)C)C(C)C)c1=O GYVMEBAVNRDIFL-YMEKTARNSA-N . PDC_01472 "Tetrapeptide 20 - 1-[(5R,6R,8R,9R)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3-(3-aminopropyl)-5-methyl-2,4(1H,3H)-pyrimidinedione conjugate 2" Investigative . 1039.456 . C47H82N8O12SSi2 265.92 1038.531144 3.13932 70 4 16 17 "InChI=1S/C47H82N8O12SSi2/c1-28(2)35(49)41(59)52-22-17-20-32(52)39(57)51-36(29(3)4)42(60)53-23-16-19-31(53)38(56)50-21-18-24-54-40(58)30(5)25-55(44(54)61)43-37(66-70(14,15)46(9,10)11)47(33(48)27-68(62,63)67-47)34(65-43)26-64-69(12,13)45(6,7)8/h25,27-29,31-32,34-37,43H,16-24,26,48-49H2,1-15H3,(H,50,56)(H,51,57)/t31-,32-,34+,35-,36-,37-,43+,47+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)C2CCCN2C(=O)C(NC(=O)C2CCCN2C(=O)C(N)C(C)C)C(C)C)c1=O ALRMJVPHIXOTEW-YZXMMCQNSA-N . PDC_01473 "Tetrapeptide 36 - 1-[(5R,6R,8R,9R)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3-(3-aminopropyl)-5-methyl-2,4(1H,3H)-pyrimidinedione conjugate 4" Investigative . 1084.453 . C47H81N9O14SSi2 329.24 1083.516222 1.43102 73 6 18 21 "InChI=1S/C47H81N9O14SSi2/c1-29-26-56(43-37(69-73(10,11)46(5,6)7)47(34(50)28-71(65,66)70-47)35(68-43)27-67-72(8,9)45(2,3)4)44(64)55(40(29)61)24-16-21-51-38(59)32-18-14-23-54(32)42(63)31(25-36(57)58)52-39(60)33-19-15-22-53(33)41(62)30(49)17-12-13-20-48/h26,28,30-33,35,37,43H,12-25,27,48-50H2,1-11H3,(H,51,59)(H,52,60)(H,57,58)/t30-,31-,32-,33-,35+,37-,43+,47+/m0/s1" Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCN)c1=O Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)C(N)CCCCN)c1=O KBZMXORCURTQGQ-WQWRWXMRSA-N . PDC_01474 WTGWCLNPEESTWGFCTGSF - Paclitaxel succinate conjugate 1 Investigative . 3321.647 . C163H198N26O46S2 1087.87 3319.339495 -2.2318 237 32 48 61 "InChI=1S/C163H198N26O46S2/c1-14-62-228-127(203)58-55-105-144(211)182-115(80-191)150(217)187-133(88(8)194)156(223)180-110(67-96-73-166-102-51-34-31-48-99(96)102)142(209)169-76-124(200)173-109(66-92-40-23-17-24-41-92)146(213)184-117(152(219)186-132(87(7)193)155(222)171-78-126(202)175-114(79-190)149(216)178-107(140(165)207)65-91-38-21-16-22-39-91)82-237-236-81-116(151(218)179-108(64-84(3)4)145(212)181-113(70-122(164)198)157(224)189-61-37-54-118(189)153(220)177-106(143(210)176-105)56-59-128(204)229-63-15-2)183-147(214)111(68-97-74-167-103-52-35-32-49-100(97)103)174-125(201)77-170-154(221)131(86(6)192)185-148(215)112(69-98-75-168-104-53-36-33-50-101(98)104)172-123(199)57-60-129(205)233-136(134(93-42-25-18-26-43-93)188-141(208)94-44-27-19-28-45-94)159(226)232-119-72-163(227)139(234-158(225)95-46-29-20-30-47-95)137-161(13,120(197)71-121-162(137,83-230-121)235-90(10)196)138(206)135(231-89(9)195)130(85(119)5)160(163,11)12/h14-36,38-53,73-75,84,86-88,105-121,131-137,139,166-168,190-194,197,227H,1-2,37,54-72,76-83H2,3-13H3,(H2,164,198)(H2,165,207)(H,169,209)(H,170,221)(H,171,222)(H,172,199)(H,173,200)(H,174,201)(H,175,202)(H,176,210)(H,177,220)(H,178,216)(H,179,218)(H,180,223)(H,181,212)(H,182,211)(H,183,214)(H,184,213)(H,185,215)(H,186,219)(H,187,217)(H,188,208)/t86-,87-,88-,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121-,131+,132+,133+,134+,135-,136-,137+,139+,161-,162+,163-/m1/s1" C=CCOC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)OCC=C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O C=CCOC(=O)CCC1NC(=O)C(CCC(=O)OCC=C)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)C(C)O)CSSCC(C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(N)=O)C(C)O)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C(C)O)NC(=O)C(CO)NC1=O YPDYGOVIPXTDJM-DIVCWKHTSA-N . PDC_01475 WTGWCLNPEESTWGFCTGSF - Paclitaxel succinate conjugate 2 Investigative . 3241.517 . C157H190N26O46S2 1109.87 3239.276895 -3.521 231 34 46 57 "InChI=1S/C157H190N26O46S2/c1-78(2)58-102-139(208)175-107(64-116(158)192)151(220)183-57-33-50-112(183)147(216)171-100(52-55-122(199)200)137(206)170-99(51-54-121(197)198)138(207)176-109(74-185)144(213)181-127(82(6)188)150(219)174-104(61-90-67-160-96-47-30-27-44-93(90)96)136(205)163-70-118(194)167-103(60-86-36-19-13-20-37-86)140(209)178-111(146(215)180-126(81(5)187)149(218)165-72-120(196)169-108(73-184)143(212)172-101(134(159)203)59-85-34-17-12-18-35-85)76-231-230-75-110(145(214)173-102)177-141(210)105(62-91-68-161-97-48-31-28-45-94(91)97)168-119(195)71-164-148(217)125(80(4)186)179-142(211)106(63-92-69-162-98-49-32-29-46-95(92)98)166-117(193)53-56-123(201)227-130(128(87-38-21-14-22-39-87)182-135(204)88-40-23-15-24-41-88)153(222)226-113-66-157(223)133(228-152(221)89-42-25-16-26-43-89)131-155(11,114(191)65-115-156(131,77-224-115)229-84(8)190)132(202)129(225-83(7)189)124(79(113)3)154(157,9)10/h12-32,34-49,67-69,78,80-82,99-115,125-131,133,160-162,184-188,191,223H,33,50-66,70-77H2,1-11H3,(H2,158,192)(H2,159,203)(H,163,205)(H,164,217)(H,165,218)(H,166,193)(H,167,194)(H,168,195)(H,169,196)(H,170,206)(H,171,216)(H,172,212)(H,173,214)(H,174,219)(H,175,208)(H,176,207)(H,177,210)(H,178,209)(H,179,211)(H,180,215)(H,181,213)(H,182,204)(H,197,198)(H,199,200)/t80-,81-,82-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115-,125+,126+,127+,128+,129-,130-,131+,133+,155-,156+,157-/m1/s1" CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc5ccccc5)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC4=O)[C@@H](C)O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(C(=O)NCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC3CSSCC(C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(Cc4ccccc4)C(N)=O)C(C)O)NC(=O)C(Cc4ccccc4)NC(=O)CNC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C4CCCN4C(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC3=O)C(C)O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C MFNAIIQIHPVWKW-DTMRHDTJSA-N . PDC_01476 "ACKGGGGXQ - (3α,5β,7α,12α)-7-(acetyloxy)-12-[[(1,1-dimethylethoxy)carbonyl]amino]-3-[[(2-propen-1-yloxy)carbonyl]amino]-cholan-24-oic acid conjugate 1" Investigative . 1146.424 . C53H87N13O13S 423.43 1145.626701 -3.3608 80 15 15 12 "InChI=1S/C53H87N13O13S/c1-27(8-12-39(55)68)31-9-10-32-47-33-21-38(53(31,32)4)66-46(75)25-59-44(73)23-57-43(72)22-58-45(74)24-60-49(77)34(7-5-6-18-54)64-51(79)36(26-80)65-48(76)28(2)61-50(78)35(11-13-40(56)69)63-42(71)15-14-41(70)62-30-16-17-52(33,3)29(19-30)20-37(47)67/h27-38,47,67,80H,5-26,54H2,1-4H3,(H2,55,68)(H2,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,77)(H,61,78)(H,62,70)(H,63,71)(H,64,79)(H,65,76)(H,66,75)/t27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38+,47+,52+,53-/m1/s1" C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)N[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O)[C@]1(C)[C@@H]([C@H](C)CCC(N)=O)CC[C@@H]21 CC1NC(=O)C(CCC(N)=O)NC(=O)CCC(=O)NC2CCC3(C)C(C2)CC(O)C2C3CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(CS)NC1=O)C1(C)C(C(C)CCC(N)=O)CCC21 KVAKKXNVLGDYTA-MGDMAJMZSA-N . PDC_01477 "ACKGGGGXQ - (3α,5β,7α,12α)-7-(acetyloxy)-12-[[(1,1-dimethylethoxy)carbonyl]amino]-3-[[(2-propen-1-yloxy)carbonyl]amino]-cholan-24-oic acid conjugate 2" Investigative . 1426.704 . C66H103N15O18S 514.13 1425.732622 -1.4076 100 16 20 21 "InChI=1S/C66H103N15O18S/c1-34(12-17-53(85)74-35(2)39-26-48(98-6)49(28-46(39)81(96)97)99-23-9-11-51(68)83)40-13-14-41-60-42-27-50(66(40,41)5)80-59(91)32-72-57(89)30-70-56(88)29-71-58(90)31-73-62(93)43(10-7-8-22-67)78-64(95)45(33-100)79-61(92)36(3)75-63(94)44(15-16-52(69)84)77-55(87)19-18-54(86)76-38-20-21-65(42,4)37(24-38)25-47(60)82/h26,28,34-38,40-45,47,50,60,82,100H,7-25,27,29-33,67H2,1-6H3,(H2,68,83)(H2,69,84)(H,70,88)(H,71,90)(H,72,89)(H,73,93)(H,74,85)(H,75,94)(H,76,86)(H,77,87)(H,78,95)(H,79,92)(H,80,91)/t34-,35?,36+,37+,38-,40-,41+,42+,43+,44+,45+,47-,50+,60+,65+,66-/m1/s1" COc1cc(C(C)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H]6CC[C@]5(C)[C@H]4C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)N6)[C@]23C)c([N+](=O)[O-])cc1OCCCC(N)=O COc1cc(C(C)NC(=O)CCC(C)C2CCC3C4C(O)CC5CC6CCC5(C)C4CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)CCC(=O)N6)C23C)c([N+](=O)[O-])cc1OCCCC(N)=O OGKRNQBFQKQZQZ-WOYNLQHWSA-N . PDC_01478 "ACKGGGGXQ - (3α,5β,7α,12α)-7-(acetyloxy)-12-[[(1,1-dimethylethoxy)carbonyl]amino]-3-[[(2-propen-1-yloxy)carbonyl]amino]-cholan-24-oic acid conjugate 3" Investigative . 2011.463 . C109H139N15O20S 512.45 2010.004153 9.5769 145 15 21 31 "InChI=1S/C109H139N15O20S/c1-67(45-49-91(127)116-68(2)78-59-87(142-9)88(61-85(78)124(140)141)143-56-30-44-90(110)126)79-46-47-80-99-81-60-89(107(79,80)8)122-98(134)65-114-96(132)63-112-95(131)62-113-97(133)64-115-101(136)82(43-28-29-55-111-104(139)144-105(4,5)6)120-103(138)84(66-145-109(73-37-22-13-23-38-73,74-39-24-14-25-40-74)75-41-26-15-27-42-75)121-100(135)69(3)117-102(137)83(119-93(129)52-51-92(128)118-77-53-54-106(81,7)76(57-77)58-86(99)125)48-50-94(130)123-108(70-31-16-10-17-32-70,71-33-18-11-19-34-71)72-35-20-12-21-36-72/h10-27,31-42,59,61,67-69,76-77,79-84,86,89,99,125H,28-30,43-58,60,62-66H2,1-9H3,(H2,110,126)(H,111,139)(H,112,131)(H,113,133)(H,114,132)(H,115,136)(H,116,127)(H,117,137)(H,118,128)(H,119,129)(H,120,138)(H,121,135)(H,122,134)(H,123,130)/t67-,68?,69+,76+,77-,79-,80+,81+,82+,83+,84+,86-,89+,99+,106+,107-/m1/s1" COc1cc(C(C)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H]6CC[C@]5(C)[C@H]4C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CSC(c4ccccc4)(c4ccccc4)c4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c4ccccc4)(c4ccccc4)c4ccccc4)NC(=O)CCC(=O)N6)[C@]23C)c([N+](=O)[O-])cc1OCCCC(N)=O COc1cc(C(C)NC(=O)CCC(C)C2CCC3C4C(O)CC5CC6CCC5(C)C4CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CSC(c4ccccc4)(c4ccccc4)c4ccccc4)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c4ccccc4)(c4ccccc4)c4ccccc4)NC(=O)CCC(=O)N6)C23C)c([N+](=O)[O-])cc1OCCCC(N)=O YOBZOFIOFLYYCV-LYLGYTPNSA-N . PDC_01479 "GGGGXQACK - (3α,5β,7α,12α)-7-(acetyloxy)-12-[[(1,1-dimethylethoxy)carbonyl]amino]-3-[[(2-propen-1-yloxy)carbonyl]amino]-cholan-24-oic acid conjugate 1" Investigative . 2029.478 . C109H141N15O21S 546.67 2028.014718 9.4904 146 16 22 51 "InChI=1S/C109H141N15O21S/c1-67(45-49-91(127)116-68(2)78-59-87(143-9)88(61-85(78)124(141)142)144-56-30-44-90(111)126)79-46-47-80-99-81(60-89(107(79,80)8)122-98(134)65-115-97(133)64-114-96(132)63-113-95(131)62-110)106(7)54-53-77(57-76(106)58-86(99)125)118-92(128)51-52-93(129)119-82(48-50-94(130)123-108(70-31-16-10-17-32-70,71-33-18-11-19-34-71)72-35-20-12-21-36-72)101(136)117-69(3)100(135)121-84(102(137)120-83(103(138)139)43-28-29-55-112-104(140)145-105(4,5)6)66-146-109(73-37-22-13-23-38-73,74-39-24-14-25-40-74)75-41-26-15-27-42-75/h10-27,31-42,59,61,67-69,76-77,79-84,86,89,99,125H,28-30,43-58,60,62-66,110H2,1-9H3,(H2,111,126)(H,112,140)(H,113,131)(H,114,132)(H,115,133)(H,116,127)(H,117,136)(H,118,128)(H,119,129)(H,120,137)(H,121,135)(H,122,134)(H,123,130)(H,138,139)/t67-,68?,69+,76+,77-,79-,80+,81+,82+,83+,84+,86-,89+,99+,106+,107-/m1/s1" COc1cc(C(C)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](NC(=O)CCC(=O)N[C@@H](CCC(=O)NC(c6ccccc6)(c6ccccc6)c6ccccc6)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC(c6ccccc6)(c6ccccc6)c6ccccc6)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)CC[C@]5(C)[C@H]4C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[C@]23C)c([N+](=O)[O-])cc1OCCCC(N)=O COc1cc(C(C)NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(NC(=O)CCC(=O)NC(CCC(=O)NC(c6ccccc6)(c6ccccc6)c6ccccc6)C(=O)NC(C)C(=O)NC(CSC(c6ccccc6)(c6ccccc6)c6ccccc6)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)CCC5(C)C4CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C23C)c([N+](=O)[O-])cc1OCCCC(N)=O NLMUNOUCPYGFLS-LYLGYTPNSA-N . PDC_01480 "GGGGXQACK - (3α,5β,7α,12α)-7-(acetyloxy)-12-[[(1,1-dimethylethoxy)carbonyl]amino]-3-[[(2-propen-1-yloxy)carbonyl]amino]-cholan-24-oic acid conjugate" Investigative . 2307.785 . C127H155N15O24S 554.05 2306.109012 13.7296 167 14 25 55 "InChI=1S/C127H155N15O24S/c1-78(55-59-108(145)134-79(2)94-69-103(161-10)104(71-102(94)142(159)160)163-66-36-54-107(128)144)96-56-57-97-116-98(70-106(125(96,97)9)140-115(152)75-132-113(150)73-130-112(149)72-131-114(151)74-133-121(157)164-76-95-92-51-32-30-49-90(92)91-50-31-33-52-93(91)95)124(8)64-63-89(67-88(124)68-105(116)165-81(4)143)136-109(146)61-62-110(147)137-99(58-60-111(148)141-126(82-37-18-12-19-38-82,83-39-20-13-21-40-83)84-41-22-14-23-42-84)118(154)135-80(3)117(153)139-101(119(155)138-100(120(156)162-11)53-34-35-65-129-122(158)166-123(5,6)7)77-167-127(85-43-24-15-25-44-85,86-45-26-16-27-46-86)87-47-28-17-29-48-87/h12-33,37-52,69,71,78-80,88-89,95-101,105-106,116H,34-36,53-68,70,72-77H2,1-11H3,(H2,128,144)(H,129,158)(H,130,149)(H,131,151)(H,132,150)(H,133,157)(H,134,145)(H,135,154)(H,136,146)(H,137,147)(H,138,155)(H,139,153)(H,140,152)(H,141,148)/t78?,79?,80-,88-,89+,96+,97-,98-,99-,100-,101-,105+,106-,116-,124-,125+/m0/s1" COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@]2(C)[C@@H](C(C)CCC(=O)NC(C)c3cc(OC)c(OCCCC(N)=O)cc3[N+](=O)[O-])CC[C@@H]12 COC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)NC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)NC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C2(C)C(C(C)CCC(=O)NC(C)c3cc(OC)c(OCCCC(N)=O)cc3[N+](=O)[O-])CCC12 JVQBGLVYZJGZCD-CMDRQOLMSA-N . PDC_01481 "Tetrapeptide 37 - (3α,5β,7α,12α)-7-(acetyloxy)-12-[[(1,1-dimethylethoxy)carbonyl]amino]-3-[[(2-propen-1-yloxy)carbonyl]amino]-cholan-24-oic acid conjugate" Investigative . 1278.468 . C66H87N9O17 381.22 1277.621992 5.3733 92 9 16 29 "InChI=1S/C66H87N9O17/c1-36(17-20-56(78)72-37(2)45-28-51(89-6)52(30-50(45)75(87)88)90-25-11-16-55(67)77)47-18-19-48-63-49(65(4)24-23-40(73-57(79)21-22-62(84)85)26-39(65)27-53(63)92-38(3)76)29-54(66(47,48)5)74-61(83)34-70-59(81)32-68-58(80)31-69-60(82)33-71-64(86)91-35-46-43-14-9-7-12-41(43)42-13-8-10-15-44(42)46/h7-10,12-15,28,30,36-37,39-40,46-49,53-54,63H,11,16-27,29,31-35H2,1-6H3,(H2,67,77)(H,68,80)(H,69,82)(H,70,81)(H,71,86)(H,72,78)(H,73,79)(H,74,83)(H,84,85)/t36-,37?,39+,40-,47-,48+,49+,53-,54+,63+,65+,66-/m1/s1" COc1cc(C(C)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](NC(=O)CCC(=O)O)CC[C@]5(C)[C@H]4C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCC4c5ccccc5-c5ccccc54)[C@]23C)c([N+](=O)[O-])cc1OCCCC(N)=O COc1cc(C(C)NC(=O)CCC(C)C2CCC3C4C(OC(C)=O)CC5CC(NC(=O)CCC(=O)O)CCC5(C)C4CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCC4c5ccccc5-c5ccccc54)C23C)c([N+](=O)[O-])cc1OCCCC(N)=O HIXVDINNQHCWEL-QKWKYAMGSA-N . PDC_01483 "SATSSSGSGS - L-Serine-N-(2,3-dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-O-[N-(5-β-D-glucopyranosyl-2,3-dihydroxybenzoyl)-L-seryl]-L-seryl]-(313)-lactone conjugate" Investigative . 1640.449 . C65H85N13O37 813.33 1639.516931 -15.3674 115 29 38 35 "InChI=1S/C65H85N13O37/c1-23(69-56(101)29(66)13-79)52(97)78-44(24(2)85)61(106)74-33(17-83)60(105)73-32(16-82)59(104)72-31(15-81)58(103)68-11-42(89)70-30(14-80)57(102)67-12-43(90)71-34(18-84)62(107)114-22-41-48(94)49(95)50(96)51(115-41)25-9-28(47(93)40(88)10-25)55(100)77-37-21-113-64(109)35(75-53(98)26-5-3-7-38(86)45(26)91)19-111-63(108)36(20-112-65(37)110)76-54(99)27-6-4-8-39(87)46(27)92/h3-10,23-24,29-37,41,44,48-51,79-88,91-96H,11-22,66H2,1-2H3,(H,67,102)(H,68,103)(H,69,101)(H,70,89)(H,71,90)(H,72,104)(H,73,105)(H,74,106)(H,75,98)(H,76,99)(H,77,100)(H,78,97)/t23-,24+,29-,30-,31-,32-,33-,34-,35-,36-,37-,41+,44-,48+,49-,50+,51-/m0/s1" C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)OC[C@H]1O[C@@H](c2cc(O)c(O)c(C(=O)N[C@H]3COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC3=O)c2)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O CC(NC(=O)C(N)CO)C(=O)NC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)OCC1OC(c2cc(O)c(O)c(C(=O)NC3COC(=O)C(NC(=O)c4cccc(O)c4O)COC(=O)C(NC(=O)c4cccc(O)c4O)COC3=O)c2)C(O)C(O)C1O)C(C)O MEIHBKWOMFVWKQ-VDTLQIGGSA-N . PDC_01484 "NSATSSSGSGS - L-Serine-N-(2,3-dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-O-[N-(5-β-D-glucopyranosyl-2,3-dihydroxybenzoyl)-L-seryl]-L-seryl]-(313)-lactone conjugate" Investigative . 1754.553 . C69H91N15O39 885.52 1753.559858 -17.0072 123 31 40 39 "InChI=1S/C69H91N15O39/c1-24(74-62(111)33(16-87)77-59(108)30(70)11-44(71)95)55(104)84-47(25(2)91)65(114)80-35(18-89)64(113)79-34(17-88)63(112)78-32(15-86)61(110)73-12-45(96)75-31(14-85)60(109)72-13-46(97)76-36(19-90)66(115)122-23-43-51(101)52(102)53(103)54(123-43)26-9-29(50(100)42(94)10-26)58(107)83-39-22-121-68(117)37(81-56(105)27-5-3-7-40(92)48(27)98)20-119-67(116)38(21-120-69(39)118)82-57(106)28-6-4-8-41(93)49(28)99/h3-10,24-25,30-39,43,47,51-54,85-94,98-103H,11-23,70H2,1-2H3,(H2,71,95)(H,72,109)(H,73,110)(H,74,111)(H,75,96)(H,76,97)(H,77,108)(H,78,112)(H,79,113)(H,80,114)(H,81,105)(H,82,106)(H,83,107)(H,84,104)/t24-,25+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,43+,47-,51+,52-,53+,54-/m0/s1" C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)OC[C@H]1O[C@@H](c2cc(O)c(O)c(C(=O)N[C@H]3COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC(=O)[C@@H](NC(=O)c4cccc(O)c4O)COC3=O)c2)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O CC(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)OCC1OC(c2cc(O)c(O)c(C(=O)NC3COC(=O)C(NC(=O)c4cccc(O)c4O)COC(=O)C(NC(=O)c4cccc(O)c4O)COC3=O)c2)C(O)C(O)C1O)C(C)O IQMBRNCTTYTYOW-URPDHHKVSA-N . PDC_01485 KXCKXC - Paclitaxel derivative conjugate Investigative . 2479.8 . C126H155N11O37S2 724.45 2478.002677 5.5452 176 15 41 50 "InChI=1S/C126H155N11O37S2/c1-66-83(58-125(161)103(171-111(155)77-48-32-22-33-49-77)99-121(16,85(143)56-87-123(99,64-163-87)173-71(6)141)101(147)95(165-69(4)139)91(66)117(125,8)9)167-113(157)97(93(73-40-24-18-25-41-73)134-106(150)75-44-28-20-29-45-75)169-89(145)62-175-60-81(105(129)149)132-115(159)119(12,13)137-110(154)80(53-37-39-55-128)131-108(152)82(133-116(160)120(14,15)136-109(153)79(130-68(3)138)52-36-38-54-127)61-176-63-90(146)170-98(94(74-42-26-19-27-43-74)135-107(151)76-46-30-21-31-47-76)114(158)168-84-59-126(162)104(172-112(156)78-50-34-23-35-51-78)100-122(17,86(144)57-88-124(100,65-164-88)174-72(7)142)102(148)96(166-70(5)140)92(67(84)2)118(126,10)11/h18-35,40-51,79-88,93-100,103-104,143-144,161-162H,36-39,52-65,127-128H2,1-17H3,(H2,129,149)(H,130,138)(H,131,152)(H,132,159)(H,133,160)(H,134,150)(H,135,151)(H,136,153)(H,137,154)/t79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,93-,94-,95+,96+,97+,98+,99-,100-,103-,104-,121+,122+,123-,124-,125+,126+/m0/s1" CC(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](CSCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](CSCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(N)=O CC(=O)NC(CCCCN)C(=O)NC(C)(C)C(=O)NC(CSCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C)(C)C(=O)NC(CSCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(N)=O DIFCIYVXHCNGHS-GDQZTGETSA-N . PDC_01486 ECRGDS - Paclitaxel derivative conjugate Investigative . 1852.912 . C86H101N17O28S 711.36 1851.672267 -1.82503 132 19 33 41 "InChI=1S/C86H101N17O28S/c1-41-55(33-86(125)69(130-79(123)47-21-14-9-15-22-47)67-84(6,56(107)32-57-85(67,40-126-57)131-43(3)106)68(114)65(127-42(2)105)62(41)83(86,4)5)128-80(124)66(63(44-17-10-7-11-18-44)101-73(117)45-19-12-8-13-20-45)129-61(113)39-132-38-54(77(121)98-50(23-16-30-91-81(88)89)74(118)94-36-58(108)96-52(31-60(111)112)76(120)99-53(37-104)70(87)115)100-75(119)51(28-29-59(109)110)97-72(116)46-24-26-48(27-25-46)92-34-49-35-93-71-64(95-49)78(122)103-82(90)102-71/h7-15,17-22,24-27,35,50-57,63,65-67,69,92,104,107,125H,16,23,28-34,36-40H2,1-6H3,(H2,87,115)(H,94,118)(H,96,108)(H,97,116)(H,98,121)(H,99,120)(H,100,119)(H,101,117)(H,109,110)(H,111,112)(H4,88,89,91)(H3,90,93,102,103,122)/t50-,51-,52-,53-,54-,55-,56-,57+,63-,65+,66+,67-,69-,84+,85-,86+/m0/s1" CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c4ccc(NCc5cnc6[nH]c(N)nc(=O)c6n5)cc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CSCC(NC(=O)C(CCC(=O)O)NC(=O)c3ccc(NCc4cnc5[nH]c(N)nc(=O)c5n4)cc3)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(N)=O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C RKPFTKWKRYEPMH-WGEURFPVSA-N . PDC_01487 CRGDR - Paclitaxel derivative conjugate Investigative . 1540.671 . C72H93N13O23S 577.05 1539.622797 -1.41836 109 16 25 35 "InChI=1S/C72H93N13O23S/c1-36-47(31-72(102)59(107-65(100)42-23-15-10-16-24-42)57-70(7,48(89)30-49-71(57,35-103-49)108-39(4)88)58(94)55(104-38(3)87)53(36)69(72,5)6)105-66(101)56(54(40-19-11-8-12-20-40)85-61(96)41-21-13-9-14-22-41)106-52(93)34-109-33-46(81-37(2)86)64(99)84-44(26-18-28-79-68(76)77)62(97)80-32-50(90)82-45(29-51(91)92)63(98)83-43(60(73)95)25-17-27-78-67(74)75/h8-16,19-24,43-49,54-57,59,89,102H,17-18,25-35H2,1-7H3,(H2,73,95)(H,80,97)(H,81,86)(H,82,90)(H,83,98)(H,84,99)(H,85,96)(H,91,92)(H4,74,75,78)(H4,76,77,79)/t43-,44-,45-,46-,47-,48-,49+,54-,55+,56+,57-,59-,70+,71-,72+/m0/s1" CC(=O)N[C@@H](CSCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O CC(=O)NC(CSCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(N)=O IHKZDGYKQZMFMV-OPTGLYRFSA-N . PDC_01488 XRRRRRRRR - Phenytoin conjugate Investigative . 1701.979 . C71H120N36O14 875.9 1700.978473 -9.26094 121 35 22 58 "InChI=1S/C71H120N36O14/c72-53(111)42(19-7-30-90-62(73)74)99-55(113)44(21-9-32-92-64(77)78)101-57(115)46(23-11-34-94-66(81)82)103-59(117)48(25-13-36-96-68(85)86)105-60(118)49(26-14-37-97-69(87)88)104-58(116)47(24-12-35-95-67(83)84)102-56(114)45(22-10-33-93-65(79)80)100-54(112)43(20-8-31-91-63(75)76)98-51(109)29-38-89-50(108)27-28-52(110)121-39-107-61(119)71(106-70(107)120,40-15-3-1-4-16-40)41-17-5-2-6-18-41/h1-6,15-18,42-49H,7-14,19-39H2,(H2,72,111)(H,89,108)(H,98,109)(H,99,113)(H,100,112)(H,101,115)(H,102,114)(H,103,117)(H,104,116)(H,105,118)(H,106,120)(H4,73,74,90)(H4,75,76,91)(H4,77,78,92)(H4,79,80,93)(H4,81,82,94)(H4,83,84,95)(H4,85,86,96)(H4,87,88,97)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)CCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CCNC(=O)CCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(N)=O QMTSIZQHBHAQTB-XJIZABAQSA-N . PDC_01489 "YIYGSFK - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate 1" Investigative . 1170.295 . C59H71N13O13 400.41 1169.529429 0.6692 85 13 17 31 "InChI=1S/C59H71N13O13/c1-4-34(2)50(70-56(81)44(65-35(3)74)29-38-20-24-41(76)25-21-38)58(83)69-43(28-37-18-22-40(75)23-19-37)54(79)62-30-47(77)66-46(32-73)57(82)68-45(27-36-13-7-5-8-14-36)55(80)67-42(59(84)85)17-11-12-26-61-48(78)31-72-53-49(52(60)63-33-64-53)51(71-72)39-15-9-6-10-16-39/h5-10,13-16,18-25,33-34,42-46,50,73,75-76H,4,11-12,17,26-32H2,1-3H3,(H,61,78)(H,62,79)(H,65,74)(H,66,77)(H,67,80)(H,68,82)(H,69,83)(H,70,81)(H,84,85)(H2,60,63,64)/t34-,42-,43-,44-,45-,46-,50-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)O MDKYVSWQWRMEOM-BAMXCWDLSA-N . PDC_01490 "AIYKYY - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate" Investigative . 1128.258 . C57H69N13O12 397.33 1127.518865 1.225 82 13 17 29 "InChI=1S/C57H69N13O12/c1-4-32(2)48(68-55(79)45(63-33(3)71)29-60-46(75)30-70-51-47(50(59)61-31-62-51)49(69-70)37-10-6-5-7-11-37)56(80)66-43(27-35-15-21-39(73)22-16-35)53(77)64-41(12-8-9-25-58)52(76)65-42(26-34-13-19-38(72)20-14-34)54(78)67-44(57(81)82)28-36-17-23-40(74)24-18-36/h5-7,10-11,13-24,31-32,41-45,48,72-74H,4,8-9,12,25-30,58H2,1-3H3,(H,60,75)(H,63,71)(H,64,77)(H,65,76)(H,66,80)(H,67,78)(H,68,79)(H,81,82)(H2,59,61,62)/t32-,41-,42-,43-,44-,45-,48-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O CCC(C)C(NC(=O)C(CNC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O QMQZCRIIAYWEMC-FADHFOSJSA-N . PDC_01491 "AEEEIYGEFEAKKKK - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate" Investigative . 2050.262 . C94H136N24O28 854.23 2048.99559 -3.8196 146 27 31 70 "InChI=1S/C94H136N24O28/c1-5-51(2)77(116-91(142)65(36-41-75(130)131)111-90(141)64(35-40-74(128)129)110-89(140)63(34-39-73(126)127)107-81(132)52(3)103-70(121)49-118-80-76(79(99)101-50-102-80)78(117-118)56-22-10-7-11-23-56)93(144)115-67(47-55-28-30-57(119)31-29-55)83(134)100-48-69(120)105-61(32-37-71(122)123)88(139)114-68(46-54-20-8-6-9-21-54)92(143)112-62(33-38-72(124)125)84(135)104-53(4)82(133)106-58(24-12-16-42-95)85(136)108-59(25-13-17-43-96)86(137)109-60(26-14-18-44-97)87(138)113-66(94(145)146)27-15-19-45-98/h6-11,20-23,28-31,50-53,58-68,77,119H,5,12-19,24-27,32-49,95-98H2,1-4H3,(H,100,134)(H,103,121)(H,104,135)(H,105,120)(H,106,133)(H,107,132)(H,108,136)(H,109,137)(H,110,140)(H,111,141)(H,112,143)(H,113,138)(H,114,139)(H,115,144)(H,116,142)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,145,146)(H2,99,101,102)/t51-,52-,53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,77-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O CEACXPIDVLBNOU-QUGCLIEPSA-N . PDC_01492 "IYGEFKKK - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate" Investigative . 1262.485 . C62H87N17O12 481.1 1261.672011 -0.4405 91 15 19 40 "InChI=1S/C62H87N17O12/c1-3-37(2)52(77-49(82)35-79-56-51(54(66)69-36-70-56)53(78-79)40-18-8-5-9-19-40)62(91)76-46(33-39-23-25-41(80)26-24-39)57(86)68-34-48(81)71-45(27-28-50(83)84)60(89)75-47(32-38-16-6-4-7-17-38)61(90)74-44(22-12-15-31-65)59(88)73-43(21-11-14-30-64)58(87)72-42(55(67)85)20-10-13-29-63/h4-9,16-19,23-26,36-37,42-47,52,80H,3,10-15,20-22,27-35,63-65H2,1-2H3,(H2,67,85)(H,68,86)(H,71,81)(H,72,87)(H,73,88)(H,74,90)(H,75,89)(H,76,91)(H,77,82)(H,83,84)(H2,66,69,70)/t37-,42-,43-,44-,45-,46-,47-,52-/m0/s1" CC[C@H](C)[C@H](NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O CCC(C)C(NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O ZHLZEYAYBJFZFS-DCOPPLMJSA-N . PDC_01493 "EIYGEFKK - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate" Investigative . 1264.409 . C61H81N15O15 486.59 1263.603657 -0.1054 91 15 19 39 "InChI=1S/C61H81N15O15/c1-3-35(2)51(74-58(87)42(25-27-49(82)83)69-47(79)33-76-54-50(53(64)66-34-67-54)52(75-76)38-16-8-5-9-17-38)60(89)73-44(31-37-20-22-39(77)23-21-37)55(84)65-32-46(78)68-41(24-26-48(80)81)57(86)72-45(30-36-14-6-4-7-15-36)59(88)70-40(18-10-12-28-62)56(85)71-43(61(90)91)19-11-13-29-63/h4-9,14-17,20-23,34-35,40-45,51,77H,3,10-13,18-19,24-33,62-63H2,1-2H3,(H,65,84)(H,68,78)(H,69,79)(H,70,88)(H,71,85)(H,72,86)(H,73,89)(H,74,87)(H,80,81)(H,82,83)(H,90,91)(H2,64,66,67)/t35-,40-,41-,42-,43-,44-,45-,51-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O GCOIHEFRFUCMOX-PDLBZBRCSA-N . PDC_01494 "EEIYGEFF - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate" Investigative . 1284.351 . C63H73N13O17 471.85 1283.524738 0.7441 93 14 18 36 "InChI=1S/C63H73N13O17/c1-3-35(2)53(74-60(89)43(25-28-51(84)85)70-58(87)42(24-27-50(82)83)69-48(79)33-76-56-52(55(64)66-34-67-56)54(75-76)39-17-11-6-12-18-39)62(91)72-44(30-38-19-21-40(77)22-20-38)57(86)65-32-47(78)68-41(23-26-49(80)81)59(88)71-45(29-36-13-7-4-8-14-36)61(90)73-46(63(92)93)31-37-15-9-5-10-16-37/h4-22,34-35,41-46,53,77H,3,23-33H2,1-2H3,(H,65,86)(H,68,78)(H,69,79)(H,70,87)(H,71,88)(H,72,91)(H,73,90)(H,74,89)(H,80,81)(H,82,83)(H,84,85)(H,92,93)(H2,64,66,67)/t35-,41-,42-,43-,44-,45-,46-,53-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O NIOOKOZDQBFIDW-GUCVFSKISA-N . PDC_01495 "YIYGSFK - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate2" Investigative . 1128.258 . C57H69N13O12 397.33 1127.518865 0.4918 82 13 17 30 "InChI=1S/C57H69N13O12/c1-3-33(2)48(68-54(78)42(28-36-19-23-39(73)24-20-36)63-46(75)30-70-51-47(50(59)61-32-62-51)49(69-70)37-14-8-5-9-15-37)56(80)67-41(27-35-17-21-38(72)22-18-35)52(76)60-29-45(74)64-44(31-71)55(79)66-43(26-34-12-6-4-7-13-34)53(77)65-40(57(81)82)16-10-11-25-58/h4-9,12-15,17-24,32-33,40-44,48,71-73H,3,10-11,16,25-31,58H2,1-2H3,(H,60,76)(H,63,75)(H,64,74)(H,65,77)(H,66,79)(H,67,80)(H,68,78)(H,81,82)(H2,59,61,62)/t33-,40-,41-,42-,43-,44-,48-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Cn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O XSNKLJWPMVACKL-GJJZWHBLSA-N . PDC_01496 "CIYKYY - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate 1" Investigative . 1041.202 . C50H64N12O11S 368.23 1040.453822 0.9127 74 13 17 27 "InChI=1S/C50H64N12O11S/c1-4-27(2)41(61-48(70)40(25-74)60-44(66)28(3)62-43-35(24-55-62)42(52)53-26-54-43)49(71)58-38(22-30-10-16-33(64)17-11-30)46(68)56-36(7-5-6-20-51)45(67)57-37(21-29-8-14-32(63)15-9-29)47(69)59-39(50(72)73)23-31-12-18-34(65)19-13-31/h8-19,24,26-28,36-41,63-65,74H,4-7,20-23,25,51H2,1-3H3,(H,56,68)(H,57,67)(H,58,71)(H,59,69)(H,60,66)(H,61,70)(H,72,73)(H2,52,53,54)/t27-,28?,36-,37-,38-,39-,40-,41-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)C(C)n1ncc2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O CCC(C)C(NC(=O)C(CS)NC(=O)C(C)n1ncc2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O GNDFJACNWPNRJI-WQKDZVDWSA-N . PDC_01497 "CIYKYY - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate 2" Investigative . 1179.371 . C61H70N12O11S 368.23 1178.500772 3.6806 85 13 17 29 "InChI=1S/C61H70N12O11S/c1-3-35(2)51(71-59(81)49(33-85)70-55(77)41-20-12-39(13-21-41)32-73-54-50(53(63)64-34-65-54)52(72-73)40-9-5-4-6-10-40)60(82)68-47(30-37-16-24-43(75)25-17-37)57(79)66-45(11-7-8-28-62)56(78)67-46(29-36-14-22-42(74)23-15-36)58(80)69-48(61(83)84)31-38-18-26-44(76)27-19-38/h4-6,9-10,12-27,34-35,45-49,51,74-76,85H,3,7-8,11,28-33,62H2,1-2H3,(H,66,79)(H,67,78)(H,68,82)(H,69,80)(H,70,77)(H,71,81)(H,83,84)(H2,63,64,65)/t35-,45-,46-,47-,48-,49-,51-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)c1ccc(Cn2nc(-c3ccccc3)c3c(N)ncnc32)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O CCC(C)C(NC(=O)C(CS)NC(=O)c1ccc(Cn2nc(-c3ccccc3)c3c(N)ncnc32)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O RPIBHGPPCWDHHF-OUKCGTTFSA-N . PDC_01498 "CYKYY - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate" Investigative . 1018.167 . C51H59N11O10S 339.13 1017.416708 2.268 73 12 16 26 "InChI=1S/C51H59N11O10S/c52-23-5-4-9-37(47(67)58-39(26-31-13-19-35(64)20-14-31)49(69)60-40(51(71)72)27-32-15-21-36(65)22-16-32)57-48(68)38(25-30-11-17-34(63)18-12-30)59-50(70)41(28-73)56-42(66)10-6-24-62-46-43(45(53)54-29-55-46)44(61-62)33-7-2-1-3-8-33/h1-3,7-8,11-22,29,37-41,63-65,73H,4-6,9-10,23-28,52H2,(H,56,66)(H,57,68)(H,58,67)(H,59,70)(H,60,69)(H,71,72)(H2,53,54,55)/t37-,38-,39-,40-,41-/m0/s1" NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)CCCn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)CCCn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O POVOBVYEPRXZHY-LSLOANPCSA-N . PDC_01499 "IYKYY - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate" Investigative . 1028.181 . C54H65N11O10 339.13 1027.491587 3.3843 75 11 15 27 "InChI=1S/C54H65N11O10/c1-3-32(2)46(63-44(69)13-9-27-65-49-45(48(56)57-31-58-49)47(64-65)36-10-5-4-6-11-36)53(73)61-42(29-34-16-22-38(67)23-17-34)51(71)59-40(12-7-8-26-55)50(70)60-41(28-33-14-20-37(66)21-15-33)52(72)62-43(54(74)75)30-35-18-24-39(68)25-19-35/h4-6,10-11,14-25,31-32,40-43,46,66-68H,3,7-9,12-13,26-30,55H2,1-2H3,(H,59,71)(H,60,70)(H,61,73)(H,62,72)(H,63,69)(H,74,75)(H2,56,57,58)/t32-,40-,41-,42-,43-,46-/m0/s1" CC[C@H](C)[C@H](NC(=O)CCCn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O CCC(C)C(NC(=O)CCCn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O VPNLXILZPFXRGG-DIAOGPSZSA-N . PDC_01500 "CIYKYY - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate 3" Investigative . 1131.327 . C57H70N12O11S 368.23 1130.500772 2.9698 81 13 17 29 "InChI=1S/C57H70N12O11S/c1-4-32(2)48(67-55(77)45(30-81)62-46(73)26-33(3)69-51-47(50(59)60-31-61-51)49(68-69)37-10-6-5-7-11-37)56(78)65-43(28-35-15-21-39(71)22-16-35)53(75)63-41(12-8-9-25-58)52(74)64-42(27-34-13-19-38(70)20-14-34)54(76)66-44(57(79)80)29-36-17-23-40(72)24-18-36/h5-7,10-11,13-24,31-33,41-45,48,70-72,81H,4,8-9,12,25-30,58H2,1-3H3,(H,62,73)(H,63,75)(H,64,74)(H,65,78)(H,66,76)(H,67,77)(H,79,80)(H2,59,60,61)/t32-,33?,41-,42-,43-,44-,45-,48-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)n1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O CCC(C)C(NC(=O)C(CS)NC(=O)CC(C)n1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O MHPZATCQAOAGSV-GZUZNSQZSA-N . PDC_01501 "CIYKYY - 4-amino-α-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid conjugate 4" Investigative . 1131.327 . C57H70N12O11S 368.23 1130.500772 2.7989 81 13 17 30 "InChI=1S/C57H70N12O11S/c1-3-33(2)48(67-55(77)45(31-81)62-46(73)13-9-27-69-51-47(50(59)60-32-61-51)49(68-69)37-10-5-4-6-11-37)56(78)65-43(29-35-16-22-39(71)23-17-35)53(75)63-41(12-7-8-26-58)52(74)64-42(28-34-14-20-38(70)21-15-34)54(76)66-44(57(79)80)30-36-18-24-40(72)25-19-36/h4-6,10-11,14-25,32-33,41-45,48,70-72,81H,3,7-9,12-13,26-31,58H2,1-2H3,(H,62,73)(H,63,75)(H,64,74)(H,65,78)(H,66,76)(H,67,77)(H,79,80)(H2,59,60,61)/t33-,41-,42-,43-,44-,45-,48-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CCCn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O CCC(C)C(NC(=O)C(CS)NC(=O)CCCn1nc(-c2ccccc2)c2c(N)ncnc21)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O QNIQMWVKJUSIAU-CNSCEAOISA-N . PDC_01502 Tetrapeptide 38 - Tert-Butyldiphenylsilyl chloride conjugate 1 Investigative . 790.947 . C39H50N6O10Si 234.38 790.3357683 -0.29178 56 7 11 17 "InChI=1S/C39H50N6O10Si/c1-24-35(50)28(22-46)25(19-40-24)20-41-33(48)18-30(36(51)42-21-34(49)54-5)44-38(53)31(45-37(52)29-16-17-32(47)43-29)23-55-56(39(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,19,29-31,46,50H,16-18,20-23H2,1-5H3,(H,41,48)(H,42,51)(H,43,47)(H,44,53)(H,45,52)/t29-,30-,31-/m0/s1" COC(=O)CNC(=O)[C@H](CC(=O)NCc1cnc(C)c(O)c1CO)NC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1 COC(=O)CNC(=O)C(CC(=O)NCc1cnc(C)c(O)c1CO)NC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C1CCC(=O)N1 IMVIYHSEAOJCDX-CHQNGUEUSA-N . PDC_01503 Tripeptide 79 - Tert-Butyldiphenylsilyl chloride conjugate Investigative . 763.921 . C38H49N5O10Si 214.51 763.3248693 0.21852 54 6 11 17 "InChI=1S/C38H49N5O10Si/c1-24-34(47)28(20-44)25(18-39-24)21-52-23-33(46)40-19-30(37(50)51-5)42-36(49)31(43-35(48)29-16-17-32(45)41-29)22-53-54(38(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,18,29-31,44,47H,16-17,19-23H2,1-5H3,(H,40,46)(H,41,45)(H,42,49)(H,43,48)/t29-,30-,31-/m0/s1" COC(=O)[C@H](CNC(=O)COCc1cnc(C)c(O)c1CO)NC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1 COC(=O)C(CNC(=O)COCc1cnc(C)c(O)c1CO)NC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C1CCC(=O)N1 WYFUMSHZVVBXHU-CHQNGUEUSA-N . PDC_01504 Tetrapeptide 38 - Tert-Butyldiphenylsilyl chloride conjugate 2 Investigative . 842.709 . C32H43N8O17P 376.23 842.2483785 -4.31616 58 11 17 19 "InChI=1S/C32H43N8O17P/c1-14-10-40(32(52)39-28(14)48)25-6-21(42)22(57-25)13-56-58(53,54)55-12-20(38-30(50)18-3-4-23(43)36-18)31(51)37-19(29(49)35-9-26(45)46)5-24(44)34-8-16-7-33-15(2)27(47)17(16)11-41/h7,10,18-22,25,41-42,47H,3-6,8-9,11-13H2,1-2H3,(H,34,44)(H,35,49)(H,36,43)(H,37,51)(H,38,50)(H,45,46)(H,53,54)(H,39,48,52)/t18-,19-,20-,21-,22+,25+/m0/s1" Cc1ncc(CNC(=O)C[C@H](NC(=O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)NC(=O)[C@@H]2CCC(=O)N2)C(=O)NCC(=O)O)c(CO)c1O Cc1ncc(CNC(=O)CC(NC(=O)C(COP(=O)(O)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O)NC(=O)C2CCC(=O)N2)C(=O)NCC(=O)O)c(CO)c1O CUJRQGFYGBOFEC-ZNBTZLMLSA-N . PDC_01505 Tetrapeptide 38 - 3-O-Acetylthymidine conjugate Investigative . 1035.911 . C42H54N9O20P 396.23 1035.322272 -1.92848 72 6 23 25 "InChI=1S/C42H54N9O20P/c1-21-17-51(42(62)50-38(21)58)35-13-31(69-24(4)53)32(71-35)20-68-72(63,66-11-7-10-43)67-19-30(49-40(60)28-8-9-33(55)47-28)41(61)48-29(39(59)46-16-36(57)64-6)12-34(56)45-15-26-14-44-22(2)37(70-25(5)54)27(26)18-65-23(3)52/h14,17,28-32,35H,7-9,11-13,15-16,18-20H2,1-6H3,(H,45,56)(H,46,59)(H,47,55)(H,48,61)(H,49,60)(H,50,58,62)/t28-,29-,30-,31-,32+,35+,72?/m0/s1" COC(=O)CNC(=O)[C@H](CC(=O)NCc1cnc(C)c(OC(C)=O)c1COC(C)=O)NC(=O)[C@H](COP(=O)(OCCC#N)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)NC(=O)[C@@H]1CCC(=O)N1 COC(=O)CNC(=O)C(CC(=O)NCc1cnc(C)c(OC(C)=O)c1COC(C)=O)NC(=O)C(COP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(C)=O)NC(=O)C1CCC(=O)N1 AIRUWSPOMIBLSC-GAIZFPJUSA-N . PDC_01506 Tetrapeptide 38 - Tert-Butyldiphenylsilyl chloride conjugate 3 Investigative . 831.012 . C42H54N6O10Si 212.38 830.3670685 1.15542 59 5 11 16 "InChI=1S/C42H54N6O10Si/c1-26-37-30(24-56-42(5,6)58-37)27(21-43-26)22-44-35(50)20-32(38(52)45-23-36(51)55-7)47-40(54)33(48-39(53)31-18-19-34(49)46-31)25-57-59(41(2,3)4,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,21,31-33H,18-20,22-25H2,1-7H3,(H,44,50)(H,45,52)(H,46,49)(H,47,54)(H,48,53)/t31-,32-,33-/m0/s1" COC(=O)CNC(=O)[C@H](CC(=O)NCc1cnc(C)c2c1COC(C)(C)O2)NC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1 COC(=O)CNC(=O)C(CC(=O)NCc1cnc(C)c2c1COC(C)(C)O2)NC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C1CCC(=O)N1 MRFJKGZMMVRPMP-ZDCRTTOTSA-N . PDC_01507 "Tripeptide 80 - 2,2,8-Trimethyl-4H-1,3-dioxino[4,5-c]pyridine-5-methanol conjugate" Investigative . 494.545 . C23H34N4O8 154.18 494.237664 1.22392 35 3 9 8 "InChI=1S/C23H34N4O8/c1-13-19-15(12-33-23(5,6)34-19)14(9-24-13)10-25-17(28)8-16(20(30)26-11-18(29)32-7)27-21(31)35-22(2,3)4/h9,16H,8,10-12H2,1-7H3,(H,25,28)(H,26,30)(H,27,31)/t16-/m0/s1" COC(=O)CNC(=O)[C@H](CC(=O)NCc1cnc(C)c2c1COC(C)(C)O2)NC(=O)OC(C)(C)C COC(=O)CNC(=O)C(CC(=O)NCc1cnc(C)c2c1COC(C)(C)O2)NC(=O)OC(C)(C)C DUSQNGRSCMXAQT-INIZCTEOSA-N . PDC_01508 Tripeptide 79 - 3-O-Acetylthymidine conjugate Investigative . 815.683 . C31H42N7O17P 356.36 815.2374795 -3.80586 56 10 17 19 "InChI=1S/C31H42N7O17P/c1-14-8-38(31(49)37-27(14)44)25-5-21(40)22(55-25)12-54-56(50,51)53-11-20(36-28(45)18-3-4-23(41)34-18)29(46)35-19(30(47)48)7-33-24(42)13-52-10-16-6-32-15(2)26(43)17(16)9-39/h6,8,18-22,25,39-40,43H,3-5,7,9-13H2,1-2H3,(H,33,42)(H,34,41)(H,35,46)(H,36,45)(H,47,48)(H,50,51)(H,37,44,49)/t18-,19-,20-,21-,22+,25+/m0/s1" Cc1ncc(COCC(=O)NC[C@H](NC(=O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)NC(=O)[C@@H]2CCC(=O)N2)C(=O)O)c(CO)c1O Cc1ncc(COCC(=O)NCC(NC(=O)C(COP(=O)(O)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O)NC(=O)C2CCC(=O)N2)C(=O)O)c(CO)c1O HUJGGESDIBTSRP-ZNBTZLMLSA-N . PDC_01509 Tetrapeptide 27 - Estradiol-3-carboxymethyl ether conjugate 1 Investigative . 1061.203 . C56H68N8O13 298.74 1060.490584 4.03257 77 8 14 26 "InChI=1S/C56H68N8O13/c1-56-26-25-42-41-22-20-40(28-39(41)19-21-43(42)44(56)23-24-48(56)65)75-35-50(67)60-45(18-11-27-58-55(57)63-64(72)73)52(69)59-30-49(66)61-46(29-51(68)76-32-37-14-7-3-8-15-37)53(70)62-47(34-74-31-36-12-5-2-6-13-36)54(71)77-33-38-16-9-4-10-17-38/h2-10,12-17,20,22,28,42-48,65H,11,18-19,21,23-27,29-35H2,1H3,(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H3,57,58,63)/t42-,43-,44+,45+,46+,47+,48+,56+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](COCc5ccccc5)C(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(COCc5ccccc5)C(=O)OCc5ccccc5)cc4CCC3C1CCC2O ZQBUBPKKRQTKEM-FRCGWLJJSA-N . PDC_01510 Tetrapeptide 28 - Estradiol-3-carboxymethyl ether conjugate 1 Investigative . 803.914 . C41H53N7O10 279.2 803.3853909 1.12647 58 9 9 19 "InChI=1S/C41H53N7O10/c1-41-16-15-27-26-12-10-25(19-24(26)9-11-28(27)29(41)13-14-33(41)49)58-22-35(51)46-30(8-5-17-44-40(42)43)37(54)45-21-34(50)47-31(20-36(52)53)38(55)48-32(39(56)57)18-23-6-3-2-4-7-23/h2-4,6-7,10,12,19,27-32H,5,8-9,11,13-18,20-22H2,1H3,(H,45,54)(H,46,51)(H,47,50)(H,48,55)(H,52,53)(H,56,57)(H4,42,43,44)/t27-,28-,29+,30+,31+,32+,41+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(=O)O)cc4CCC3C1CCC2=O QKPHDZJMJRICNH-YISOEFBASA-N . PDC_01511 Tetrapeptide 26 - Estradiol-3-carboxymethyl ether conjugate 1 Investigative . 755.87 . C37H53N7O10 279.2 755.3853909 0.53977 54 9 9 18 "InChI=1S/C37H53N7O10/c1-19(2)32(35(52)53)44-34(51)27(16-31(48)49)43-29(46)17-41-33(50)26(5-4-14-40-36(38)39)42-30(47)18-54-21-7-9-22-20(15-21)6-8-24-23(22)12-13-37(3)25(24)10-11-28(37)45/h7,9,15,19,23-27,32H,4-6,8,10-14,16-18H2,1-3H3,(H,41,50)(H,42,47)(H,43,46)(H,44,51)(H,48,49)(H,52,53)(H4,38,39,40)/t23-,24-,25+,26+,27+,32+,37+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12)C(=O)O ICYZSZLQLCHSNW-GZRYCKQCSA-N . PDC_01512 Tetrapeptide 27 - Estradiol-3-carboxymethyl ether conjugate 2 Investigative . 743.815 . C35H49N7O11 299.43 743.3490054 -1.12393 53 10 10 18 "InChI=1S/C35H49N7O11/c1-35-11-10-21-20-7-5-19(13-18(20)4-6-22(21)23(35)8-9-27(35)44)53-17-29(46)40-24(3-2-12-38-34(36)37)31(49)39-15-28(45)41-25(14-30(47)48)32(50)42-26(16-43)33(51)52/h5,7,13,21-26,43H,2-4,6,8-12,14-17H2,1H3,(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)(H,51,52)(H4,36,37,38)/t21-,22-,23+,24+,25+,26+,35+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)cc4CCC3C1CCC2=O WEXFBNZRZCBVJV-PPXSHVBFSA-N . PDC_01513 Tetrapeptide 27 - Estradiol-3-carboxymethyl ether conjugate 3 Investigative . 1059.187 . C56H66N8O13 295.58 1058.474934 4.24077 77 7 14 26 "InChI=1S/C56H66N8O13/c1-56-26-25-42-41-22-20-40(28-39(41)19-21-43(42)44(56)23-24-48(56)65)75-35-50(67)60-45(18-11-27-58-55(57)63-64(72)73)52(69)59-30-49(66)61-46(29-51(68)76-32-37-14-7-3-8-15-37)53(70)62-47(34-74-31-36-12-5-2-6-13-36)54(71)77-33-38-16-9-4-10-17-38/h2-10,12-17,20,22,28,42-47H,11,18-19,21,23-27,29-35H2,1H3,(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H3,57,58,63)/t42-,43-,44+,45+,46+,47+,56+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc5ccccc5)C(=O)N[C@@H](COCc5ccccc5)C(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N[N+](=O)[O-])C(=O)NCC(=O)NC(CC(=O)OCc5ccccc5)C(=O)NC(COCc5ccccc5)C(=O)OCc5ccccc5)cc4CCC3C1CCC2=O JRVLHGFXXLXZAV-QXKALADPSA-N . PDC_01514 Tetrapeptide 26 - Estradiol-3-carboxymethyl ether conjugate 2 Investigative . 757.886 . C37H55N7O10 282.36 757.401041 0.33157 54 10 9 18 "InChI=1S/C37H55N7O10/c1-19(2)32(35(52)53)44-34(51)27(16-31(48)49)43-29(46)17-41-33(50)26(5-4-14-40-36(38)39)42-30(47)18-54-21-7-9-22-20(15-21)6-8-24-23(22)12-13-37(3)25(24)10-11-28(37)45/h7,9,15,19,23-28,32,45H,4-6,8,10-14,16-18H2,1-3H3,(H,41,50)(H,42,47)(H,43,46)(H,44,51)(H,48,49)(H,52,53)(H4,38,39,40)/t23-,24-,25+,26+,27+,28+,32+,37+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12)C(=O)O ZISOEAVJEHQZSO-VUIWUGGPSA-N . PDC_01515 Tetrapeptide 27 - Estradiol-3-carboxymethyl ether conjugate 4 Investigative . 745.831 . C35H51N7O11 302.59 745.3646555 -1.33213 53 11 10 18 "InChI=1S/C35H51N7O11/c1-35-11-10-21-20-7-5-19(13-18(20)4-6-22(21)23(35)8-9-27(35)44)53-17-29(46)40-24(3-2-12-38-34(36)37)31(49)39-15-28(45)41-25(14-30(47)48)32(50)42-26(16-43)33(51)52/h5,7,13,21-27,43-44H,2-4,6,8-12,14-17H2,1H3,(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)(H,51,52)(H4,36,37,38)/t21-,22-,23+,24+,25+,26+,27+,35+/m1/s1" C[C@]12CC[C@@H]3c4ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O CC12CCC3c4ccc(OCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)cc4CCC3C1CCC2O ZUCVCNGDXQNYFU-MPSIUXPZSA-N . PDC_01516 Tetrapeptide 28 - Estradiol-3-carboxymethyl ether conjugate 2 Investigative . 847.967 . C43H57N7O11 299.43 847.4116056 1.57617 61 10 10 20 "InChI=1S/C43H57N7O11/c1-43-18-17-28-27-12-10-26(51)21-25(27)9-11-29(28)30(43)13-14-34(43)61-38(56)16-15-35(52)48-31(8-5-19-46-42(44)45)39(57)47-23-36(53)49-32(22-37(54)55)40(58)50-33(41(59)60)20-24-6-3-2-4-7-24/h2-4,6-7,10,12,21,28-34,51H,5,8-9,11,13-20,22-23H2,1H3,(H,47,57)(H,48,52)(H,49,53)(H,50,58)(H,54,55)(H,59,60)(H4,44,45,46)/t28-,29-,30+,31+,32+,33+,34+,43+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O CSHMIFTUBGDSKP-UZSAAMCRSA-N . PDC_01517 Tetrapeptide 26 - Estradiol hemisuccinate conjugate Investigative . 799.923 . C39H57N7O11 299.43 799.4116056 0.98947 57 10 10 19 "InChI=1S/C39H57N7O11/c1-20(2)34(37(55)56)46-36(54)28(18-32(50)51)45-31(49)19-43-35(53)27(5-4-16-42-38(40)41)44-30(48)12-13-33(52)57-29-11-10-26-25-8-6-21-17-22(47)7-9-23(21)24(25)14-15-39(26,29)3/h7,9,17,20,24-29,34,47H,4-6,8,10-16,18-19H2,1-3H3,(H,43,53)(H,44,48)(H,45,49)(H,46,54)(H,50,51)(H,55,56)(H4,40,41,42)/t24-,25-,26+,27+,28+,29+,34+,39+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C)C(=O)O UQTMAMJMLIXIBE-QXFJFRFOSA-N . PDC_01518 Tetrapeptide 27 - Estradiol hemisuccinate conjugate Investigative . 787.868 . C37H53N7O12 319.66 787.3752201 -0.67423 56 11 11 19 "InChI=1S/C37H53N7O12/c1-37-13-12-22-21-7-5-20(46)15-19(21)4-6-23(22)24(37)8-9-28(37)56-32(51)11-10-29(47)42-25(3-2-14-40-36(38)39)33(52)41-17-30(48)43-26(16-31(49)50)34(53)44-27(18-45)35(54)55/h5,7,15,22-28,45-46H,2-4,6,8-14,16-18H2,1H3,(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,49,50)(H,54,55)(H4,38,39,40)/t22-,23-,24+,25+,26+,27+,28+,37+/m1/s1" C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O CYWGVFGZHRHZFS-UKUCXORNSA-N . PDC_01519 "FDFLPENE - O-(N-acetyl-4,7,8,9-tetra-O-acetyl-1-methyl-α-neuraminosyl)-(23)-O-2,4-di-O-acetyl-6-O-(phenylmethyl)-β-D-galactopyranosyl-(14)-O-[6-deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl-(13)]-2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-β-D-glucopyranosylamine conjugate" Investigative . 2153.199 . C90H137N13O45S 908.05 2151.85522 -12.3051 149 28 41 62 "InChI=1S/C90H137N13O45S/c1-42(2)32-55(101-81(128)52(34-46-10-7-6-8-11-46)99-83(130)54(36-65(117)118)98-79(126)49(91)33-47-13-15-48(16-14-47)41-149(135,136)137)86(132)103-23-9-12-56(103)84(131)97-51(18-20-64(115)116)80(127)100-53(82(129)96-50(78(92)125)17-19-63(113)114)35-62(112)93-22-25-139-27-29-141-31-30-140-28-26-138-24-21-61(111)102-85-67(95-45(5)108)76(146-87-72(123)71(122)68(119)43(3)142-87)74(60(40-106)143-85)145-88-73(124)77(70(121)59(39-105)144-88)148-90(89(133)134)37-57(109)66(94-44(4)107)75(147-90)69(120)58(110)38-104/h6-8,10-11,13-16,42-43,49-60,66-77,85,87-88,104-106,109-110,119-124H,9,12,17-41,91H2,1-5H3,(H2,92,125)(H,93,112)(H,94,107)(H,95,108)(H,96,129)(H,97,131)(H,98,126)(H,99,130)(H,100,127)(H,101,128)(H,102,111)(H,113,114)(H,115,116)(H,117,118)(H,133,134)(H,135,136,137)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,66+,67+,68+,69+,70-,71+,72-,73+,74+,75+,76+,77-,85+,87-,88-,90-/m0/s1" CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1NC(=O)CCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(CS(=O)(=O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(NC(=O)CCOCCOCCOCCOCCNC(=O)CC(NC(=O)C(CCC(=O)O)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc4ccc(CS(=O)(=O)O)cc4)C(=O)NC(CCC(=O)O)C(N)=O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO NVFOKWBEOFKNMF-VHAFNYHFSA-N . PDC_01520 "FDFLPENE - O-(N-acetyl-4,7,8,9-tetra-O-acetyl-1-methyl-α-neuraminosyl)-(23)-O-2,4-di-O-acetyl-6-O-(phenylmethyl)-β-D-galactopyranosyl-(14)-O-[6-deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl-(13)]-2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-β-D-glucopyranosylamine conjugate" Investigative . 3362.691 . C174H209N13O53S 857.78 3360.37794 10.887 241 13 52 92 "InChI=1S/C174H209N13O53S/c1-106(2)87-138(184-163(203)134(88-116-45-22-13-23-46-116)181-166(206)137(91-148(200)224-97-122-55-32-18-33-56-122)183-164(204)135(89-117-68-70-126(71-69-117)105-241(211,212)213)185-173(210)228-101-131-129-65-42-40-63-127(129)128-64-41-43-66-130(128)131)169(208)187-78-44-67-139(187)167(207)180-133(73-75-147(199)223-96-121-53-30-17-31-54-121)162(202)182-136(165(205)179-132(161(175)201)72-74-146(198)222-95-120-51-28-16-29-52-120)90-145(197)176-77-80-216-82-84-218-86-85-217-83-81-215-79-76-144(196)186-168-150(178-109(5)189)155(238-170-159(227-100-125-61-38-21-39-62-125)157(226-99-124-59-36-20-37-60-124)151(107(3)229-170)225-98-123-57-34-19-35-58-123)152(141(235-168)102-219-93-118-47-24-14-25-48-118)237-171-160(234-115(11)195)158(154(233-114(10)194)142(236-171)103-220-94-119-49-26-15-27-50-119)240-174(172(209)214-12)92-140(230-111(7)191)149(177-108(4)188)156(239-174)153(232-113(9)193)143(231-112(8)192)104-221-110(6)190/h13-43,45-66,68-71,106-107,131-143,149-160,168,170-171H,44,67,72-105H2,1-12H3,(H2,175,201)(H,176,197)(H,177,188)(H,178,189)(H,179,205)(H,180,207)(H,181,206)(H,182,202)(H,183,204)(H,184,203)(H,185,210)(H,186,196)(H,211,212,213)/t107-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141+,142+,143+,149+,150+,151+,152+,153+,154-,155+,156+,157+,158-,159-,160+,168+,170-,171-,174-/m0/s1" COC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)[C@@H](NC(C)=O)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@H](CCC(=O)OCc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)OCc4ccccc4)NC(=O)[C@H](Cc4ccc(CS(=O)(=O)O)cc4)NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)N[C@@H](CCC(=O)OCc4ccccc4)C(N)=O)O[C@@H]3COCc3ccccc3)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 COC(=O)C1(OC2C(OC(C)=O)C(COCc3ccccc3)OC(OC3C(COCc4ccccc4)OC(NC(=O)CCOCCOCCOCCOCCNC(=O)CC(NC(=O)C(CCC(=O)OCc4ccccc4)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(=O)OCc4ccccc4)NC(=O)C(Cc4ccc(CS(=O)(=O)O)cc4)NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)NC(CCC(=O)OCc4ccccc4)C(N)=O)C(NC(C)=O)C3OC3OC(C)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2OC(C)=O)CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1 TZXFUOXUCRJLHD-WMNHOTKXSA-N . PDC_01521 "FLPENE - O-(N-acetyl-4,7,8,9-tetra-O-acetyl-1-methyl-α-neuraminosyl)-(23)-O-2,4-di-O-acetyl-6-O-(phenylmethyl)-β-D-galactopyranosyl-(14)-O-[6-deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl-(13)]-2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-β-D-glucopyranosylamine conjugate" Investigative . 2916.21 . C153H187N11O46 718.91 2914.263168 10.1534 210 10 46 80 "InChI=1S/C153H187N11O46/c1-93(2)78-120(161-144(179)118(79-103-42-21-13-22-43-103)162-152(184)198-89-115-113-60-39-37-58-111(113)112-59-38-40-61-114(112)115)148(182)164-69-41-62-121(164)146(181)159-117(64-66-129(176)194-85-107-50-29-17-30-51-107)143(178)160-119(145(180)158-116(142(154)177)63-65-128(175)193-84-106-48-27-16-28-49-106)80-127(174)155-68-71-187-73-75-189-77-76-188-74-72-186-70-67-126(173)163-147-131(157-96(5)166)136(208-149-140(197-88-110-56-35-20-36-57-110)138(196-87-109-54-33-19-34-55-109)132(94(3)199-149)195-86-108-52-31-18-32-53-108)133(123(205-147)90-190-82-104-44-23-14-24-45-104)207-150-141(204-102(11)172)139(135(203-101(10)171)124(206-150)91-191-83-105-46-25-15-26-47-105)210-153(151(183)185-12)81-122(200-98(7)168)130(156-95(4)165)137(209-153)134(202-100(9)170)125(201-99(8)169)92-192-97(6)167/h13-40,42-61,93-94,115-125,130-141,147,149-150H,41,62-92H2,1-12H3,(H2,154,177)(H,155,174)(H,156,165)(H,157,166)(H,158,180)(H,159,181)(H,160,178)(H,161,179)(H,162,184)(H,163,173)/t94-,116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,130+,131+,132+,133+,134+,135-,136+,137+,138+,139-,140-,141+,147+,149-,150-,153-/m0/s1" COC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)[C@@H](NC(C)=O)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@H](CCC(=O)OCc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)N[C@@H](CCC(=O)OCc4ccccc4)C(N)=O)O[C@@H]3COCc3ccccc3)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 COC(=O)C1(OC2C(OC(C)=O)C(COCc3ccccc3)OC(OC3C(COCc4ccccc4)OC(NC(=O)CCOCCOCCOCCOCCNC(=O)CC(NC(=O)C(CCC(=O)OCc4ccccc4)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(Cc4ccccc4)NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)NC(CCC(=O)OCc4ccccc4)C(N)=O)C(NC(C)=O)C3OC3OC(C)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2OC(C)=O)CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1 BFUUPFIRHYCIDD-LXVOBZHKSA-N . PDC_01522 Tetrapeptide 39 - 6-[[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]amino]hexanoic acid conjugate 1 Investigative . 1518.803 . C79H99N13O16S 361.2 1517.705345 6.9756 109 8 21 45 "InChI=1S/C79H99N13O16S/c1-53(2)73(78(99)86-70-49-67(79(100)106-8)92(89-70)51-57-34-38-59(105-7)39-35-57)87-74(95)62(28-17-19-40-80-71(93)31-16-11-18-41-81-109(101,102)68-30-21-26-60-61(68)27-20-29-65(60)90(3)4)82-75(96)63(46-54-22-12-9-13-23-54)83-76(97)64(47-55-24-14-10-15-25-55)84-77(98)66-48-69(85-72(94)52-108-45-44-107-43-42-103-5)88-91(66)50-56-32-36-58(104-6)37-33-56/h9-10,12-15,20-27,29-30,32-39,48-49,53,62-64,73,81H,11,16-19,28,31,40-47,50-52H2,1-8H3,(H,80,93)(H,82,96)(H,83,97)(H,84,98)(H,87,95)(H,85,88,94)(H,86,89,99)/t62-,63-,64-,73-/m0/s1" COCCOCCOCC(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)CCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)N[C@H](C(=O)Nc2cc(C(=O)OC)n(Cc3ccc(OC)cc3)n2)C(C)C)n(Cc2ccc(OC)cc2)n1 COCCOCCOCC(=O)Nc1cc(C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCNC(=O)CCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)NC(C(=O)Nc2cc(C(=O)OC)n(Cc3ccc(OC)cc3)n2)C(C)C)n(Cc2ccc(OC)cc2)n1 MKYXDEOUMDTDJY-ODQUALRMSA-N . PDC_01523 "Tetrapeptide 39 - 1H-Pyrazole-5-carboxylic acid, 3-amino-1-[(4-methoxyphenyl)methyl]-methyl ester conjugate 1" Investigative . 1272.468 . C66H85N11O15 321.02 1271.622661 5.626 92 7 19 36 "InChI=1S/C66H85N11O15/c1-43(2)58(63(83)72-56-39-54(64(84)89-9)77(75-56)41-47-25-29-49(88-8)30-26-47)73-59(79)50(22-16-17-31-67-65(85)92-66(3,4)5)68-60(80)51(36-44-18-12-10-13-19-44)69-61(81)52(37-45-20-14-11-15-21-45)70-62(82)53-38-55(71-57(78)42-91-35-34-90-33-32-86-6)74-76(53)40-46-23-27-48(87-7)28-24-46/h10-15,18-21,23-30,38-39,43,50-52,58H,16-17,22,31-37,40-42H2,1-9H3,(H,67,85)(H,68,80)(H,69,81)(H,70,82)(H,73,79)(H,71,74,78)(H,72,75,83)/t50-,51-,52-,58-/m0/s1" COCCOCCOCC(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc2cc(C(=O)OC)n(Cc3ccc(OC)cc3)n2)C(C)C)n(Cc2ccc(OC)cc2)n1 COCCOCCOCC(=O)Nc1cc(C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)Nc2cc(C(=O)OC)n(Cc3ccc(OC)cc3)n2)C(C)C)n(Cc2ccc(OC)cc2)n1 PZJONNUAEYLXHT-XKSSWAGWSA-N . PDC_01524 "Tetrapeptide 39 - 1H-Pyrazole-5-carboxylic acid, 3-amino-1-[(4-methoxyphenyl)methyl]-methyl ester conjugate 2" Investigative . 883.06 . C47H62N8O9 234.1 882.4639756 4.2832 64 6 12 22 "InChI=1S/C47H62N8O9/c1-30(2)40(44(59)52-39-28-38(45(60)63-7)55(54-39)29-33-21-23-34(62-6)24-22-33)53-42(57)36(20-14-15-25-49-46(61)64-47(3,4)5)50-43(58)37(27-32-18-12-9-13-19-32)51-41(56)35(48)26-31-16-10-8-11-17-31/h8-13,16-19,21-24,28,30,35-37,40H,14-15,20,25-27,29,48H2,1-7H3,(H,49,61)(H,50,58)(H,51,56)(H,53,57)(H,52,54,59)/t35-,36-,37-,40-/m0/s1" COC(=O)c1cc(NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)nn1Cc1ccc(OC)cc1 COC(=O)c1cc(NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)C(C)C)nn1Cc1ccc(OC)cc1 WLHKHFTYHKVHDH-HKSLQXHYSA-N . PDC_01525 "Tetrapeptide 39 - 1H-Pyrazole-5-carboxylic acid, 3-amino-1-[(4-methoxyphenyl)methyl]-methyl ester conjugate 3" Investigative . 1017.194 . C55H68N8O11 246.41 1016.500755 6.2509 74 6 13 25 "InChI=1S/C55H68N8O11/c1-36(2)47(51(67)60-46-33-45(52(68)72-7)63(62-46)34-39-26-28-41(71-6)29-27-39)61-48(64)42(25-17-18-30-56-53(69)74-55(3,4)5)57-49(65)43(31-37-19-11-8-12-20-37)58-50(66)44(32-38-21-13-9-14-22-38)59-54(70)73-35-40-23-15-10-16-24-40/h8-16,19-24,26-29,33,36,42-44,47H,17-18,25,30-32,34-35H2,1-7H3,(H,56,69)(H,57,65)(H,58,66)(H,59,70)(H,61,64)(H,60,62,67)/t42-,43-,44-,47-/m0/s1" COC(=O)c1cc(NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(C)C)nn1Cc1ccc(OC)cc1 COC(=O)c1cc(NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(C)C)nn1Cc1ccc(OC)cc1 CIEIDZWAUGENMB-KDWUQQBYSA-N . PDC_01526 "Tripeptide 81 - 1H-Pyrazole-5-carboxylic acid, 3-amino-1-[(4-methoxyphenyl)methyl]-methyl ester conjugate 1" Investigative . 735.883 . C38H53N7O8 205 735.3955617 3.5557 53 5 11 18 "InChI=1S/C38H53N7O8/c1-24(2)32(35(48)42-31-22-30(36(49)52-7)45(44-31)23-26-16-18-27(51-6)19-17-26)43-34(47)29(15-11-12-20-40-37(50)53-38(3,4)5)41-33(46)28(39)21-25-13-9-8-10-14-25/h8-10,13-14,16-19,22,24,28-29,32H,11-12,15,20-21,23,39H2,1-7H3,(H,40,50)(H,41,46)(H,43,47)(H,42,44,48)/t28-,29-,32-/m0/s1" COC(=O)c1cc(NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)nn1Cc1ccc(OC)cc1 COC(=O)c1cc(NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(N)Cc2ccccc2)C(C)C)nn1Cc1ccc(OC)cc1 NYMRGHNLPARDSA-OLWNVYNHSA-N . PDC_01527 "Tripeptide 81 - 1H-Pyrazole-5-carboxylic acid, 3-amino-1-[(4-methoxyphenyl)methyl]-methyl ester conjugate 2" Investigative . 870.017 . C46H59N7O10 217.31 869.4323411 5.5234 63 5 12 21 "InChI=1S/C46H59N7O10/c1-30(2)39(42(56)50-38-27-37(43(57)61-7)53(52-38)28-32-21-23-34(60-6)24-22-32)51-40(54)35(20-14-15-25-47-44(58)63-46(3,4)5)48-41(55)36(26-31-16-10-8-11-17-31)49-45(59)62-29-33-18-12-9-13-19-33/h8-13,16-19,21-24,27,30,35-36,39H,14-15,20,25-26,28-29H2,1-7H3,(H,47,58)(H,48,55)(H,49,59)(H,51,54)(H,50,52,56)/t35-,36-,39-/m0/s1" COC(=O)c1cc(NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(C)C)nn1Cc1ccc(OC)cc1 COC(=O)c1cc(NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(C)C)nn1Cc1ccc(OC)cc1 RWYKOLOVJAVGAL-YFTHYISFSA-N . PDC_01528 AKLVFF - 6-[[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]amino]hexanoic acid conjugate Investigative . 1260.563 . C64H93N9O15S 316.33 1259.651184 4.2181 89 8 16 38 "InChI=1S/C64H93N9O15S/c1-42(2)38-50(60(78)72-56(43(3)4)61(79)70-51(39-45-22-14-12-15-23-45)59(77)71-52(62(80)84-11)40-46-24-16-13-17-25-46)69-58(76)49(28-18-19-31-65-63(81)88-64(6,7)8)68-57(75)44(5)67-55(74)41-87-37-36-86-35-34-85-33-32-66-89(82,83)54-30-21-26-47-48(54)27-20-29-53(47)73(9)10/h12-17,20-27,29-30,42-44,49-52,56,66H,18-19,28,31-41H2,1-11H3,(H,65,81)(H,67,74)(H,68,75)(H,69,76)(H,70,79)(H,71,77)(H,72,78)/t44-,49-,50-,51-,52-,56-/m0/s1" COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)COCCOCCOCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(C)NC(=O)COCCOCCOCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C PJYOKRZAIHQZBQ-PVJGATILSA-N . PDC_01529 "KKKKKKKK - 1H-Pyrazole-5-carboxylic acid, 3-amino-1-[(4-methoxyphenyl)methyl]-methyl ester conjugate" Investigative . 2768.338 . C140H207N25O33 743.42 2766.528814 17.5374 198 19 39 73 "InChI=1S/C140H207N25O33/c1-133(2,3)191-124(177)141-73-41-33-53-99(149-113(166)100(54-34-42-74-142-125(178)192-134(4,5)6)150-115(168)102(56-36-44-76-144-127(180)194-136(10,11)12)152-117(170)104(58-38-46-78-146-129(182)196-138(16,17)18)154-119(172)106(60-40-48-80-148-131(184)198-140(22,23)24)156-132(185)190-87-98-96-51-31-29-49-94(96)95-50-30-32-52-97(95)98)114(167)151-101(55-35-43-75-143-126(179)193-135(7,8)9)116(169)153-103(57-37-45-77-145-128(181)195-137(13,14)15)118(171)155-105(59-39-47-79-147-130(183)197-139(19,20)21)120(173)157-110-81-107(163(160-110)84-88-61-67-91(186-25)68-62-88)121(174)158-111-82-108(164(161-111)85-89-63-69-92(187-26)70-64-89)122(175)159-112-83-109(123(176)189-28)165(162-112)86-90-65-71-93(188-27)72-66-90/h29-32,49-52,61-72,81-83,98-106H,33-48,53-60,73-80,84-87H2,1-28H3,(H,141,177)(H,142,178)(H,143,179)(H,144,180)(H,145,181)(H,146,182)(H,147,183)(H,148,184)(H,149,166)(H,150,168)(H,151,167)(H,152,170)(H,153,169)(H,154,172)(H,155,171)(H,156,185)(H,157,160,173)(H,158,161,174)(H,159,162,175)/t99-,100-,101-,102-,103-,104-,105-,106-/m0/s1" COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)nn3Cc3ccc(OC)cc3)nn2Cc2ccc(OC)cc2)nn1Cc1ccc(OC)cc1 COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)nn3Cc3ccc(OC)cc3)nn2Cc2ccc(OC)cc2)nn1Cc1ccc(OC)cc1 MCBIKVZPXMDVEW-HVRUXEPKSA-N . PDC_01530 Tetrapeptide 39 - 6-[[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]amino]hexanoic acid conjugate 2 Investigative . 1278.501 . C63H83N13O14S 364.46 1277.590315 3.915 91 10 17 39 "InChI=1S/C63H83N13O14S/c1-41(2)57(62(83)70-54-39-50(73-75-54)63(84)88-6)71-58(79)46(26-15-17-30-64-55(77)29-14-9-16-31-65-91(85,86)52-28-19-24-44-45(52)25-18-27-51(44)76(3)4)66-59(80)47(36-42-20-10-7-11-21-42)67-60(81)48(37-43-22-12-8-13-23-43)68-61(82)49-38-53(74-72-49)69-56(78)40-90-35-34-89-33-32-87-5/h7-8,10-13,18-25,27-28,38-39,41,46-48,57,65H,9,14-17,26,29-37,40H2,1-6H3,(H,64,77)(H,66,80)(H,67,81)(H,68,82)(H,71,79)(H2,69,72,74,78)(H2,70,73,75,83)/t46-,47-,48-,57-/m0/s1" COCCOCCOCC(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)CCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)N[C@H](C(=O)Nc2cc(C(=O)OC)n[nH]2)C(C)C)n[nH]1 COCCOCCOCC(=O)Nc1cc(C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCNC(=O)CCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)NC(C(=O)Nc2cc(C(=O)OC)n[nH]2)C(C)C)n[nH]1 NHIHWORABFPBCI-VQICKLEASA-N . PDC_01531 LPKTGGGGG - Dansyl chloride conjugate Investigative . 975.14 . C43H66N12O12S 362.76 974.4643866 -3.8645 68 11 14 27 "InChI=1S/C43H66N12O12S/c1-25(2)19-30(53-68(66,67)33-16-9-11-27-28(33)12-8-14-31(27)54(4)5)43(65)55-18-10-15-32(55)41(63)51-29(13-6-7-17-44)40(62)52-39(26(3)56)42(64)50-24-38(61)49-23-37(60)48-22-36(59)47-21-35(58)46-20-34(45)57/h8-9,11-12,14,16,25-26,29-30,32,39,53,56H,6-7,10,13,15,17-24,44H2,1-5H3,(H2,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,50,64)(H,51,63)(H,52,62)/t26-,29+,30+,32+,39+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(N)=O)C(C)O RGWRINUHCYINIX-YAEIFMSYSA-N . PDC_01532 LPKTGGGWW - Dansyl chloride conjugate Investigative . 1233.464 . C61H80N14O12S 394.34 1232.580085 0.3207 88 13 14 31 "InChI=1S/C61H80N14O12S/c1-35(2)27-48(73-88(86,87)51-24-13-17-41-42(51)18-12-22-49(41)74(4)5)61(85)75-26-14-23-50(75)59(83)70-45(21-10-11-25-62)57(81)72-55(36(3)76)60(84)68-33-53(78)66-32-52(77)67-34-54(79)69-47(29-38-31-65-44-20-9-7-16-40(38)44)58(82)71-46(56(63)80)28-37-30-64-43-19-8-6-15-39(37)43/h6-9,12-13,15-20,22,24,30-31,35-36,45-48,50,55,64-65,73,76H,10-11,14,21,23,25-29,32-34,62H2,1-5H3,(H2,63,80)(H,66,78)(H,67,77)(H,68,84)(H,69,79)(H,70,83)(H,71,82)(H,72,81)/t36-,45+,46+,47+,48+,50+,55+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O)C(C)O BWRYXQLXZOCRNX-MSVZJRQVSA-N . PDC_01533 LPKTGGYRR - Dansyl chloride conjugate Investigative . 1279.538 . C58H90N18O13S 506.79 1278.665546 -3.28386 90 18 17 37 "InChI=1S/C58H90N18O13S/c1-33(2)29-43(74-90(88,89)46-20-9-13-37-38(46)14-8-18-44(37)75(4)5)56(87)76-28-12-19-45(76)54(85)72-40(15-6-7-25-59)52(83)73-49(34(3)77)55(86)68-31-47(79)67-32-48(80)69-42(30-35-21-23-36(78)24-22-35)53(84)71-41(17-11-27-66-58(63)64)51(82)70-39(50(60)81)16-10-26-65-57(61)62/h8-9,13-14,18,20-24,33-34,39-43,45,49,74,77-78H,6-7,10-12,15-17,19,25-32,59H2,1-5H3,(H2,60,81)(H,67,79)(H,68,86)(H,69,80)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H4,61,62,65)(H4,63,64,66)/t34-,39+,40+,41+,42+,43+,45+,49+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O FXOLAEBOZZHWJK-YJLLBBJYSA-N . PDC_01534 LPKTGGWRR - Dansyl chloride conjugate Investigative . 1302.576 . C60H91N19O12S 502.35 1301.68153 -2.50816 92 18 16 37 "InChI=1S/C60H91N19O12S/c1-34(2)29-45(77-92(90,91)48-24-11-16-38-39(48)17-10-22-46(38)78(4)5)58(89)79-28-14-23-47(79)56(87)75-42(19-8-9-25-61)54(85)76-51(35(3)80)57(88)71-32-49(81)70-33-50(82)72-44(30-36-31-69-40-18-7-6-15-37(36)40)55(86)74-43(21-13-27-68-60(65)66)53(84)73-41(52(62)83)20-12-26-67-59(63)64/h6-7,10-11,15-18,22,24,31,34-35,41-45,47,51,69,77,80H,8-9,12-14,19-21,23,25-30,32-33,61H2,1-5H3,(H2,62,83)(H,70,81)(H,71,88)(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,85)(H4,63,64,67)(H4,65,66,68)/t35-,41+,42+,43+,44+,45+,47+,51+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O BQXXOCRALBFBHR-VJMQRJEISA-N . PDC_01535 LPKTGGVRR - Dansyl chloride conjugate Investigative . 1215.495 . C54H90N18O12S 486.56 1214.670631 -3.57616 85 17 16 36 "InChI=1S/C54H90N18O12S/c1-30(2)27-38(70-85(83,84)41-22-11-15-33-34(41)16-10-20-39(33)71(6)7)52(82)72-26-14-21-40(72)49(79)66-36(17-8-9-23-55)48(78)69-45(32(5)73)50(80)64-28-42(74)63-29-43(75)68-44(31(3)4)51(81)67-37(19-13-25-62-54(59)60)47(77)65-35(46(56)76)18-12-24-61-53(57)58/h10-11,15-16,20,22,30-32,35-38,40,44-45,70,73H,8-9,12-14,17-19,21,23-29,55H2,1-7H3,(H2,56,76)(H,63,74)(H,64,80)(H,65,77)(H,66,79)(H,67,81)(H,68,75)(H,69,78)(H4,57,58,61)(H4,59,60,62)/t32-,35+,36+,37+,38+,40+,44+,45+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)C)C(C)O KSYFESQWXHBFOY-IZTJNWHRSA-N . PDC_01536 LPKTGGTRR - Dansyl chloride conjugate Investigative . 1217.467 . C53H88N18O13S 506.79 1216.649896 -4.85136 85 18 17 36 "InChI=1S/C53H88N18O13S/c1-29(2)26-37(69-85(83,84)40-21-10-14-32-33(40)15-9-19-38(32)70(5)6)51(82)71-25-13-20-39(71)48(79)65-35(16-7-8-22-54)47(78)68-43(30(3)72)49(80)63-27-41(74)62-28-42(75)67-44(31(4)73)50(81)66-36(18-12-24-61-53(58)59)46(77)64-34(45(55)76)17-11-23-60-52(56)57/h9-10,14-15,19,21,29-31,34-37,39,43-44,69,72-73H,7-8,11-13,16-18,20,22-28,54H2,1-6H3,(H2,55,76)(H,62,74)(H,63,80)(H,64,77)(H,65,79)(H,66,81)(H,67,75)(H,68,78)(H4,56,57,60)(H4,58,59,61)/t30-,31-,34+,35+,36+,37+,39+,43+,44+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O)C(C)O BMBUDXSKHROWJK-ZNOWNREZSA-N . PDC_01537 LPKTGGSRR - Dansyl chloride conjugate Investigative . 1203.44 . C52H86N18O13S 506.79 1202.634246 -5.23986 84 18 17 36 "InChI=1S/C52H86N18O13S/c1-29(2)25-36(68-84(82,83)40-20-9-13-31-32(40)14-8-18-38(31)69(4)5)50(81)70-24-12-19-39(70)48(79)66-34(15-6-7-21-53)46(77)67-43(30(3)72)49(80)62-26-41(73)61-27-42(74)63-37(28-71)47(78)65-35(17-11-23-60-52(57)58)45(76)64-33(44(54)75)16-10-22-59-51(55)56/h8-9,13-14,18,20,29-30,33-37,39,43,68,71-72H,6-7,10-12,15-17,19,21-28,53H2,1-5H3,(H2,54,75)(H,61,73)(H,62,80)(H,63,74)(H,64,76)(H,65,78)(H,66,79)(H,67,77)(H4,55,56,59)(H4,57,58,60)/t30-,33+,34+,35+,36+,37+,39+,43+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O RROXAXHMSCDSRT-XOGOKPBHSA-N . PDC_01538 LPKTGGRRR - Dansyl chloride conjugate Investigative . 1272.551 . C55H93N21O12S 548.46 1271.703328 -4.96889 89 20 17 39 "InChI=1S/C55H93N21O12S/c1-31(2)28-39(74-89(87,88)42-22-9-14-33-34(42)15-8-20-40(33)75(4)5)52(86)76-27-13-21-41(76)50(84)72-37(16-6-7-23-56)49(83)73-45(32(3)77)51(85)68-29-43(78)67-30-44(79)69-36(18-11-25-65-54(60)61)47(81)71-38(19-12-26-66-55(62)63)48(82)70-35(46(57)80)17-10-24-64-53(58)59/h8-9,14-15,20,22,31-32,35-39,41,45,74,77H,6-7,10-13,16-19,21,23-30,56H2,1-5H3,(H2,57,80)(H,67,78)(H,68,85)(H,69,79)(H,70,82)(H,71,81)(H,72,84)(H,73,83)(H4,58,59,64)(H4,60,61,65)(H4,62,63,66)/t32-,35+,36+,37+,38+,39+,41+,45+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O WYFWGALUKJZWOX-JPKVPVNDSA-N . PDC_01539 LPKTGGQRR - Dansyl chloride conjugate Investigative . 1244.493 . C54H89N19O13S 529.65 1243.660795 -4.96666 87 18 17 38 "InChI=1S/C54H89N19O13S/c1-30(2)27-38(71-87(85,86)41-20-9-13-32-33(41)14-8-18-39(32)72(4)5)52(84)73-26-12-19-40(73)50(82)69-35(15-6-7-23-55)49(81)70-45(31(3)74)51(83)65-28-43(76)64-29-44(77)66-37(21-22-42(56)75)48(80)68-36(17-11-25-63-54(60)61)47(79)67-34(46(57)78)16-10-24-62-53(58)59/h8-9,13-14,18,20,30-31,34-38,40,45,71,74H,6-7,10-12,15-17,19,21-29,55H2,1-5H3,(H2,56,75)(H2,57,78)(H,64,76)(H,65,83)(H,66,77)(H,67,79)(H,68,80)(H,69,82)(H,70,81)(H4,58,59,62)(H4,60,61,63)/t31-,34+,35+,36+,37+,38+,40+,45+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O OHCLWSUSAALSIG-NUJLYWBTSA-N . PDC_01540 LPKTGGPRR - Dansyl chloride conjugate Investigative . 1213.479 . C54H88N18O12S 477.77 1212.654981 -3.72596 85 16 16 34 "InChI=1S/C54H88N18O12S/c1-31(2)28-38(69-85(83,84)42-22-9-14-33-34(42)15-8-19-39(33)70(4)5)52(82)72-27-13-21-41(72)50(80)66-36(16-6-7-23-55)48(78)68-45(32(3)73)51(81)64-29-43(74)63-30-44(75)71-26-12-20-40(71)49(79)67-37(18-11-25-62-54(59)60)47(77)65-35(46(56)76)17-10-24-61-53(57)58/h8-9,14-15,19,22,31-32,35-38,40-41,45,69,73H,6-7,10-13,16-18,20-21,23-30,55H2,1-5H3,(H2,56,76)(H,63,74)(H,64,81)(H,65,77)(H,66,80)(H,67,79)(H,68,78)(H4,57,58,61)(H4,59,60,62)/t32-,35+,36+,37+,38+,40+,41+,45+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O CBBXRIATMYMXIL-WPJZCBQWSA-N . PDC_01541 LPKTGGNRR - Dansyl chloride conjugate Investigative . 1230.466 . C53H87N19O13S 529.65 1229.645145 -5.35676 86 18 17 37 "InChI=1S/C53H87N19O13S/c1-29(2)25-37(70-86(84,85)40-20-9-13-31-32(40)14-8-18-38(31)71(4)5)51(83)72-24-12-19-39(72)49(81)68-34(15-6-7-21-54)47(79)69-44(30(3)73)50(82)64-27-42(75)63-28-43(76)65-36(26-41(55)74)48(80)67-35(17-11-23-62-53(59)60)46(78)66-33(45(56)77)16-10-22-61-52(57)58/h8-9,13-14,18,20,29-30,33-37,39,44,70,73H,6-7,10-12,15-17,19,21-28,54H2,1-5H3,(H2,55,74)(H2,56,77)(H,63,75)(H,64,82)(H,65,76)(H,66,78)(H,67,80)(H,68,81)(H,69,79)(H4,57,58,61)(H4,59,60,62)/t30-,33+,34+,35+,36+,37+,39+,44+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O RAOYRGVZDTULAL-MKSMPCMQSA-N . PDC_01542 LPKTGGMRR - Dansyl chloride conjugate Investigative . 1247.562 . C54H90N18O12S2 486.56 1246.642702 -3.47906 86 17 17 38 "InChI=1S/C54H90N18O12S2/c1-31(2)28-39(70-86(83,84)42-21-10-14-33-34(42)15-9-19-40(33)71(4)5)52(82)72-26-13-20-41(72)50(80)68-36(16-7-8-23-55)49(79)69-45(32(3)73)51(81)64-29-43(74)63-30-44(75)65-38(22-27-85-6)48(78)67-37(18-12-25-62-54(59)60)47(77)66-35(46(56)76)17-11-24-61-53(57)58/h9-10,14-15,19,21,31-32,35-39,41,45,70,73H,7-8,11-13,16-18,20,22-30,55H2,1-6H3,(H2,56,76)(H,63,74)(H,64,81)(H,65,75)(H,66,77)(H,67,78)(H,68,80)(H,69,79)(H4,57,58,61)(H4,59,60,62)/t32-,35+,36+,37+,38+,39+,41+,45+/m1/s1" CSCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O CSCCC(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CC(C)C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O CATYUJAJRQHBEH-JPKVPVNDSA-N . PDC_01543 LPKTGGLRR - Dansyl chloride conjugate Investigative . 1229.522 . C55H92N18O12S 486.56 1228.686281 -3.18606 86 17 16 37 "InChI=1S/C55H92N18O12S/c1-31(2)27-39(50(80)68-38(19-13-25-63-55(60)61)48(78)67-36(47(57)77)18-12-24-62-54(58)59)66-45(76)30-64-44(75)29-65-52(82)46(33(5)74)70-49(79)37(17-8-9-23-56)69-51(81)42-21-14-26-73(42)53(83)40(28-32(3)4)71-86(84,85)43-22-11-15-34-35(43)16-10-20-41(34)72(6)7/h10-11,15-16,20,22,31-33,36-40,42,46,71,74H,8-9,12-14,17-19,21,23-30,56H2,1-7H3,(H2,57,77)(H,64,75)(H,65,82)(H,66,76)(H,67,78)(H,68,80)(H,69,81)(H,70,79)(H4,58,59,62)(H4,60,61,63)/t33-,36+,37+,38+,39+,40+,42+,46+/m1/s1" CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O CC(C)CC(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CC(C)C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O ARDOWZDUYRAZFG-DGWAUUSGSA-N . PDC_01544 LPKTGGKRR - Dansyl chloride conjugate Investigative . 1244.537 . C55H93N19O12S 512.58 1243.69718 -4.10316 87 18 17 39 "InChI=1S/C55H93N19O12S/c1-32(2)29-40(72-87(85,86)43-23-11-15-34-35(43)16-10-21-41(34)73(4)5)53(84)74-28-14-22-42(74)51(82)70-38(18-7-9-25-57)50(81)71-46(33(3)75)52(83)66-30-44(76)65-31-45(77)67-37(17-6-8-24-56)48(79)69-39(20-13-27-64-55(61)62)49(80)68-36(47(58)78)19-12-26-63-54(59)60/h10-11,15-16,21,23,32-33,36-40,42,46,72,75H,6-9,12-14,17-20,22,24-31,56-57H2,1-5H3,(H2,58,78)(H,65,76)(H,66,83)(H,67,77)(H,68,80)(H,69,79)(H,70,82)(H,71,81)(H4,59,60,63)(H4,61,62,64)/t33-,36+,37+,38+,39+,40+,42+,46+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O HTTHCZIZLWEYLH-DGWAUUSGSA-N . PDC_01545 LPKTGGIRR - Dansyl chloride conjugate Investigative . 1229.522 . C55H92N18O12S 486.56 1228.686281 -3.18606 86 17 16 37 "InChI=1S/C55H92N18O12S/c1-8-32(4)45(52(82)68-38(20-14-26-63-55(60)61)48(78)66-36(47(57)77)19-13-25-62-54(58)59)69-44(76)30-64-43(75)29-65-51(81)46(33(5)74)70-49(79)37(18-9-10-24-56)67-50(80)41-22-15-27-73(41)53(83)39(28-31(2)3)71-86(84,85)42-23-12-16-34-35(42)17-11-21-40(34)72(6)7/h11-12,16-17,21,23,31-33,36-39,41,45-46,71,74H,8-10,13-15,18-20,22,24-30,56H2,1-7H3,(H2,57,77)(H,64,75)(H,65,81)(H,66,78)(H,67,80)(H,68,82)(H,69,76)(H,70,79)(H4,58,59,62)(H4,60,61,63)/t32-,33+,36-,37-,38-,39-,41-,45-,46-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O CCC(C)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CC(C)C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O WDNWTTSXSWMMTH-MVZBJWGNSA-N . PDC_01546 LPKTGGHRR - Dansyl chloride conjugate Investigative . 1253.504 . C55H88N20O12S 515.24 1252.661129 -4.26636 88 18 17 37 "InChI=1S/C55H88N20O12S/c1-31(2)25-40(73-88(86,87)43-20-9-13-34-35(43)14-8-18-41(34)74(4)5)53(85)75-24-12-19-42(75)51(83)71-37(15-6-7-21-56)49(81)72-46(32(3)76)52(84)66-28-44(77)65-29-45(78)68-39(26-33-27-62-30-67-33)50(82)70-38(17-11-23-64-55(60)61)48(80)69-36(47(57)79)16-10-22-63-54(58)59/h8-9,13-14,18,20,27,30-32,36-40,42,46,73,76H,6-7,10-12,15-17,19,21-26,28-29,56H2,1-5H3,(H2,57,79)(H,62,67)(H,65,77)(H,66,84)(H,68,78)(H,69,80)(H,70,82)(H,71,83)(H,72,81)(H4,58,59,63)(H4,60,61,64)/t32-,36+,37+,38+,39+,40+,42+,46+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O GMTOJCAHKCABIU-JXSGKHMZSA-N . PDC_01547 LPKTGGGRR - Dansyl chloride conjugate Investigative . 1173.414 . C51H84N18O12S 486.56 1172.623681 -4.60076 82 17 16 35 "InChI=1S/C51H84N18O12S/c1-29(2)25-36(67-82(80,81)39-20-9-13-31-32(39)14-8-18-37(31)68(4)5)49(79)69-24-12-19-38(69)47(77)65-35(15-6-7-21-52)46(76)66-43(30(3)70)48(78)62-27-41(72)60-26-40(71)61-28-42(73)63-34(17-11-23-59-51(56)57)45(75)64-33(44(53)74)16-10-22-58-50(54)55/h8-9,13-14,18,20,29-30,33-36,38,43,67,70H,6-7,10-12,15-17,19,21-28,52H2,1-5H3,(H2,53,74)(H,60,72)(H,61,71)(H,62,78)(H,63,73)(H,64,75)(H,65,77)(H,66,76)(H4,54,55,58)(H4,56,57,59)/t30-,33+,34+,35+,36+,38+,43+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O FNFFSMFGBGKOHS-UFMLDLIISA-N . PDC_01548 LPKTGGFRR - Dansyl chloride conjugate Investigative . 1263.539 . C58H90N18O12S 486.56 1262.670631 -2.98946 89 17 16 37 "InChI=1S/C58H90N18O12S/c1-34(2)30-43(74-89(87,88)46-25-12-18-37-38(46)19-11-23-44(37)75(4)5)56(86)76-29-15-24-45(76)54(84)72-40(20-9-10-26-59)52(82)73-49(35(3)77)55(85)68-32-47(78)67-33-48(79)69-42(31-36-16-7-6-8-17-36)53(83)71-41(22-14-28-66-58(63)64)51(81)70-39(50(60)80)21-13-27-65-57(61)62/h6-8,11-12,16-19,23,25,34-35,39-43,45,49,74,77H,9-10,13-15,20-22,24,26-33,59H2,1-5H3,(H2,60,80)(H,67,78)(H,68,85)(H,69,79)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H4,61,62,65)(H4,63,64,66)/t35-,39+,40+,41+,42+,43+,45+,49+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O WEEOOGHBNGWBIX-KNEKAYMKSA-N . PDC_01549 LPKTGQRR - Dansyl chloride conjugate Investigative . 1187.441 . C52H86N18O12S 500.55 1186.639331 -4.08286 83 17 16 36 "InChI=1S/C52H86N18O12S/c1-29(2)27-37(68-83(81,82)40-20-9-13-31-32(40)14-8-18-38(31)69(4)5)50(80)70-26-12-19-39(70)48(78)66-34(15-6-7-23-53)47(77)67-43(30(3)71)49(79)62-28-42(73)63-36(21-22-41(54)72)46(76)65-35(17-11-25-61-52(58)59)45(75)64-33(44(55)74)16-10-24-60-51(56)57/h8-9,13-14,18,20,29-30,33-37,39,43,68,71H,6-7,10-12,15-17,19,21-28,53H2,1-5H3,(H2,54,72)(H2,55,74)(H,62,79)(H,63,73)(H,64,75)(H,65,76)(H,66,78)(H,67,77)(H4,56,57,60)(H4,58,59,61)/t30-,33+,34+,35+,36+,37+,39+,43+/m1/s1" CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)C(C)O XMOLVBZXVYCWIV-XOGOKPBHSA-N . PDC_01550 LPKTGLRR - Dansyl chloride conjugate Investigative . 1172.47 . C53H89N17O11S 457.46 1171.664818 -2.30226 82 16 15 35 "InChI=1S/C53H89N17O11S/c1-30(2)27-38(48(76)65-37(19-13-25-61-53(58)59)46(74)64-35(45(55)73)18-12-24-60-52(56)57)63-43(72)29-62-50(78)44(32(5)71)67-47(75)36(17-8-9-23-54)66-49(77)41-21-14-26-70(41)51(79)39(28-31(3)4)68-82(80,81)42-22-11-15-33-34(42)16-10-20-40(33)69(6)7/h10-11,15-16,20,22,30-32,35-39,41,44,68,71H,8-9,12-14,17-19,21,23-29,54H2,1-7H3,(H2,55,73)(H,62,78)(H,63,72)(H,64,74)(H,65,76)(H,66,77)(H,67,75)(H4,56,57,60)(H4,58,59,61)/t32-,35+,36+,37+,38+,39+,41+,44+/m1/s1" CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O CC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CC(C)C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O LCDIWYLBHKCRGJ-OYGJSPFKSA-N . PDC_01551 LTVSPWY - Vitamin E succinate conjugate Investigative . 1377.773 . C76H112N8O15 344.22 1376.824715 8.55216 99 11 14 38 "InChI=1S/C76H112N8O15/c1-43(2)20-16-21-46(7)22-17-23-47(8)24-18-35-76(13)36-34-55-50(11)67(48(9)49(10)68(55)99-76)98-64(89)33-32-63(88)78-58(38-44(3)4)70(91)83-66(51(12)86)73(94)82-65(45(5)6)72(93)81-61(42-85)74(95)84-37-19-27-62(84)71(92)79-59(40-53-41-77-57-26-15-14-25-56(53)57)69(90)80-60(75(96)97)39-52-28-30-54(87)31-29-52/h14-15,25-26,28-31,41,43-47,51,58-62,65-66,77,85-87H,16-24,27,32-40,42H2,1-13H3,(H,78,88)(H,79,92)(H,80,90)(H,81,93)(H,82,94)(H,83,91)(H,96,97)/t46-,47-,51-,58+,59+,60+,61+,62+,65+,66+,76-/m1/s1" Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)[C@@H](C)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 VMTHDUBNZAIMOK-WPCWAGLXSA-N . PDC_01552 "NVPGNVPG - O-6-deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl-(13)-O-[6-O-(phenylmethyl)-β-D-galactopyranosyl-(14)]-2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-β-D-glucopyranosyl azide conjugate 1" Investigative . 2834.86 . C116H192N16O64 1170.74 2833.226126 -22.7894 196 38 62 66 "InChI=1S/C116H192N16O64/c1-49(2)75-107(169)131-19-11-13-59(131)103(167)119-42-74(152)126-58(38-72(150)118-18-24-178-28-32-182-36-34-180-30-26-176-22-16-70(148)128-106-80(124-56(10)142)98(192-110-90(162)88(160)82(154)52(6)184-110)94(68(48-138)186-106)190-112-92(164)100(86(158)66(46-136)188-112)196-116(114(173)174)40-62(144)78(122-54(8)140)96(194-116)84(156)64(146)44-134)102(166)130-76(50(3)4)108(170)132-20-12-14-60(132)104(168)120-41-73(151)125-57(101(165)129-75)37-71(149)117-17-23-177-27-31-181-35-33-179-29-25-175-21-15-69(147)127-105-79(123-55(9)141)97(191-109-89(161)87(159)81(153)51(5)183-109)93(67(47-137)185-105)189-111-91(163)99(85(157)65(45-135)187-111)195-115(113(171)172)39-61(143)77(121-53(7)139)95(193-115)83(155)63(145)43-133/h49-52,57-68,75-100,105-106,109-112,133-138,143-146,153-164H,11-48H2,1-10H3,(H,117,149)(H,118,150)(H,119,167)(H,120,168)(H,121,139)(H,122,140)(H,123,141)(H,124,142)(H,125,151)(H,126,152)(H,127,147)(H,128,148)(H,129,165)(H,130,166)(H,171,172)(H,173,174)/t51-,52-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,105-,106+,109-,110-,111-,112-,115-,116-/m0/s1" CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1NC(=O)CCOCCOCCOCCOCCNC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(NC(=O)CCOCCOCCOCCOCCNC(=O)CC4NC(=O)CNC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)C(CC(=O)NCCOCCOCCOCCOCCC(=O)NC5OC(CO)C(OC6OC(CO)C(O)C(OC7(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O7)C6O)C(OC6OC(C)C(O)C(O)C6O)C5NC(C)=O)NC(=O)CNC(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO BJWCRUNVYWJFNW-CMCHXFMTSA-N . PDC_01553 "NVPGNVPG - O-6-deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl-(13)-O-[6-O-(phenylmethyl)-β-D-galactopyranosyl-(14)]-2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-β-D-glucopyranosyl azide conjugate 2" Investigative . 2834.86 . C116H192N16O64 1170.74 2833.226126 -22.7894 196 38 62 66 "InChI=1S/C116H192N16O64/c1-49(2)75-107(169)131-19-11-13-59(131)103(167)119-42-74(152)126-58(38-72(150)118-18-24-178-28-32-182-36-34-180-30-26-176-22-16-70(148)128-106-80(124-56(10)142)98(192-110-90(162)88(160)82(154)52(6)184-110)94(68(48-138)186-106)190-112-92(164)100(86(158)66(46-136)188-112)196-116(114(173)174)40-62(144)78(122-54(8)140)96(194-116)84(156)64(146)44-134)102(166)130-76(50(3)4)108(170)132-20-12-14-60(132)104(168)120-41-73(151)125-57(101(165)129-75)37-71(149)117-17-23-177-27-31-181-35-33-179-29-25-175-21-15-69(147)127-105-79(123-55(9)141)97(191-109-89(161)87(159)81(153)51(5)183-109)93(67(47-137)185-105)189-111-91(163)99(85(157)65(45-135)187-111)195-115(113(171)172)39-61(143)77(121-53(7)139)95(193-115)83(155)63(145)43-133/h49-52,57-68,75-100,105-106,109-112,133-138,143-146,153-164H,11-48H2,1-10H3,(H,117,149)(H,118,150)(H,119,167)(H,120,168)(H,121,139)(H,122,140)(H,123,141)(H,124,142)(H,125,151)(H,126,152)(H,127,147)(H,128,148)(H,129,165)(H,130,166)(H,171,172)(H,173,174)/t51-,52-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,105+,106+,109-,110-,111-,112-,115-,116-/m0/s1" CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1NC(=O)CCOCCOCCOCCOCCNC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(NC(=O)CCOCCOCCOCCOCCNC(=O)CC4NC(=O)CNC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)C(CC(=O)NCCOCCOCCOCCOCCC(=O)NC5OC(CO)C(OC6OC(CO)C(O)C(OC7(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O7)C6O)C(OC6OC(C)C(O)C(O)C6O)C5NC(C)=O)NC(=O)CNC(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO BJWCRUNVYWJFNW-KDMUAMLXSA-N . PDC_01554 FKKKKKKKKK - Fullerene (C60) derivitavie conjugate Investigative . 2108.534 . C127H126N20O11 571.43 2106.991495 14.4372 158 21 21 59 "InChI=1S/C127H126N20O11/c128-34-10-1-19-49(117(149)140-50(20-2-11-35-129)118(150)141-51(21-3-12-36-130)119(151)142-52(22-4-13-37-131)120(152)143-53(23-5-14-38-132)121(153)144-54(24-6-15-39-133)122(154)145-55(25-7-16-40-134)123(155)146-56(26-8-17-41-135)124(156)147-57(125(157)158)27-9-18-42-136)139-116(148)48(137)43-45-28-30-46(31-29-45)138-47-32-33-126-112-104-96-86-76-68-60-58-59-62-66-64(60)72-80-74(66)84-78-70(62)71-63(59)67-65-61(58)69(68)77-83-73(65)81-75(67)85-79(71)89-88(78)98-92(84)102-94(80)100(90(96)82(72)76)106(112)108(102)114-110(98)111-99(89)93(85)103-95(81)101-91(83)97(87(77)86)105(104)113(126)107(101)109(103)115(111)127(114,126)44-47/h28-31,47-57,138H,1-27,32-44,128-137H2,(H,139,148)(H,140,149)(H,141,150)(H,142,151)(H,143,152)(H,144,153)(H,145,154)(H,146,155)(H,147,156)(H,157,158)" NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccc(NC2CCC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C84C2)cc1)C(=O)O NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)Cc1ccc(NC2CCC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C84C2)cc1)C(=O)O HJKDSUBZJCKGQB-UHFFFAOYSA-N . PDC_01555 FKEEEEGGGS - Fullerene (C60) derivitavie conjugate 1 Investigative . 2247.216 . C129H83N13O25S 606.73 2245.534376 14.758 168 21 23 42 "InChI=1S/C129H83N13O25S/c130-44(118(157)138-45(3-1-2-24-131-126(168)136-36-8-11-41-40(26-36)125(165)167-129(41)42-12-9-38(144)27-51(42)166-52-28-39(145)10-13-43(52)129)120(159)140-48(16-20-58(153)154)122(161)142-49(17-21-59(155)156)123(162)141-47(15-19-57(151)152)121(160)139-46(14-18-56(149)150)119(158)134-31-54(147)132-30-53(146)133-32-55(148)137-50(33-143)124(163)164)25-34-4-6-35(7-5-34)135-37-22-23-127-114-106-98-88-78-70-62-60-61-64-68-66(62)74-82-76(68)86-80-72(64)73-65(61)69-67-63(60)71(70)79-85-75(67)83-77(69)87-81(73)91-90(80)100-94(86)104-96(82)102(92(98)84(74)78)108(114)110(104)116-112(100)113-101(91)95(87)105-97(83)103-93(85)99(89(79)88)107(106)115(127)109(103)111(105)117(113)128(116,127)29-37/h4-13,26-28,37,44-50,135,143-145H,1-3,14-25,29-33,130H2,(H,132,147)(H,133,146)(H,134,158)(H,137,148)(H,138,157)(H,139,160)(H,140,159)(H,141,162)(H,142,161)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,163,164)(H2,131,136,168)" NC(Cc1ccc(NC2CCC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C84C2)cc1)C(=O)NC(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO)C(=O)O NC(Cc1ccc(NC2CCC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C84C2)cc1)C(=O)NC(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO)C(=O)O ZTWYIWPGZBHVKV-UHFFFAOYSA-N . PDC_01556 FKEEEEGGGS - Fullerene (C60) derivitavie conjugate Investigative . 2497.922 . C148H137N21O16S 645.46 2496.027288 18.4443 186 24 26 61 "InChI=1S/C148H137N21O16S/c149-40-10-1-19-66(136(174)163-67(20-2-11-41-150)137(175)164-68(21-3-12-42-151)138(176)165-69(22-4-13-43-152)139(177)166-70(23-5-14-44-153)140(178)167-71(24-6-15-45-154)141(179)168-72(25-7-16-46-155)142(180)169-73(143(181)182)27-8-17-47-156)162-135(173)65(26-9-18-48-158-145(186)160-56-32-35-61-60(50-56)144(183)185-148(61)62-36-33-58(170)51-74(62)184-75-52-59(171)34-37-63(75)148)161-134(172)64(157)49-54-28-30-55(31-29-54)159-57-38-39-146-130-122-114-104-94-86-78-76-77-80-84-82(78)90-98-92(84)102-96-88(80)89-81(77)85-83-79(76)87(86)95-101-91(83)99-93(85)103-97(89)107-106(96)116-110(102)120-112(98)118(108(114)100(90)94)124(130)126(120)132-128(116)129-117(107)111(103)121-113(99)119-109(101)115(105(95)104)123(122)131(146)125(119)127(121)133(129)147(132,146)53-57/h28-37,50-52,57,64-73,159,170-171H,1-27,38-49,53,149-157H2,(H,161,172)(H,162,173)(H,163,174)(H,164,175)(H,165,176)(H,166,177)(H,167,178)(H,168,179)(H,169,180)(H,181,182)(H2,158,160,186)" NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)C(N)Cc1ccc(NC2CCC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C84C2)cc1)C(=O)O NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)C(N)Cc1ccc(NC2CCC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C84C2)cc1)C(=O)O PRFOIFQJAWHCIJ-UHFFFAOYSA-N . PDC_01557 FKPKKKRKV - Fluorescein isothiocyanate (FITC) AND derivative conjugate 1 Investigative . 2337.661 . C140H117N19O15S 565.39 2335.869725 18.86897 175 21 22 47 "InChI=1S/C140H117N19O15S/c1-46(2)125(134(170)171)158-131(167)61(18-6-11-37-144)154-130(166)62(20-13-39-148-136(146)147)155-128(164)59(16-4-9-35-142)152-127(163)58(15-3-8-34-141)153-129(165)60(17-5-10-36-143)156-132(168)64-21-14-40-159(64)133(169)63(19-7-12-38-149-137(175)151-49-26-29-54-53(42-49)135(172)174-140(54)55-30-27-51(160)43-65(55)173-66-44-52(161)28-31-56(66)140)157-126(162)57(145)41-47-22-24-48(25-23-47)150-50-32-33-138-121-113-105-95-85-77-69-67-68-71-75-73(69)81-89-83(75)93-87-79(71)80-72(68)76-74-70(67)78(77)86-92-82(74)90-84(76)94-88(80)98-97(87)107-101(93)111-103(89)109(99(105)91(81)85)115(121)117(111)123-119(107)120-108(98)102(94)112-104(90)110-100(92)106(96(86)95)114(113)122(138)116(110)118(112)124(120)139(123,138)45-50/h22-31,42-44,46,50,57-64,125,150,160-161H,3-21,32-41,45,141-145H2,1-2H3,(H,152,163)(H,153,165)(H,154,166)(H,155,164)(H,156,168)(H,157,162)(H,158,167)(H,170,171)(H4,146,147,148)(H2,149,151,175)" CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)C(N)Cc1ccc(NC2CCC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C84C2)cc1)C(=O)O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)C(N)Cc1ccc(NC2CCC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C84C2)cc1)C(=O)O GANWFEFMKMUIOV-UHFFFAOYSA-N . PDC_01558 FKPKKKRKV - Fluorescein isothiocyanate (FITC) AND derivative conjugate Investigative . 1547.894 . C76H110N18O15S 553.36 1546.811876 1.59697 110 20 21 45 "InChI=1S/C76H110N18O15S/c1-44(2)63(72(105)106)93-69(102)57(23-9-14-36-80)89-68(101)58(25-16-38-84-74(82)83)90-66(99)55(21-7-12-34-78)87-65(98)54(20-6-11-33-77)88-67(100)56(22-8-13-35-79)91-70(103)60-26-17-39-94(60)71(104)59(92-64(97)53(81)40-45-18-4-3-5-19-45)24-10-15-37-85-75(110)86-46-27-30-50-49(41-46)73(107)109-76(50)51-31-28-47(95)42-61(51)108-62-43-48(96)29-32-52(62)76/h3-5,18-19,27-32,41-44,53-60,63,95-96H,6-17,20-26,33-40,77-81H2,1-2H3,(H,87,98)(H,88,100)(H,89,101)(H,90,99)(H,91,103)(H,92,97)(H,93,102)(H,105,106)(H4,82,83,84)(H2,85,86,110)/t53-,54+,55+,56+,57+,58+,59+,60+,63+/m1/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)[C@H](N)Cc1ccccc1)C(=O)O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)C(N)Cc1ccccc1)C(=O)O AJKBJFHGKLYECY-UIVUBDBGSA-N . PDC_01559 RGDFK - O-β-D-Galactopyranosyl-(13)-O-β-D-galactopyranosyl-(14)-β-D-glucopyranose conjugate Investigative . 1361.373 . C57H88N10O28 588.27 1360.576952 -10.15893 95 21 30 35 "InChI=1S/C57H88N10O28/c58-57(59)62-12-6-10-28-50(83)63-23-35(71)64-31(22-36(72)73)53(86)67-30(21-27-7-2-1-3-8-27)52(85)66-29(51(84)65-28)9-4-5-11-60-37-38(42(77)41(37)76)61-13-14-87-15-16-88-17-18-89-19-20-90-54-46(81)44(79)48(34(26-70)93-54)94-56-47(82)49(40(75)33(25-69)92-56)95-55-45(80)43(78)39(74)32(24-68)91-55/h1-3,7-8,28-34,39-40,43-49,54-56,60-61,68-70,74-75,78-82H,4-6,9-26H2,(H,63,83)(H,64,71)(H,65,84)(H,66,85)(H,67,86)(H,72,73)(H4,58,59,62)/t28-,29-,30+,31-,32+,33+,34+,39-,40-,43-,44+,45+,46+,47+,48+,49-,54+,55-,56-/m0/s1" N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNc2c(NCCOCCOCCOCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)c(=O)c2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O N=C(N)NCCCC1NC(=O)C(CCCCNc2c(NCCOCCOCCOCCOC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)c(=O)c2=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O LLRDGJSVNJINAT-QSGYIESYSA-N . PDC_01560 ARGDX - O-β-D-Galactopyranosyl-(13)-O-β-D-galactopyranosyl-(14)-β-D-glucopyranose conjugate Investigative . 1347.346 . C56H86N10O28 588.27 1346.561302 -10.17423 94 21 30 32 "InChI=1S/C56H86N10O28/c1-25-49(82)66-29(5-3-7-61-56(57)58)51(84)63-21-34(70)65-30(19-35(71)72)52(85)62-20-27-16-26(17-28(18-27)50(83)64-25)4-2-6-59-36-37(41(76)40(36)75)60-8-9-86-10-11-87-12-13-88-14-15-89-53-45(80)43(78)47(33(24-69)92-53)93-55-46(81)48(39(74)32(23-68)91-55)94-54-44(79)42(77)38(73)31(22-67)90-54/h16-18,25,29-33,38-39,42-48,53-55,59-60,67-69,73-74,77-81H,2-15,19-24H2,1H3,(H,62,85)(H,63,84)(H,64,83)(H,65,70)(H,66,82)(H,71,72)(H4,57,58,61)/t25-,29-,30-,31+,32+,33+,38-,39-,42-,43+,44+,45+,46+,47+,48-,53+,54-,55-/m0/s1" C[C@@H]1NC(=O)c2cc(CCCNc3c(NCCOCCOCCOCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)c(=O)c3=O)cc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O CC1NC(=O)c2cc(CCCNc3c(NCCOCCOCCOCCOC4OC(CO)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(O)C4O)c(=O)c3=O)cc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC1=O QUAJOQQZEGXART-CJFSQABWSA-N . PDC_01561 "AXGDX - 2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonic acid conjugate" Investigative . 998.214 . C48H71N9O12S 301.41 997.4942897 2.63143 70 9 13 12 "InChI=1S/C48H71N9O12S/c1-26-27(2)39(28(3)33-23-48(11,12)68-38(26)33)70(65,66)57-44(49)50-17-14-16-34-42(62)53-25-36(58)55-35(22-37(59)67-46(5,6)7)43(63)52-24-31-19-30(15-13-18-51-45(64)69-47(8,9)10)20-32(21-31)41(61)54-29(4)40(60)56-34/h19-21,29,34-35H,13-18,22-25H2,1-12H3,(H,51,64)(H,52,63)(H,53,62)(H,54,61)(H,55,58)(H,56,60)(H3,49,50,57)/t29-,34-,35-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H]2NC(=O)[C@H](C)NC(=O)c3cc(CCCNC(=O)OC(C)(C)C)cc(c3)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC2NC(=O)C(C)NC(=O)c3cc(CCCNC(=O)OC(C)(C)C)cc(c3)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2 QADPIFNROHCQDQ-LCFCVFAESA-N . PDC_01562 "DXAXG - 2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonic acid conjugate" Investigative . 1016.229 . C48H73N9O13S 335.63 1015.504854 2.54493 71 10 14 22 "InChI=1S/C48H73N9O13S/c1-26-27(2)39(28(3)33-23-48(11,12)69-38(26)33)71(66,67)57-44(50)51-17-14-16-35(43(64)54-25-36(58)59)56-40(61)29(4)55-41(62)32-20-30(15-13-18-52-45(65)70-47(8,9)10)19-31(21-32)24-53-42(63)34(49)22-37(60)68-46(5,6)7/h19-21,29,34-35H,13-18,22-25,49H2,1-12H3,(H,52,65)(H,53,63)(H,54,64)(H,55,62)(H,56,61)(H,58,59)(H3,50,51,57)/t29-,34-,35-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)c2cc(CCCNC(=O)OC(C)(C)C)cc(CNC(=O)[C@@H](N)CC(=O)OC(C)(C)C)c2)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(C)NC(=O)c2cc(CCCNC(=O)OC(C)(C)C)cc(CNC(=O)C(N)CC(=O)OC(C)(C)C)c2)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2 UGSILDLNKCQHNN-LCFCVFAESA-N . PDC_01563 ANFPI - AZT monophosphate conjugate 1 Investigative . 1222.307 . C63H72N11O13P 316.91 1221.504868 6.2303 88 6 15 27 "InChI=1S/C63H72N11O13P/c1-6-40(2)55(61(81)84-5)67-59(79)51-33-22-34-73(51)60(80)50(35-43-23-12-7-13-24-43)66-58(78)49(36-53(75)69-63(44-25-14-8-15-26-44,45-27-16-9-17-28-45)46-29-18-10-19-30-46)65-57(77)42(4)71-88(83,87-47-31-20-11-21-32-47)85-39-52-48(70-72-64)37-54(86-52)74-38-41(3)56(76)68-62(74)82/h7-21,23-32,38,40,42,48-52,54-55H,6,22,33-37,39H2,1-5H3,(H,65,77)(H,66,78)(H,67,79)(H,69,75)(H,71,83)(H,68,76,82)/t40-,42-,48-,49-,50-,51-,52+,54+,55-,88?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1)C(=O)OC CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1)C(=O)OC HOGALASLRUCPCQ-MQTNAIFNSA-N . PDC_01564 Tetrapeptide 40 - AZT monophosphate conjugate 1 Investigative . 1109.147 . C57H61N10O12P 287.81 1108.420804 5.6994 80 5 14 23 "InChI=1S/C57H61N10O12P/c1-37-35-67(56(74)61-51(37)69)50-34-44(63-65-58)48(78-50)36-77-80(75,79-43-28-17-8-18-29-43)64-38(2)52(70)59-45(53(71)60-46(32-39-20-9-4-10-21-39)54(72)66-31-19-30-47(66)55(73)76-3)33-49(68)62-57(40-22-11-5-12-23-40,41-24-13-6-14-25-41)42-26-15-7-16-27-42/h4-18,20-29,35,38,44-48,50H,19,30-34,36H2,1-3H3,(H,59,70)(H,60,71)(H,62,68)(H,64,75)(H,61,69,74)/t38-,44-,45-,46-,47-,48+,50+,80?/m0/s1" COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1 COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1 DMEMDEXGQPBNTB-FRHQQRDYSA-N . PDC_01565 Tetrapeptide 40 - AZT monophosphate conjugate 2 Investigative . 1151.228 . C60H67N10O12P 287.81 1150.467754 6.7256 83 5 14 25 "InChI=1S/C60H67N10O12P/c1-5-39(2)53(58(76)79-4)63-56(74)49-32-21-33-69(49)57(75)48(34-41-22-11-6-12-23-41)62-55(73)47(35-51(71)65-60(42-24-13-7-14-25-42,43-26-15-8-16-27-43)44-28-17-9-18-29-44)67-83(78,82-45-30-19-10-20-31-45)80-38-50-46(66-68-61)36-52(81-50)70-37-40(3)54(72)64-59(70)77/h6-20,22-31,37,39,46-50,52-53H,5,21,32-36,38H2,1-4H3,(H,62,73)(H,63,74)(H,65,71)(H,67,78)(H,64,72,77)/t39-,46-,47-,48-,49-,50+,52+,53-,83?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1)C(=O)OC CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1)C(=O)OC ANXDQXVHPPRMLN-OMLXGWHHSA-N . PDC_01566 Tripeptide 82 - AZT monophosphate conjugate 1 Investigative . 1038.068 . C54H56N9O11P 258.71 1037.38369 6.1947 75 4 13 21 "InChI=1S/C54H56N9O11P/c1-36-34-63(53(69)57-49(36)65)48-33-42(59-61-55)46(73-48)35-72-75(70,74-41-27-16-7-17-28-41)60-43(50(66)56-44(31-37-19-8-3-9-20-37)51(67)62-30-18-29-45(62)52(68)71-2)32-47(64)58-54(38-21-10-4-11-22-38,39-23-12-5-13-24-39)40-25-14-6-15-26-40/h3-17,19-28,34,42-46,48H,18,29-33,35H2,1-2H3,(H,56,66)(H,58,64)(H,60,70)(H,57,65,69)/t42-,43-,44-,45-,46+,48+,75?/m0/s1" COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1 COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1 QHGUOZVULUPORC-SFHWIAGFSA-N . PDC_01567 Tetrapeptide 40 - Azidothymidine conjugate 1 Investigative . 738.803 . C34H46N10O9 280.26 738.3449231 -0.3618 53 5 12 16 "InChI=1S/C34H46N10O9/c1-4-18(2)28(33(50)52-17-25-22(41-42-37)15-27(53-25)44-16-19(3)29(46)40-34(44)51)39-31(48)24-11-8-12-43(24)32(49)23(13-20-9-6-5-7-10-20)38-30(47)21(35)14-26(36)45/h5-7,9-10,16,18,21-25,27-28H,4,8,11-15,17,35H2,1-3H3,(H2,36,45)(H,38,47)(H,39,48)(H,40,46,51)/t18-,21-,22-,23-,24-,25+,27+,28-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N YLOQUTWFQBZDMN-BISJQAGYSA-N . PDC_01568 Tripeptide 82 - Azidothymidine conjugate 1 Investigative . 625.643 . C28H35N9O8 251.16 625.2608591 -0.8927 45 4 11 12 "InChI=1S/C28H35N9O8/c1-15-13-37(28(43)33-24(15)39)23-12-18(34-35-31)21(45-23)14-44-27(42)20-8-5-9-36(20)26(41)19(10-16-6-3-2-4-7-16)32-25(40)17(29)11-22(30)38/h2-4,6-7,13,17-21,23H,5,8-12,14,29H2,1H3,(H2,30,38)(H,32,40)(H,33,39,43)/t17-,18-,19-,20-,21+,23+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CC(N)=O)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(N)CC(N)=O)O2)c(=O)[nH]c1=O COECTNPTNKSBFG-PMSFMSJRSA-N . PDC_01569 ANFPI - AZT monophosphate conjugate 2 Investigative . 979.986 . C44H58N11O13P 330.9 979.3953175 1.6073 69 6 15 23 "InChI=1S/C44H58N11O13P/c1-6-25(2)37(43(62)65-5)49-41(60)33-18-13-19-54(33)42(61)32(20-28-14-9-7-10-15-28)48-40(59)31(21-35(45)56)47-39(58)27(4)52-69(64,68-29-16-11-8-12-17-29)66-24-34-30(51-53-46)22-36(67-34)55-23-26(3)38(57)50-44(55)63/h7-12,14-17,23,25,27,30-34,36-37H,6,13,18-22,24H2,1-5H3,(H2,45,56)(H,47,58)(H,48,59)(H,49,60)(H,52,64)(H,50,57,63)/t25-,27-,30-,31-,32-,33-,34+,36+,37-,69?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1)C(=O)OC CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1)C(=O)OC JDNBHENBOCQWRE-BMLNXAQLSA-N . PDC_01570 Tetrapeptide 41 - AZT monophosphate conjugate Investigative . 866.826 . C38H47N10O12P 301.8 866.3112536 1.0764 61 5 14 19 "InChI=1S/C38H47N10O12P/c1-22-20-48(38(55)43-33(22)50)32-19-26(44-46-40)30(59-32)21-58-61(56,60-25-13-8-5-9-14-25)45-23(2)34(51)41-27(18-31(39)49)35(52)42-28(17-24-11-6-4-7-12-24)36(53)47-16-10-15-29(47)37(54)57-3/h4-9,11-14,20,23,26-30,32H,10,15-19,21H2,1-3H3,(H2,39,49)(H,41,51)(H,42,52)(H,45,56)(H,43,50,55)/t23-,26-,27-,28-,29-,30+,32+,61?/m0/s1" COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1 COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1 DOXJYBYDQYWRPY-DAYMRYTESA-N . PDC_01571 Tetrapeptide 42 - AZT monophosphate conjugate Investigative . 865.882 . C40H52N9O11P 258.71 865.3523901 3.2471 61 4 13 19 "InChI=1S/C40H52N9O11P/c1-6-24(2)34(39(54)57-5)43-37(52)31-18-13-19-48(31)38(53)30(20-27-14-9-7-10-15-27)42-36(51)26(4)46-61(56,60-28-16-11-8-12-17-28)58-23-32-29(45-47-41)21-33(59-32)49-22-25(3)35(50)44-40(49)55/h7-12,14-17,22,24,26,29-34H,6,13,18-21,23H2,1-5H3,(H,42,51)(H,43,52)(H,46,56)(H,44,50,55)/t24-,26-,29-,30-,31-,32+,33+,34-,61?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1)C(=O)OC CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1)C(=O)OC SWMKIBAZUHLURC-HOJTXOQMSA-N . PDC_01572 Tripeptide 83 - AZT monophosphate conjugate Investigative . 752.722 . C34H41N8O10P 229.61 752.2683261 2.7162 53 3 12 15 "InChI=1S/C34H41N8O10P/c1-21-19-42(34(47)37-30(21)43)29-18-25(38-40-35)28(51-29)20-50-53(48,52-24-13-8-5-9-14-24)39-22(2)31(44)36-26(17-23-11-6-4-7-12-23)32(45)41-16-10-15-27(41)33(46)49-3/h4-9,11-14,19,22,25-29H,10,15-18,20H2,1-3H3,(H,36,44)(H,39,48)(H,37,43,47)/t22-,25-,26-,27-,28+,29+,53?/m0/s1" COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1 COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1 IGOWQQMXHYFMOM-HTUZIILESA-N . PDC_01573 Tetrapeptide 40 - AZT monophosphate conjugate 3 Investigative . 908.907 . C41H53N10O12P 301.8 908.3582038 2.1026 64 5 14 21 "InChI=1S/C41H53N10O12P/c1-5-24(2)35(40(57)60-4)45-38(55)31-17-12-18-50(31)39(56)30(19-26-13-8-6-9-14-26)44-37(54)29(20-33(42)52)48-64(59,63-27-15-10-7-11-16-27)61-23-32-28(47-49-43)21-34(62-32)51-22-25(3)36(53)46-41(51)58/h6-11,13-16,22,24,28-32,34-35H,5,12,17-21,23H2,1-4H3,(H2,42,52)(H,44,54)(H,45,55)(H,48,59)(H,46,53,58)/t24-,28-,29-,30-,31-,32+,34+,35-,64?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1)C(=O)OC CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1)C(=O)OC MEAVCQMCNVGHFH-DGWVSPMMSA-N . PDC_01574 Tripeptide 82 - AZT monophosphate conjugate 2 Investigative . 795.747 . C35H42N9O11P 272.7 795.2741398 1.5717 56 4 13 17 "InChI=1S/C35H42N9O11P/c1-21-19-44(35(50)39-31(21)46)30-18-24(40-42-37)28(54-30)20-53-56(51,55-23-12-7-4-8-13-23)41-25(17-29(36)45)32(47)38-26(16-22-10-5-3-6-11-22)33(48)43-15-9-14-27(43)34(49)52-2/h3-8,10-13,19,24-28,30H,9,14-18,20H2,1-2H3,(H2,36,45)(H,38,47)(H,41,51)(H,39,46,50)/t24-,25-,26-,27-,28+,30+,56?/m0/s1" COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1 COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1 AQEDUZCMMPAOIE-CNNOEXAXSA-N . PDC_01575 Tripeptide 84 - AZT monophosphate conjugate Investigative . 794.803 . C37H47N8O10P 229.61 794.3152763 3.7424 56 3 12 17 "InChI=1S/C37H47N8O10P/c1-5-23(2)32(36(49)52-4)39-34(47)29-17-12-18-44(29)35(48)28(19-25-13-8-6-9-14-25)42-56(51,55-26-15-10-7-11-16-26)53-22-30-27(41-43-38)20-31(54-30)45-21-24(3)33(46)40-37(45)50/h6-11,13-16,21,23,27-32H,5,12,17-20,22H2,1-4H3,(H,39,47)(H,42,51)(H,40,46,50)/t23-,27-,28-,29-,30+,31+,32-,56?/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1)C(=O)OC CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1)C(=O)OC CHXGVINBZIFDIC-OTEAOENVSA-N . PDC_01576 Dipeptide 36 - AZT monophosphate conjugate Investigative . 681.643 . C31H36N7O9P 200.51 681.2312124 3.2115 48 2 11 13 "InChI=1S/C31H36N7O9P/c1-20-18-38(31(42)33-28(20)39)27-17-23(34-36-32)26(46-27)19-45-48(43,47-22-12-7-4-8-13-22)35-24(16-21-10-5-3-6-11-21)29(40)37-15-9-14-25(37)30(41)44-2/h3-8,10-13,18,23-27H,9,14-17,19H2,1-2H3,(H,35,43)(H,33,39,42)/t23-,24-,25-,26+,27+,48?/m0/s1" COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N)Oc1ccccc1 COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)Oc1ccccc1 QSOAUFFLMKQUOY-SATPBHJFSA-N . PDC_01577 Tetrapeptide 40 - Azidothymidine conjugate 2 Investigative . 893.959 . C44H51N11O10 296.23 893.3820368 1.6577 65 5 13 18 "InChI=1S/C44H51N11O10/c1-4-24(2)37(43(62)64-23-34-30(52-53-46)21-36(65-34)55-22-25(3)38(57)51-44(55)63)50-41(60)33-15-10-18-54(33)42(61)32(19-26-11-6-5-7-12-26)49-40(59)31(20-35(45)56)48-39(58)29-17-16-27-13-8-9-14-28(27)47-29/h5-9,11-14,16-17,22,24,30-34,36-37H,4,10,15,18-21,23H2,1-3H3,(H2,45,56)(H,48,58)(H,49,59)(H,50,60)(H,51,57,63)/t24-,30-,31-,32-,33-,34+,36+,37-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N AYKPGODPRRPWGT-BCEPENCLSA-N . PDC_01578 Tetrapeptide 40 - Azidothymidine conjugate 3 Investigative . 1136.28 . C63H65N11O10 282.24 1135.491587 6.2807 84 5 13 22 "InChI=1S/C63H65N11O10/c1-4-39(2)55(61(81)83-38-52-48(71-72-64)36-54(84-52)74-37-40(3)56(76)69-62(74)82)68-59(79)51-30-19-33-73(51)60(80)50(34-41-20-9-5-10-21-41)67-58(78)49(66-57(77)47-32-31-42-22-17-18-29-46(42)65-47)35-53(75)70-63(43-23-11-6-12-24-43,44-25-13-7-14-26-44)45-27-15-8-16-28-45/h5-18,20-29,31-32,37,39,48-52,54-55H,4,19,30,33-36,38H2,1-3H3,(H,66,77)(H,67,78)(H,68,79)(H,70,75)(H,69,76,82)/t39-,48-,49-,50-,51-,52+,54+,55-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccc2ccccc2n1)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccc2ccccc2n1)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N ZPIVPHIHJZJQJI-FKFQSYGNSA-N . PDC_01579 Tetrapeptide 40 - Azidothymidine conjugate 4 Investigative . 872.937 . C42H52N10O11 292.57 872.3817025 1.6059 63 5 13 19 "InChI=1S/C42H52N10O11/c1-4-24(2)35(40(58)61-23-32-28(49-50-44)20-34(63-32)52-21-25(3)36(54)48-41(52)59)47-38(56)31-16-11-17-51(31)39(57)30(18-26-12-7-5-8-13-26)45-37(55)29(19-33(43)53)46-42(60)62-22-27-14-9-6-10-15-27/h5-10,12-15,21,24,28-32,34-35H,4,11,16-20,22-23H2,1-3H3,(H2,43,53)(H,45,55)(H,46,60)(H,47,56)(H,48,54,59)/t24-,28-,29-,30-,31-,32+,34+,35-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N MIWXPTXBHDFTRD-UGDCOTJCSA-N . PDC_01580 Tetrapeptide 40 - Azidothymidine conjugate 5 Investigative . 1115.258 . C61H66N10O11 278.58 1114.491253 6.2289 82 5 13 23 "InChI=1S/C61H66N10O11/c1-4-39(2)53(58(77)80-38-50-46(68-69-62)35-52(82-50)71-36-40(3)54(73)66-59(71)78)65-56(75)49-31-20-32-70(49)57(76)48(33-41-21-10-5-11-22-41)63-55(74)47(64-60(79)81-37-42-23-12-6-13-24-42)34-51(72)67-61(43-25-14-7-15-26-43,44-27-16-8-17-28-44)45-29-18-9-19-30-45/h5-19,21-30,36,39,46-50,52-53H,4,20,31-35,37-38H2,1-3H3,(H,63,74)(H,64,79)(H,65,75)(H,67,72)(H,66,73,78)/t39-,46-,47-,48-,49-,50+,52+,53-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N BVQYEVWZDULDTB-YXMGANLXSA-N . PDC_01581 Tetrapeptide 40 - Azidothymidine conjugate 6 Investigative . 981.124 . C53H60N10O9 266.27 980.4544735 4.2612 72 5 12 20 "InChI=1S/C53H60N10O9/c1-4-33(2)46(51(69)71-32-43-40(60-61-55)30-45(72-43)63-31-34(3)47(65)58-52(63)70)57-49(67)42-26-17-27-62(42)50(68)41(28-35-18-9-5-10-19-35)56-48(66)39(54)29-44(64)59-53(36-20-11-6-12-21-36,37-22-13-7-14-23-37)38-24-15-8-16-25-38/h5-16,18-25,31,33,39-43,45-46H,4,17,26-30,32,54H2,1-3H3,(H,56,66)(H,57,67)(H,59,64)(H,58,65,70)/t33-,39-,40-,41-,42-,43+,45+,46-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N DEWBCNLPNRXGML-MDXORFMYSA-N . PDC_01582 Tetrapeptide 40 - Azidothymidine conjugate 7 Investigative . 838.92 . C39H54N10O11 292.57 838.3973525 1.2042 60 5 13 17 "InChI=1S/C39H54N10O11/c1-7-21(2)31(36(55)58-20-28-24(46-47-41)18-30(59-28)49-19-22(3)32(51)45-37(49)56)44-34(53)27-14-11-15-48(27)35(54)26(16-23-12-9-8-10-13-23)42-33(52)25(17-29(40)50)43-38(57)60-39(4,5)6/h8-10,12-13,19,21,24-28,30-31H,7,11,14-18,20H2,1-6H3,(H2,40,50)(H,42,52)(H,43,57)(H,44,53)(H,45,51,56)/t21-,24-,25-,26-,27-,28+,30+,31-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N XJHPGMJWMIATIW-QPPHDJSESA-N . PDC_01583 Tetrapeptide 40 - Azidothymidine conjugate 8 Investigative . 961.046 . C49H56N10O11 292.57 960.4130026 3.2182 70 5 13 19 "InChI=1S/C49H56N10O11/c1-4-27(2)42(47(65)68-26-39-35(56-57-51)23-41(70-39)59-24-28(3)43(61)55-48(59)66)54-45(63)38-19-12-20-58(38)46(64)37(21-29-13-6-5-7-14-29)52-44(62)36(22-40(50)60)53-49(67)69-25-34-32-17-10-8-15-30(32)31-16-9-11-18-33(31)34/h5-11,13-18,24,27,34-39,41-42H,4,12,19-23,25-26H2,1-3H3,(H2,50,60)(H,52,62)(H,53,67)(H,54,63)(H,55,61,66)/t27-,35-,36-,37-,38-,39+,41+,42-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N JOTFQCZTQLMJMT-ABNCNJMQSA-N . PDC_01584 Tetrapeptide 40 - Azidothymidine conjugate 9 Investigative . 1203.367 . C68H70N10O11 278.58 1202.522553 7.8412 89 5 13 23 "InChI=1S/C68H70N10O11/c1-4-42(2)60(65(84)87-41-57-53(75-76-69)38-59(89-57)78-39-43(3)61(80)73-66(78)85)72-63(82)56-34-21-35-77(56)64(83)55(36-44-22-9-5-10-23-44)70-62(81)54(71-67(86)88-40-52-50-32-19-17-30-48(50)49-31-18-20-33-51(49)52)37-58(79)74-68(45-24-11-6-12-25-45,46-26-13-7-14-27-46)47-28-15-8-16-29-47/h5-20,22-33,39,42,52-57,59-60H,4,21,34-38,40-41H2,1-3H3,(H,70,81)(H,71,86)(H,72,82)(H,74,79)(H,73,80,85)/t42-,53-,54-,55-,56-,57+,59+,60-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N BJFRGQQLYBBIFH-AIPIXKNMSA-N . PDC_01585 Tripeptide 84 - Azidothymidine conjugate 1 Investigative . 779.855 . C40H45N9O8 224.04 779.3391094 3.2975 57 3 11 14 "InChI=1S/C40H45N9O8/c1-4-23(2)34(39(54)56-22-32-29(46-47-41)20-33(57-32)49-21-24(3)35(50)45-40(49)55)44-37(52)31-15-10-18-48(31)38(53)30(19-25-11-6-5-7-12-25)43-36(51)28-17-16-26-13-8-9-14-27(26)42-28/h5-9,11-14,16-17,21,23,29-34H,4,10,15,18-20,22H2,1-3H3,(H,43,51)(H,44,52)(H,45,50,55)/t23-,29-,30-,31-,32+,33+,34-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N YHXXOGKIUZLBJP-HCNDJJGASA-N . PDC_01586 Tripeptide 84 - Azidothymidine conjugate 2 Investigative . 758.833 . C38H46N8O9 220.38 758.3387751 3.2457 55 3 11 15 "InChI=1S/C38H46N8O9/c1-4-23(2)32(36(50)53-22-30-27(43-44-39)19-31(55-30)46-20-24(3)33(47)42-37(46)51)41-34(48)29-16-11-17-45(29)35(49)28(18-25-12-7-5-8-13-25)40-38(52)54-21-26-14-9-6-10-15-26/h5-10,12-15,20,23,27-32H,4,11,16-19,21-22H2,1-3H3,(H,40,52)(H,41,48)(H,42,47,51)/t23-,27-,28-,29-,30+,31+,32-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N RGWLVQWSXJIXJV-FDXNDVPUSA-N . PDC_01587 Tripeptide 84 - Azidothymidine conjugate 3 Investigative . 846.942 . C45H50N8O9 220.38 846.3700752 4.858 62 3 11 15 "InChI=1S/C45H50N8O9/c1-4-26(2)39(43(57)60-25-37-34(50-51-46)22-38(62-37)53-23-27(3)40(54)49-44(53)58)48-41(55)36-19-12-20-52(36)42(56)35(21-28-13-6-5-7-14-28)47-45(59)61-24-33-31-17-10-8-15-29(31)30-16-9-11-18-32(30)33/h5-11,13-18,23,26,33-39H,4,12,19-22,24-25H2,1-3H3,(H,47,59)(H,48,55)(H,49,54,58)/t26-,34-,35-,36-,37+,38+,39-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1[N-][N+]#N CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N PMZCFXXDPPGYIX-SVFYEVKLSA-N . PDC_01588 Tripeptide 82 - Azidothymidine conjugate 2 Investigative . 1023.12 . C57H54N10O9 253.14 1022.407523 5.7498 76 4 12 18 "InChI=1S/C57H54N10O9/c1-36-34-67(56(74)62-51(36)69)50-33-44(64-65-58)48(76-50)35-75-55(73)47-27-16-30-66(47)54(72)46(31-37-17-6-2-7-18-37)61-53(71)45(60-52(70)43-29-28-38-19-14-15-26-42(38)59-43)32-49(68)63-57(39-20-8-3-9-21-39,40-22-10-4-11-23-40)41-24-12-5-13-25-41/h2-15,17-26,28-29,34,44-48,50H,16,27,30-33,35H2,1H3,(H,60,70)(H,61,71)(H,63,68)(H,62,69,74)/t44-,45-,46-,47-,48+,50+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)c3ccc4ccccc4n3)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)c3ccc4ccccc4n3)O2)c(=O)[nH]c1=O DJBLWULUVMWOOR-JVIGGJLESA-N . PDC_01589 Tripeptide 82 - Azidothymidine conjugate 3 Investigative . 759.777 . C36H41N9O10 263.47 759.2976385 1.075 55 4 12 15 "InChI=1S/C36H41N9O10/c1-21-18-45(35(51)41-31(21)47)30-17-24(42-43-38)28(55-30)20-53-34(50)27-13-8-14-44(27)33(49)26(15-22-9-4-2-5-10-22)39-32(48)25(16-29(37)46)40-36(52)54-19-23-11-6-3-7-12-23/h2-7,9-12,18,24-28,30H,8,13-17,19-20H2,1H3,(H2,37,46)(H,39,48)(H,40,52)(H,41,47,51)/t24-,25-,26-,27-,28+,30+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(CC(N)=O)NC(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O FYKRZMTUGSRMSC-GFAUWWFYSA-N . PDC_01590 Tripeptide 82 - Azidothymidine conjugate 4 Investigative . 867.964 . C47H49N9O8 237.17 867.3704095 3.7303 64 4 11 16 "InChI=1S/C47H49N9O8/c1-30-28-56(46(62)51-42(30)58)41-27-36(53-54-49)39(64-41)29-63-45(61)38-23-14-24-55(38)44(60)37(25-31-15-6-2-7-16-31)50-43(59)35(48)26-40(57)52-47(32-17-8-3-9-18-32,33-19-10-4-11-20-33)34-21-12-5-13-22-34/h2-13,15-22,28,35-39,41H,14,23-27,29,48H2,1H3,(H,50,59)(H,52,57)(H,51,58,62)/t35-,36-,37-,38-,39+,41+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(N)CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O HSEKJVFFGJQDEA-SEMLCUFDSA-N . PDC_01591 Tripeptide 85 - 9-Aminoacridine conjugate 1 Investigative . 546.672 . C30H38N6O4 145.24 546.2954537 3.27048 40 4 7 12 "InChI=1S/C30H38N6O4/c1-6-19(2)26(29(39)32-16-15-31)36-28(38)24(18-40-30(3,4)5)35-25(37)17-33-27-20-11-7-9-13-22(20)34-23-14-10-8-12-21(23)27/h7-14,19,24,26H,6,16-18H2,1-5H3,(H,32,39)(H,33,34)(H,35,37)(H,36,38)/t19-,24-,26-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)CNc1c2ccccc2nc2ccccc12)C(=O)NCC#N CCC(C)C(NC(=O)C(COC(C)(C)C)NC(=O)CNc1c2ccccc2nc2ccccc12)C(=O)NCC#N PCYIKEOOYJMOEQ-YLORPAJWSA-N . PDC_01592 Tripeptide 85 - 9-Aminoacridine conjugate 2 Investigative . 507.635 . C28H37N5O4 135.44 507.2845547 3.116 37 4 6 11 "InChI=1S/C28H37N5O4/c1-6-17(2)24(26(29)35)33-27(36)22(16-37-28(3,4)5)32-23(34)15-30-25-18-11-7-9-13-20(18)31-21-14-10-8-12-19(21)25/h7-14,17,22,24H,6,15-16H2,1-5H3,(H2,29,35)(H,30,31)(H,32,34)(H,33,36)/t17-,22-,24-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)CNc1c2ccccc2nc2ccccc12)C(N)=O CCC(C)C(NC(=O)C(COC(C)(C)C)NC(=O)CNc1c2ccccc2nc2ccccc12)C(N)=O FRISQKMIEUEVTF-OWSXEPHWSA-N . PDC_01593 "RR - 2H-1-Benzopyran-6-sulfonic acid, 3,4-dihydro-2,2,5,7,8-pentamethyl conjugate 1" Investigative . 1062.367 . C50H79N9O12S2 316.39 1061.528961 5.21376 73 10 13 20 "InChI=1S/C50H79N9O12S2/c1-26(2)24-37(44(62)63)56-42(60)35(18-16-22-53-45(51)58-72(65,66)40-29(5)27(3)38-33(31(40)7)20-21-49(12,13)69-38)55-43(61)36(57-47(64)71-48(9,10)11)19-17-23-54-46(52)59-73(67,68)41-30(6)28(4)39-34(32(41)8)25-50(14,15)70-39/h26,35-37H,16-25H2,1-15H3,(H,55,61)(H,56,60)(H,57,64)(H,62,63)(H3,51,53,58)(H3,52,54,59)/t35-,36-,37-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c2c1OC(C)(C)CC2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)O)c(C)c2c1OC(C)(C)CC2 CVTVUFWXBAUWDV-FSEITFBQSA-N . PDC_01594 "RR - 2H-1-Benzopyran-6-sulfonic acid, 3,4-dihydro-2,2,5,7,8-pentamethyl conjugate 2" Investigative . 1074.334 . C58H72FN9O8S 276.79 1073.520859 5.49163 77 9 10 23 "InChI=1S/C58H72FN9O8S/c1-35(2)32-47(65-53(71)45(60)24-17-31-63-56(62)68-77(74,75)51-37(4)36(3)50-44(38(51)5)29-30-57(6,7)76-50)54(72)66-48(55(73)64-46(52(61)70)33-39-25-27-43(59)28-26-39)34-49(69)67-58(40-18-11-8-12-19-40,41-20-13-9-14-21-41)42-22-15-10-16-23-42/h8-16,18-23,25-28,35,45-48H,17,24,29-34,60H2,1-7H3,(H2,61,70)(H,64,73)(H,65,71)(H,66,72)(H,67,69)(H3,62,63,68)/t45-,46-,47-,48-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)c(C)c2c1OC(C)(C)CC2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)c(C)c2c1OC(C)(C)CC2 YSQWLHGFMJNRMS-KVXOYYPDSA-N . PDC_01595 RR - 3-(Benzyloxy)aniline conjugate Investigative . 624.791 . C31H48N10O4 246.35 624.386 1.07364 45 10 7 19 "InChI=1S/C31H48N10O4/c1-20(2)17-26(29(44)39-22-11-6-12-23(18-22)45-19-21-9-4-3-5-10-21)41-28(43)25(14-8-16-38-31(35)36)40-27(42)24(32)13-7-15-37-30(33)34/h3-6,9-12,18,20,24-26H,7-8,13-17,19,32H2,1-2H3,(H,39,44)(H,40,42)(H,41,43)(H4,33,34,37)(H4,35,36,38)/t24-,25-,26-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)Nc1cccc(OCc2ccccc2)c1 CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)Nc1cccc(OCc2ccccc2)c1 YAPKICWSMOIAPX-GSDHBNRESA-N . PDC_01596 "Tetrapeptide 43 - 1-(2,4-Dichloro-5-methoxyphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid conjugate 1" Investigative . 818.834 . C36H46F4N12O6 295.19 818.3599401 0.19919 58 9 10 20 "InChI=1S/C36H46F4N12O6/c1-18(2)14-26(32(56)50-27(17-28(41)53)33(57)48-25(29(42)54)15-20-9-11-22(37)12-10-20)49-31(55)24(8-5-13-45-35(43)44)47-34(58)30-46-19(3)52(51-30)23-7-4-6-21(16-23)36(38,39)40/h4,6-7,9-12,16,18,24-27H,5,8,13-15,17H2,1-3H3,(H2,41,53)(H2,42,54)(H,47,58)(H,48,57)(H,49,55)(H,50,56)(H4,43,44,45)/t24-,25-,26-,27-/m0/s1" Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)nn1-c1cccc(C(F)(F)F)c1 Cc1nc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)nn1-c1cccc(C(F)(F)F)c1 WMWQSBOFBJKKOM-FWEHEUNISA-N . PDC_01597 Tetrapeptide 43 - 1-(1-Methylethyl)-2-(trifluoromethyl)-1H-benzimidazole-5-carboxylic acid conjugate Investigative . 819.862 . C37H49F4N11O6 282.3 819.3803412 1.24067 58 9 9 20 "InChI=1S/C37H49F4N11O6/c1-18(2)14-26(33(57)50-27(17-29(42)53)34(58)48-25(30(43)54)15-20-7-10-22(38)11-8-20)49-32(56)23(6-5-13-46-36(44)45)47-31(55)21-9-12-28-24(16-21)51-35(37(39,40)41)52(28)19(3)4/h7-12,16,18-19,23,25-27H,5-6,13-15,17H2,1-4H3,(H2,42,53)(H2,43,54)(H,47,55)(H,48,58)(H,49,56)(H,50,57)(H4,44,45,46)/t23-,25-,26-,27-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O XIEHGTYVZRQJTL-MNUOIFNESA-N . PDC_01598 Tetrapeptide 43 - 2-(1H-Pyrrol-1-yl)-6-benzothiazolecarboxylic acid conjugate Investigative . 791.911 . C37H46FN11O6S 282.3 791.3337274 0.69167 56 9 10 20 "InChI=1S/C37H46FN11O6S/c1-20(2)16-27(34(54)47-28(19-30(39)50)35(55)45-26(31(40)51)17-21-7-10-23(38)11-8-21)46-33(53)25(6-5-13-43-36(41)42)44-32(52)22-9-12-24-29(18-22)56-37(48-24)49-14-3-4-15-49/h3-4,7-12,14-15,18,20,25-28H,5-6,13,16-17,19H2,1-2H3,(H2,39,50)(H2,40,51)(H,44,52)(H,45,55)(H,46,53)(H,47,54)(H4,41,42,43)/t25-,26-,27-,28-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O YHLAQMSAAFIMIW-LJWNLINESA-N . PDC_01599 Tetrapeptide 43 - 2-[(6-Chloro-2-phenyl-1H-benzimidazol-1-yl)oxy]acetic acid conjugate 1 Investigative . 850.353 . C40H49ClFN11O7 291.53 849.3488988 0.77637 60 9 10 22 "InChI=1S/C40H49ClFN11O7/c1-22(2)17-30(38(58)52-31(20-33(43)54)39(59)50-29(35(44)56)18-23-10-13-26(42)14-11-23)51-37(57)28(9-6-16-47-40(45)46)48-34(55)21-60-53-32-19-25(41)12-15-27(32)49-36(53)24-7-4-3-5-8-24/h3-5,7-8,10-15,19,22,28-31H,6,9,16-18,20-21H2,1-2H3,(H2,43,54)(H2,44,56)(H,48,55)(H,50,59)(H,51,57)(H,52,58)(H4,45,46,47)/t28-,29-,30-,31-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)COn1c(-c2ccccc2)nc2ccc(Cl)cc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)COn1c(-c2ccccc2)nc2ccc(Cl)cc21)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O XQXONTACRGSHFU-ORYMTKCHSA-N . PDC_01600 Tetrapeptide 43 - L-Arginyl-L-arginyl-N-[3-(phenylmethoxy)phenyl]-L-leucinamide conjugate Investigative . 819.727 . C35H45Cl2FN12O6 295.19 818.2946107 0.48719 56 9 10 20 "InChI=1S/C35H45Cl2FN12O6/c1-17(2)11-26(32(54)48-27(16-28(39)51)33(55)46-25(29(40)52)12-19-6-8-22(38)9-7-19)47-31(53)24(5-4-10-43-35(41)42)45-34(56)30-44-18(3)50(49-30)23-14-20(36)13-21(37)15-23/h6-9,13-15,17,24-27H,4-5,10-12,16H2,1-3H3,(H2,39,51)(H2,40,52)(H,45,56)(H,46,55)(H,47,53)(H,48,54)(H4,41,42,43)/t24-,25-,26-,27-/m0/s1" Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)nn1-c1cc(Cl)cc(Cl)c1 Cc1nc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)nn1-c1cc(Cl)cc(Cl)c1 RADSDDGEIZVTTR-FWEHEUNISA-N . PDC_01601 Tetrapeptide 43 - 2-[(6-Chloro-2-phenyl-1H-benzimidazol-1-yl)oxy]acetic acid conjugate 2 Investigative . 815.908 . C40H50FN11O7 291.53 815.3878712 0.12297 59 9 10 22 "InChI=1S/C40H50FN11O7/c1-23(2)19-30(38(57)51-31(21-33(42)53)39(58)49-29(35(43)55)20-24-14-16-26(41)17-15-24)50-37(56)28(12-8-18-46-40(44)45)47-34(54)22-59-52-32-13-7-6-11-27(32)48-36(52)25-9-4-3-5-10-25/h3-7,9-11,13-17,23,28-31H,8,12,18-22H2,1-2H3,(H2,42,53)(H2,43,55)(H,47,54)(H,49,58)(H,50,56)(H,51,57)(H4,44,45,46)/t28-,29-,30-,31-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)COn1c(-c2ccccc2)nc2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)COn1c(-c2ccccc2)nc2ccccc21)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O NPROCQQBJPWUJK-ORYMTKCHSA-N . PDC_01602 "Tetrapeptide 43 - 3-Nitro-4-(1H-1,2,4-triazol-1-yl)benzoic acid conjugate" Investigative . 781.807 . C34H44FN13O8 338.33 781.3419836 -1.21983 56 9 12 21 "InChI=1S/C34H44FN13O8/c1-18(2)12-24(32(53)46-25(15-28(36)49)33(54)44-23(29(37)50)13-19-5-8-21(35)9-6-19)45-31(52)22(4-3-11-41-34(38)39)43-30(51)20-7-10-26(27(14-20)48(55)56)47-17-40-16-42-47/h5-10,14,16-18,22-25H,3-4,11-13,15H2,1-2H3,(H2,36,49)(H2,37,50)(H,43,51)(H,44,54)(H,45,52)(H,46,53)(H4,38,39,41)/t22-,23-,24-,25-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O IHBOUBMOORSLCR-QORCZRPOSA-N . PDC_01603 "Tetrapeptide 43 - 5-Methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylic acid conjugate" Investigative . 795.834 . C35H46FN13O8 338.33 795.3576337 -0.91141 57 9 12 21 "InChI=1S/C35H46FN13O8/c1-18(2)15-26(32(53)46-27(17-28(37)50)33(54)44-25(29(38)51)16-20-6-8-21(36)9-7-20)45-31(52)24(5-4-14-41-35(39)40)43-34(55)30-42-19(3)48(47-30)22-10-12-23(13-11-22)49(56)57/h6-13,18,24-27H,4-5,14-17H2,1-3H3,(H2,37,50)(H2,38,51)(H,43,55)(H,44,54)(H,45,52)(H,46,53)(H4,39,40,41)/t24-,25-,26-,27-/m0/s1" Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)nn1-c1ccc([N+](=O)[O-])cc1 Cc1nc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)nn1-c1ccc([N+](=O)[O-])cc1 SKLCNSUSNOVZSD-FWEHEUNISA-N . PDC_01604 "Tetrapeptide 43 - 1-(4-Fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid conjugate" Investigative . 768.827 . C35H46F2N12O6 295.19 768.3631336 -0.68051 55 9 10 20 "InChI=1S/C35H46F2N12O6/c1-18(2)15-26(32(53)47-27(17-28(38)50)33(54)45-25(29(39)51)16-20-6-8-21(36)9-7-20)46-31(52)24(5-4-14-42-35(40)41)44-34(55)30-43-19(3)49(48-30)23-12-10-22(37)11-13-23/h6-13,18,24-27H,4-5,14-17H2,1-3H3,(H2,38,50)(H2,39,51)(H,44,55)(H,45,54)(H,46,52)(H,47,53)(H4,40,41,42)/t24-,25-,26-,27-/m0/s1" Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)nn1-c1ccc(F)cc1 Cc1nc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)nn1-c1ccc(F)cc1 JSRCFNGXFJBQPR-FWEHEUNISA-N . PDC_01605 Tetrapeptide 43 - 4-(2-Thioxo-1-imidazolidinyl)benzoic acid conjugate Investigative . 769.905 . C35H48FN11O6S 279.75 769.3493775 -1.01423 54 10 8 20 "InChI=1S/C35H48FN11O6S/c1-19(2)16-26(32(52)46-27(18-28(37)48)33(53)44-25(29(38)49)17-20-5-9-22(36)10-6-20)45-31(51)24(4-3-13-41-34(39)40)43-30(50)21-7-11-23(12-8-21)47-15-14-42-35(47)54/h5-12,19,24-27H,3-4,13-18H2,1-2H3,(H2,37,48)(H2,38,49)(H,42,54)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,39,40,41)/t24-,25-,26-,27-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNC2=S)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)c1ccc(N2CCNC2=S)cc1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O LBWKXFLUZNKPGJ-FWEHEUNISA-N . PDC_01606 "Tetrapeptide 43 - 1-(2,4-Dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid conjugate" Investigative . 819.727 . C35H45Cl2FN12O6 295.19 818.2946107 0.48719 56 9 10 20 "InChI=1S/C35H45Cl2FN12O6/c1-17(2)13-25(32(54)48-26(16-28(39)51)33(55)46-24(29(40)52)14-19-6-9-21(38)10-7-19)47-31(53)23(5-4-12-43-35(41)42)45-34(56)30-44-18(3)50(49-30)27-11-8-20(36)15-22(27)37/h6-11,15,17,23-26H,4-5,12-14,16H2,1-3H3,(H2,39,51)(H2,40,52)(H,45,56)(H,46,55)(H,47,53)(H,48,54)(H4,41,42,43)/t23-,24-,25-,26-/m0/s1" Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)nn1-c1ccc(Cl)cc1Cl Cc1nc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)nn1-c1ccc(Cl)cc1Cl JJMAVAQTPFDJAH-CQJMVLFOSA-N . PDC_01607 "Tetrapeptide 43 - 1-(4-Chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid conjugate" Investigative . 785.282 . C35H46ClFN12O6 295.19 784.3335831 -0.16621 55 9 10 20 "InChI=1S/C35H46ClFN12O6/c1-18(2)15-26(32(53)47-27(17-28(38)50)33(54)45-25(29(39)51)16-20-6-10-22(37)11-7-20)46-31(52)24(5-4-14-42-35(40)41)44-34(55)30-43-19(3)49(48-30)23-12-8-21(36)9-13-23/h6-13,18,24-27H,4-5,14-17H2,1-3H3,(H2,38,50)(H2,39,51)(H,44,55)(H,45,54)(H,46,52)(H,47,53)(H4,40,41,42)/t24-,25-,26-,27-/m0/s1" Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)nn1-c1ccc(Cl)cc1 Cc1nc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)nn1-c1ccc(Cl)cc1 LYNIGOQVZGPSTG-FWEHEUNISA-N . PDC_01608 "Tetrapeptide 43 - 1-(2,4-Dichloro-5-methoxyphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid conjugate 2" Investigative . 849.753 . C36H47Cl2FN12O7 304.42 848.3051754 0.49579 58 9 11 21 "InChI=1S/C36H47Cl2FN12O7/c1-17(2)12-25(33(55)49-26(15-29(40)52)34(56)47-24(30(41)53)13-19-7-9-20(39)10-8-19)48-32(54)23(6-5-11-44-36(42)43)46-35(57)31-45-18(3)51(50-31)27-16-28(58-4)22(38)14-21(27)37/h7-10,14,16-17,23-26H,5-6,11-13,15H2,1-4H3,(H2,40,52)(H2,41,53)(H,46,57)(H,47,56)(H,48,54)(H,49,55)(H4,42,43,44)/t23-,24-,25-,26-/m0/s1" COc1cc(-n2nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O)nc2C)c(Cl)cc1Cl COc1cc(-n2nc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc3ccc(F)cc3)C(N)=O)nc2C)c(Cl)cc1Cl CQPMGIMLMMXREJ-CQJMVLFOSA-N . PDC_01609 "Tetrapeptide 43 - 5-Chloro-2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid conjugate" Investigative . 820.327 . C39H47ClFN11O6 281.78 819.3383341 1.25937 58 9 9 20 "InChI=1S/C39H47ClFN11O6/c1-21(2)18-27(36(56)50-28(20-30(42)53)37(57)48-26(34(43)54)19-22-13-15-24(41)16-14-22)49-35(55)25(10-7-17-46-39(44)45)47-38(58)33-32(23-8-4-3-5-9-23)51-31-12-6-11-29(40)52(31)33/h3-6,8-9,11-16,21,25-28H,7,10,17-20H2,1-2H3,(H2,42,53)(H2,43,54)(H,47,58)(H,48,57)(H,49,55)(H,50,56)(H4,44,45,46)/t25-,26-,27-,28-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1c(-c2ccccc2)nc2cccc(Cl)n12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)c1c(-c2ccccc2)nc2cccc(Cl)n12)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O BCIDWECBPXHPOT-LJWNLINESA-N . PDC_01610 GRRRQRRKKRGGC - 5-O-Phosphonoadenylyl-(25)-adenylyl-(25)-adenosine conjugate Investigative . 3435.266 . C132H188N56O45P4S 1600.59 3433.281525 -11.18578 238 50 69 91 "InChI=1S/C132H188N56O45P4S/c133-31-3-1-11-74(177-115(203)75(12-2-4-32-134)178-116(204)77(16-8-36-155-129(146)147)180-118(206)78(17-9-37-156-130(148)149)182-120(208)80(29-30-87(135)191)183-119(207)79(18-10-38-157-131(150)151)181-117(205)76(15-7-35-154-128(144)145)179-113(201)73(14-6-34-153-127(142)143)174-90(194)44-159-111(199)63-21-26-69-68(39-63)125(211)230-132(69)70-27-24-65(189)40-82(70)226-83-41-66(190)25-28-71(83)132)114(202)176-72(13-5-33-152-126(140)141)112(200)160-42-88(192)158-43-89(193)175-81(124(209)210)52-238-53-91(195)173-64-22-19-62(20-23-64)45-184-46-67(225-92(47-184)185-58-169-93-103(136)161-54-165-107(93)185)48-222-235(215,216)231-101-98(197)85(228-122(101)187-60-171-95-105(138)163-56-167-109(95)187)50-224-237(219,220)233-102-99(198)86(229-123(102)188-61-172-96-106(139)164-57-168-110(96)188)51-223-236(217,218)232-100-97(196)84(49-221-234(212,213)214)227-121(100)186-59-170-94-104(137)162-55-166-108(94)186/h19-28,39-41,54-61,67,72-81,84-86,92,97-102,121-123,189-190,196-198H,1-18,29-38,42-53,133-134H2,(H2,135,191)(H,158,192)(H,159,199)(H,160,200)(H,173,195)(H,174,194)(H,175,193)(H,176,202)(H,177,203)(H,178,204)(H,179,201)(H,180,206)(H,181,205)(H,182,208)(H,183,207)(H,209,210)(H,215,216)(H,217,218)(H,219,220)(H2,136,161,165)(H2,137,162,166)(H2,138,163,167)(H2,139,164,168)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)(H2,212,213,214)/t67-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84+,85+,86+,92+,97+,98+,99+,100+,101+,102+,121+,122+,123+/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(=O)Nc1ccc(CN2C[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@@H](n3cnc4c(N)ncnc43)C2)cc1)C(=O)O N=C(N)NCCCC(NC(=O)CNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)NC(CSCC(=O)Nc1ccc(CN2CC(COP(=O)(O)OC3C(O)C(COP(=O)(O)OC4C(O)C(COP(=O)(O)OC5C(O)C(COP(=O)(O)O)OC5n5cnc6c(N)ncnc65)OC4n4cnc5c(N)ncnc54)OC3n3cnc4c(N)ncnc43)OC(n3cnc4c(N)ncnc43)C2)cc1)C(=O)O GPPBJMXWWBPYJP-JAEUGJKWSA-N . PDC_01611 CGGRKKRRQRRR - 5-O-Phosphonoadenylyl-(25)-adenylyl-(25)-adenosine conjugate Investigative . 3019.909 . C109H175N55O38P4S 1492.42 3018.212324 -13.75248 207 47 63 87 "InChI=1S/C109H175N55O38P4S/c110-25-3-1-11-57(93(174)153-58(12-2-4-26-111)94(175)154-59(14-6-28-131-105(120)121)95(176)155-61(16-8-30-133-107(124)125)97(178)158-63(23-24-68(113)165)99(180)157-60(15-7-29-132-106(122)123)96(177)156-62(17-9-31-134-108(126)127)98(179)159-64(103(181)182)18-10-32-135-109(128)129)152-92(173)56(13-5-27-130-104(118)119)151-70(167)34-136-69(166)33-137-91(172)55(112)42-207-43-71(168)150-53-21-19-52(20-22-53)35-160-36-54(196-72(37-160)161-48-146-73-83(114)138-44-142-87(73)161)38-193-204(186,187)200-81-78(170)66(198-101(81)163-50-148-75-85(116)140-46-144-89(75)163)40-195-206(190,191)202-82-79(171)67(199-102(82)164-51-149-76-86(117)141-47-145-90(76)164)41-194-205(188,189)201-80-77(169)65(39-192-203(183,184)185)197-100(80)162-49-147-74-84(115)139-45-143-88(74)162/h19-22,44-51,54-67,72,77-82,100-102,169-171H,1-18,23-43,110-112H2,(H2,113,165)(H,136,166)(H,137,172)(H,150,168)(H,151,167)(H,152,173)(H,153,174)(H,154,175)(H,155,176)(H,156,177)(H,157,180)(H,158,178)(H,159,179)(H,181,182)(H,186,187)(H,188,189)(H,190,191)(H2,114,138,142)(H2,115,139,143)(H2,116,140,144)(H2,117,141,145)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)(H2,183,184,185)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,72+,77+,78+,79+,80+,81+,82+,100+,101+,102+/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CSCC(=O)Nc1ccc(CN2C[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@@H](n3cnc4c(N)ncnc43)C2)cc1)C(=O)O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(N)CSCC(=O)Nc1ccc(CN2CC(COP(=O)(O)OC3C(O)C(COP(=O)(O)OC4C(O)C(COP(=O)(O)OC5C(O)C(COP(=O)(O)O)OC5n5cnc6c(N)ncnc65)OC4n4cnc5c(N)ncnc54)OC3n3cnc4c(N)ncnc43)OC(n3cnc4c(N)ncnc43)C2)cc1)C(=O)O BXIPJPNXLQCZNR-VCWVXXCJSA-N . PDC_01612 CGGRKKRRQRRR - Adenosine monophosphate conjugate Investigative . 2032.282 . C79H139N40O20PS 1027.9 2031.054764 -11.30028 141 38 33 69 "InChI=1S/C79H139N40O20PS/c80-25-3-1-11-48(110-65(125)47(13-5-27-97-74(85)86)109-58(122)34-103-57(121)33-104-64(124)46(82)39-141-40-59(123)108-44-21-19-43(20-22-44)35-118-36-45(38-138-140(135,136)137)139-60(37-118)119-42-107-61-62(84)105-41-106-63(61)119)66(126)111-49(12-2-4-26-81)67(127)112-50(14-6-28-98-75(87)88)68(128)113-52(16-8-30-100-77(91)92)70(130)116-54(23-24-56(83)120)72(132)115-51(15-7-29-99-76(89)90)69(129)114-53(17-9-31-101-78(93)94)71(131)117-55(73(133)134)18-10-32-102-79(95)96/h19-22,41-42,45-55,60H,1-18,23-40,80-82H2,(H2,83,120)(H,103,121)(H,104,124)(H,108,123)(H,109,122)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,132)(H,116,130)(H,117,131)(H,133,134)(H2,84,105,106)(H4,85,86,97)(H4,87,88,98)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H2,135,136,137)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60+/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CSCC(=O)Nc1ccc(CN2C[C@@H](COP(=O)(O)O)O[C@@H](n3cnc4c(N)ncnc43)C2)cc1)C(=O)O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(N)CSCC(=O)Nc1ccc(CN2CC(COP(=O)(O)O)OC(n3cnc4c(N)ncnc43)C2)cc1)C(=O)O BYGPLKOOLILDMO-DKEAXEOASA-N . PDC_01613 "GGRRKKRRQRRR - 2-Morpholinemethanol, 6-(6-amino-9H-purin-9-yl)-4-(3-azidopropyl)-, 2-phosphinephosphate, (2S,6R) conjugate" Investigative . 2131.398 . C83H152N45O20P 1094.49 2130.199789 -12.35681 149 40 35 76 "InChI=1S/C83H152N45O20P/c84-28-5-3-16-50(116-70(136)52(19-8-31-103-78(90)91)117-67(133)49(18-7-30-102-77(88)89)114-62(132)40-110-61(131)39-109-60(130)25-2-1-15-47-41-127(125-124-47)38-14-37-126-42-48(44-147-149(144,145)146)148-63(43-126)128-46-113-64-65(87)111-45-112-66(64)128)68(134)115-51(17-4-6-29-85)69(135)118-53(20-9-32-104-79(92)93)71(137)119-55(22-11-34-106-81(96)97)73(139)122-57(26-27-59(86)129)75(141)121-54(21-10-33-105-80(94)95)72(138)120-56(23-12-35-107-82(98)99)74(140)123-58(76(142)143)24-13-36-108-83(100)101/h41,45-46,48-58,63H,1-40,42-44,84-85H2,(H2,86,129)(H,109,130)(H,110,131)(H,114,132)(H,115,134)(H,116,136)(H,117,133)(H,118,135)(H,119,137)(H,120,138)(H,121,141)(H,122,139)(H,123,140)(H,142,143)(H2,87,111,112)(H4,88,89,102)(H4,90,91,103)(H4,92,93,104)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H2,144,145,146)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,63+/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CCCCc1cn(CCCN2C[C@@H](COP(=O)(O)O)O[C@@H](n3cnc4c(N)ncnc43)C2)nn1)C(=O)O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CCCCc1cn(CCCN2CC(COP(=O)(O)O)OC(n3cnc4c(N)ncnc43)C2)nn1)C(=O)O WDYJGPKTLAGRDR-OOUUCZLRSA-N . PDC_01614 GKRKKKGKLGKKRPRSRC - Doxorubicin conjugate 1 Investigative . 2820.326 . C124H207N39O34S 1248.72 2818.538836 -11.75852 198 43 47 94 "InChI=1S/C124H207N39O34S/c1-65(2)54-81(159-108(180)73(30-8-15-44-128)150-90(167)60-146-104(176)70(27-5-12-41-125)151-109(181)74(31-9-16-45-129)153-110(182)75(32-10-17-46-130)154-111(183)77(34-20-48-142-120(134)135)155-106(178)71(28-6-13-42-126)148-89(166)59-132)105(177)147-61-91(168)149-72(29-7-14-43-127)107(179)152-76(33-11-18-47-131)112(184)158-80(37-23-51-145-123(140)141)117(189)162-52-24-38-84(162)116(188)157-79(36-22-50-144-122(138)139)113(185)160-82(62-164)115(187)156-78(35-21-49-143-121(136)137)114(186)161-83(119(191)192)64-198-87-56-92(169)163(118(87)190)53-25-40-93(170)195-63-88(165)124(193)57-68-96(86(58-124)197-94-55-69(133)99(171)66(3)196-94)103(175)98-97(101(68)173)100(172)67-26-19-39-85(194-4)95(67)102(98)174/h19,26,39,65-66,69-84,86-87,94,99,164,171,173,175,193H,5-18,20-25,27-38,40-64,125-133H2,1-4H3,(H,146,176)(H,147,177)(H,148,166)(H,149,168)(H,150,167)(H,151,181)(H,152,179)(H,153,182)(H,154,183)(H,155,178)(H,156,187)(H,157,188)(H,158,184)(H,159,180)(H,160,185)(H,161,186)(H,191,192)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)(H4,140,141,145)/t66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-,87?,94-,99+,124-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)O)C1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCCN1C(=O)CC(SCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CN)C(=O)O)C1=O)CC3OC1CC(N)C(O)C(C)O1 GPYVTVQQFGBKMI-KCMLGKSNSA-N . PDC_01615 SRRARRSPRHLGSGC - Doxorubicin conjugate 1 Investigative . 2404.615 . C101H154N34O33S 1110.32 2403.113824 -13.51375 169 39 41 68 "InChI=1S/C101H154N34O33S/c1-45(2)30-58(84(151)120-37-68(140)124-60(40-137)85(152)121-38-69(141)125-62(95(162)163)43-169-66-33-70(142)135(94(66)161)29-13-22-71(143)166-42-67(139)101(164)34-50-74(65(35-101)168-72-32-51(102)77(144)47(4)167-72)81(148)76-75(79(50)146)78(145)49-14-6-21-64(165-5)73(49)80(76)147)131-91(158)59(31-48-36-114-44-122-48)132-89(156)57(19-11-27-119-100(112)113)130-92(159)63-20-12-28-134(63)93(160)61(41-138)133-90(157)56(18-10-26-118-99(110)111)129-87(154)54(16-8-24-116-97(106)107)126-82(149)46(3)123-86(153)53(15-7-23-115-96(104)105)128-88(155)55(17-9-25-117-98(108)109)127-83(150)52(103)39-136/h6,14,21,36,44-47,51-63,65-66,72,77,136-138,144,146,148,164H,7-13,15-20,22-35,37-43,102-103H2,1-5H3,(H,114,122)(H,120,151)(H,121,152)(H,123,153)(H,124,140)(H,125,141)(H,126,149)(H,127,150)(H,128,155)(H,129,154)(H,130,159)(H,131,158)(H,132,156)(H,133,157)(H,162,163)(H4,104,105,115)(H4,106,107,116)(H4,108,109,117)(H4,110,111,118)(H4,112,113,119)/t46-,47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66?,72-,77+,101-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)O)C1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCCN1C(=O)CC(SCC(NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CO)C(=O)O)C1=O)CC3OC1CC(N)C(O)C(C)O1 KCFIDOXXAOEDMW-QBNFQMRPSA-N . PDC_01617 GKRKKKGKLGKKRPRSRC - Doxorubicin conjugate Investigative . 2637.163 . C116H198N38O30S 1185.04 2635.485678 -11.20942 185 43 43 89 "InChI=1S/C116H198N38O30S/c1-61(2)51-77(151-101(169)69(29-8-15-42-120)142-85(158)56-138-97(165)66(26-5-12-39-117)143-102(170)70(30-9-16-43-121)145-103(171)71(31-10-17-44-122)146-104(172)73(33-20-46-134-112(126)127)147-99(167)67(27-6-13-40-118)140-84(157)55-124)98(166)139-57-86(159)141-68(28-7-14-41-119)100(168)144-72(32-11-18-45-123)105(173)150-76(36-23-49-137-115(132)133)110(178)154-50-24-37-80(154)109(177)149-75(35-22-48-136-114(130)131)106(174)152-78(58-155)108(176)148-74(34-21-47-135-113(128)129)107(175)153-79(111(179)180)59-185-60-83(156)116(181)53-64-89(82(54-116)184-87-52-65(125)92(160)62(3)183-87)96(164)91-90(94(64)162)93(161)63-25-19-38-81(182-4)88(63)95(91)163/h19,25,38,61-62,65-80,82,87,92,155,160,162,164,181H,5-18,20-24,26-37,39-60,117-125H2,1-4H3,(H,138,165)(H,139,166)(H,140,157)(H,141,159)(H,142,158)(H,143,170)(H,144,168)(H,145,171)(H,146,172)(H,147,167)(H,148,176)(H,149,177)(H,150,173)(H,151,169)(H,152,174)(H,153,175)(H,179,180)(H4,126,127,134)(H4,128,129,135)(H4,130,131,136)(H4,132,133,137)/t62-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-,87-,92+,116-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CSCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CN)C(=O)O)CC3OC1CC(N)C(O)C(C)O1 LFFYUZOZWZOSAX-FYXOGQLVSA-N . PDC_01618 SRRARRSPRHLGSGC - Doxorubicin conjugate 2 Investigative . 2221.452 . C93H145N33O29S 1046.64 2220.060667 -12.96465 156 39 37 63 "InChI=1S/C93H145N33O29S/c1-41(2)27-54(77(140)112-33-63(131)116-56(36-128)78(141)113-34-64(132)117-58(87(150)151)38-156-39-62(130)93(152)30-46-67(61(31-93)155-65-29-47(94)70(133)43(4)154-65)74(137)69-68(72(46)135)71(134)45-13-6-20-60(153-5)66(45)73(69)136)123-84(147)55(28-44-32-106-40-114-44)124-82(145)53(18-11-25-111-92(104)105)122-85(148)59-19-12-26-126(59)86(149)57(37-129)125-83(146)52(17-10-24-110-91(102)103)121-80(143)50(15-8-22-108-89(98)99)118-75(138)42(3)115-79(142)49(14-7-21-107-88(96)97)120-81(144)51(16-9-23-109-90(100)101)119-76(139)48(95)35-127/h6,13,20,32,40-43,47-59,61,65,70,127-129,133,135,137,152H,7-12,14-19,21-31,33-39,94-95H2,1-5H3,(H,106,114)(H,112,140)(H,113,141)(H,115,142)(H,116,131)(H,117,132)(H,118,138)(H,119,139)(H,120,144)(H,121,143)(H,122,148)(H,123,147)(H,124,145)(H,125,146)(H,150,151)(H4,96,97,107)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t42-,43-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,65-,70+,93-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CSCC(NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CO)C(=O)O)CC3OC1CC(N)C(O)C(C)O1 MFISCLXENJDJRW-IIQDDLDLSA-N . PDC_01619 SRRARRSPRHLGSGC - Doxorubicin conjugate 3 Investigative . 2404.615 . C101H154N34O33S 1107.33 2403.113824 -13.90715 169 40 40 68 "InChI=1S/C101H154N34O33S/c1-45(2)30-58(84(152)119-37-69(142)124-60(40-137)85(153)120-38-70(143)125-62(95(163)164)43-169-66-33-71(144)135(94(66)162)29-13-22-68(141)123-57-32-72(167-47(4)77(57)145)168-65-35-101(165,67(140)42-139)34-50-74(65)81(149)76-75(79(50)147)78(146)49-14-6-21-64(166-5)73(49)80(76)148)131-91(159)59(31-48-36-113-44-121-48)132-89(157)56(19-11-27-118-100(111)112)130-92(160)63-20-12-28-134(63)93(161)61(41-138)133-90(158)55(18-10-26-117-99(109)110)129-87(155)53(16-8-24-115-97(105)106)126-82(150)46(3)122-86(154)52(15-7-23-114-96(103)104)128-88(156)54(17-9-25-116-98(107)108)127-83(151)51(102)39-136/h6,14,21,36,44-47,51-63,65-66,72,77,136-139,145,147,149,165H,7-13,15-20,22-35,37-43,102H2,1-5H3,(H,113,121)(H,119,152)(H,120,153)(H,122,154)(H,123,141)(H,124,142)(H,125,143)(H,126,150)(H,127,151)(H,128,156)(H,129,155)(H,130,160)(H,131,159)(H,132,157)(H,133,158)(H,163,164)(H4,103,104,114)(H4,105,106,115)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)/t46-,47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66?,72-,77+,101-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCN2C(=O)CC(SC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)O)C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CCCN2C(=O)CC(SCC(NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CO)C(=O)O)C2=O)C(O)C(C)O1 LZMOCCRLILVYLE-QBNFQMRPSA-N . PDC_01620 CVKRGLKLRHVRPRVTRMDV - Doxorubicin conjugate Investigative . 3128.685 . C138H223N41O38S2 1301.71 3126.621914 -9.57465 219 46 47 95 "InChI=1S/C138H223N41O38S2/c1-64(2)51-85(161-95(184)60-158-114(194)76(32-22-43-153-133(142)143)162-115(195)78(31-18-20-42-140)167-126(206)103(66(5)6)173-113(193)75(141)62-219-92-56-96(185)179(131(92)211)49-28-39-94(183)160-84-55-98(216-71(14)108(84)188)217-91-58-138(214,93(182)61-180)57-74-100(91)112(192)102-101(110(74)190)109(189)73-29-21-38-90(215-15)99(73)111(102)191)121(201)163-77(30-17-19-41-139)117(197)170-86(52-65(3)4)122(202)164-79(33-23-44-154-134(144)145)118(198)171-87(53-72-59-152-63-159-72)123(203)175-104(67(7)8)127(207)169-83(36-26-47-157-137(150)151)130(210)178-48-27-37-89(178)125(205)166-81(35-25-46-156-136(148)149)120(200)174-105(68(9)10)128(208)177-107(70(13)181)129(209)168-80(34-24-45-155-135(146)147)116(196)165-82(40-50-218-16)119(199)172-88(54-97(186)187)124(204)176-106(69(11)12)132(212)213/h21,29,38,59,63-71,75-89,91-92,98,103-108,180-181,188,190,192,214H,17-20,22-28,30-37,39-58,60-62,139-141H2,1-16H3,(H,152,159)(H,158,194)(H,160,183)(H,161,184)(H,162,195)(H,163,201)(H,164,202)(H,165,196)(H,166,205)(H,167,206)(H,168,209)(H,169,207)(H,170,197)(H,171,198)(H,172,199)(H,173,193)(H,174,200)(H,175,203)(H,176,204)(H,177,208)(H,186,187)(H,212,213)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t70-,71+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,91+,92?,98+,103+,104+,105+,106+,107+,108-,138+/m1/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCN2C(=O)CC(SC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C2=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CCCN2C(=O)CC(SCC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc3cnc[nH]3)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)N3CCCC3C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)C(C)O)C(C)C)C(C)C)C(C)C)C2=O)C(O)C(C)O1 QILWAIAPZVEKOH-HLFICZJESA-N . PDC_01621 "XRGDF - 2H-Pyrido[3,4-b]indole-2,3-dicarboxylic acid, 1,3,4,9-tetrahydro-1-(4-hydroxy-3,5-dimethoxyphenyl)-, 2-(1,1-dimethylethyl) ester, (3S) conjugate" Investigative . 843.895 . C41H49N9O11 319.41 843.3551534 0.13027 61 12 11 20 "InChI=1S/C41H49N9O11/c1-60-30-16-22(17-31(61-2)36(30)54)34-35-24(23-11-6-7-12-25(23)47-35)18-27(48-34)38(56)49-26(13-8-14-44-41(42)43)37(55)45-20-32(51)46-28(19-33(52)53)39(57)50-29(40(58)59)15-21-9-4-3-5-10-21/h3-7,9-12,16-17,26-29,34,47-48,54H,8,13-15,18-20H2,1-2H3,(H,45,55)(H,46,51)(H,49,56)(H,50,57)(H,52,53)(H,58,59)(H4,42,43,44)/t26-,27-,28-,29-,34?/m0/s1" COc1cc(C2N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1O COc1cc(C2NC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1O PPZOCHQCINOYHO-QCYZWORMSA-N . PDC_01622 "XRGDS - 2H-Pyrido[3,4-b]indole-2,3-dicarboxylic acid, 1,3,4,9-tetrahydro-1-(4-hydroxy-3,5-dimethoxyphenyl)-, 2-(1,1-dimethylethyl) ester, (3S) conjugate 2" Investigative . 795.851 . C37H49N9O11 319.41 795.3551534 -0.45643 57 12 11 19 "InChI=1S/C37H49N9O11/c1-17(2)29(36(54)55)46-35(53)24(15-28(48)49)42-27(47)16-41-33(51)22(10-7-11-40-37(38)39)45-34(52)23-14-20-19-8-5-6-9-21(19)43-31(20)30(44-23)18-12-25(56-3)32(50)26(13-18)57-4/h5-6,8-9,12-13,17,22-24,29-30,43-44,50H,7,10-11,14-16H2,1-4H3,(H,41,51)(H,42,47)(H,45,52)(H,46,53)(H,48,49)(H,54,55)(H4,38,39,40)/t22-,23-,24-,29-,30?/m0/s1" COc1cc(C2N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)Cc3c2[nH]c2ccccc32)cc(OC)c1O COc1cc(C2NC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)Cc3c2[nH]c2ccccc32)cc(OC)c1O VYHYWNDKFGEJDL-MPZZWFEESA-N . PDC_01623 "XRGDS - 2H-Pyrido[3,4-b]indole-2,3-dicarboxylic acid, 1,3,4,9-tetrahydro-1-(4-hydroxy-3,5-dimethoxyphenyl)-, 2-(1,1-dimethylethyl) ester, (3S) conjugate 1" Investigative . 783.796 . C35H45N9O12 339.64 783.3187679 -2.12013 56 13 12 19 "InChI=1S/C35H45N9O12/c1-55-24-10-16(11-25(56-2)30(24)49)28-29-18(17-6-3-4-7-19(17)41-29)12-21(42-28)32(51)43-20(8-5-9-38-35(36)37)31(50)39-14-26(46)40-22(13-27(47)48)33(52)44-23(15-45)34(53)54/h3-4,6-7,10-11,20-23,28,41-42,45,49H,5,8-9,12-15H2,1-2H3,(H,39,50)(H,40,46)(H,43,51)(H,44,52)(H,47,48)(H,53,54)(H4,36,37,38)/t20-,21-,22-,23-,28?/m0/s1" COc1cc(C2N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1O COc1cc(C2NC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1O IRVAPTLPKURNQT-RUYZJNMWSA-N . PDC_01624 "XXGDF - 2H-Pyrido[3,4-b]indole-2,3-dicarboxylic acid, 1,3,4,9-tetrahydro-1-(4-hydroxy-3,5-dimethoxyphenyl)-, 2-(1,1-dimethylethyl) ester, (3S) conjugate" Investigative . 1270.473 . C66H79N9O15S 335.07 1269.541634 6.55609 91 9 16 25 "InChI=1S/C66H79N9O15S/c1-40-28-30-45(31-29-40)91(84,85)74-64(67)68-32-18-27-49(72-62(81)52-36-47-46-25-16-17-26-48(46)71-57(47)58(75(52)65(83)90-66(2,3)4)43-34-53(86-5)59(78)54(35-43)87-6)60(79)69-38-55(76)70-50(37-56(77)89-44-23-14-9-15-24-44)61(80)73-51(33-41-19-10-7-11-20-41)63(82)88-39-42-21-12-8-13-22-42/h7-8,10-13,16-17,19-22,25-26,28-31,34-35,44,49-52,58,71,78H,9,14-15,18,23-24,27,32-33,36-39H2,1-6H3,(H,69,79)(H,70,76)(H,72,81)(H,73,80)(H3,67,68,74)/t49-,50-,51-,52-,58?/m0/s1" COc1cc(C2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCC(=O)N[C@@H](CC(=O)OC3CCCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc(OC)c1O COc1cc(C2c3[nH]c4ccccc4c3CC(C(=O)NC(CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCC(=O)NC(CC(=O)OC3CCCCC3)C(=O)NC(Cc3ccccc3)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc(OC)c1O NRKLRTAMTOJESA-LFIZECNZSA-N . PDC_01625 "XXGDV - 2H-Pyrido[3,4-b]indole-2,3-dicarboxylic acid, 1,3,4,9-tetrahydro-1-(4-hydroxy-3,5-dimethoxyphenyl)-, 2-(1,1-dimethylethyl) ester, (3S) conjugate" Investigative . 1222.429 . C62H79N9O15S 335.07 1221.541634 5.96939 87 9 16 24 "InChI=1S/C62H79N9O15S/c1-36(2)52(59(78)84-35-38-18-11-9-12-19-38)69-57(76)46(33-51(73)85-40-20-13-10-14-21-40)66-50(72)34-65-56(75)45(24-17-29-64-60(63)70-87(80,81)41-27-25-37(3)26-28-41)68-58(77)47-32-43-42-22-15-16-23-44(42)67-53(43)54(71(47)61(79)86-62(4,5)6)39-30-48(82-7)55(74)49(31-39)83-8/h9,11-12,15-16,18-19,22-23,25-28,30-31,36,40,45-47,52,54,67,74H,10,13-14,17,20-21,24,29,32-35H2,1-8H3,(H,65,75)(H,66,72)(H,68,77)(H,69,76)(H3,63,64,70)/t45-,46-,47-,52-,54?/m0/s1" COc1cc(C2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCC(=O)N[C@@H](CC(=O)OC3CCCCC3)C(=O)N[C@H](C(=O)OCc3ccccc3)C(C)C)N2C(=O)OC(C)(C)C)cc(OC)c1O COc1cc(C2c3[nH]c4ccccc4c3CC(C(=O)NC(CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCC(=O)NC(CC(=O)OC3CCCCC3)C(=O)NC(C(=O)OCc3ccccc3)C(C)C)N2C(=O)OC(C)(C)C)cc(OC)c1O YUCCWVLBHMJJKG-VYQNDKKUSA-N . PDC_01626 "XXGDS - 2H-Pyrido[3,4-b]indole-2,3-dicarboxylic acid, 1,3,4,9-tetrahydro-1-(4-hydroxy-3,5-dimethoxyphenyl)-, 2-(1,1-dimethylethyl) ester, (3S) conjugate" Investigative . 1210.374 . C60H75N9O16S 355.3 1209.505248 4.30569 86 10 17 24 "InChI=1S/C60H75N9O16S/c1-35-23-25-39(26-24-35)86(79,80)68-58(61)62-27-15-22-43(54(74)63-32-49(71)64-44(31-50(72)84-38-18-11-8-12-19-38)55(75)67-45(33-70)57(77)83-34-36-16-9-7-10-17-36)66-56(76)46-30-41-40-20-13-14-21-42(40)65-51(41)52(69(46)59(78)85-60(2,3)4)37-28-47(81-5)53(73)48(29-37)82-6/h7,9-10,13-14,16-17,20-21,23-26,28-29,38,43-46,52,65,70,73H,8,11-12,15,18-19,22,27,30-34H2,1-6H3,(H,63,74)(H,64,71)(H,66,76)(H,67,75)(H3,61,62,68)/t43-,44-,45-,46-,52?/m0/s1" COc1cc(C2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCC(=O)N[C@@H](CC(=O)OC3CCCCC3)C(=O)N[C@@H](CO)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc(OC)c1O COc1cc(C2c3[nH]c4ccccc4c3CC(C(=O)NC(CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCC(=O)NC(CC(=O)OC3CCCCC3)C(=O)NC(CO)C(=O)OCc3ccccc3)N2C(=O)OC(C)(C)C)cc(OC)c1O JTQKYSDUBMNCDJ-AHULXQNFSA-N . PDC_01627 Alanyl-oligovaline 1 - Phorphirine derivative conjugate 1 Investigative . 1639.111 . C98H119N13O10 275.75 1637.920287 15.6937 121 5 12 29 "InChI=1S/C98H119N13O10/c1-57(2)84(106(14)93(115)86(59(5)6)108(16)95(117)88(61(9)10)110(18)97(119)89(62(11)12)111(19)96(118)87(60(7)8)109(17)94(116)85(58(3)4)107(15)92(114)63(13)99-98(120)121-56-64-32-24-20-25-33-64)91(113)101-71-46-44-70(45-47-71)100-90(112)69-42-40-68(41-43-69)83-78-54-52-76(104-78)81(66-36-28-22-29-37-66)74-50-48-72(102-74)80(65-34-26-21-27-35-65)73-49-51-75(103-73)82(67-38-30-23-31-39-67)77-53-55-79(83)105-77/h20-43,48-55,57-63,70-71,84-89,104-105H,44-47,56H2,1-19H3,(H,99,120)(H,100,112)(H,101,113)/t63-,70-,71-,84-,85-,86-,87-,88-,89-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)N(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1 CC(NC(=O)OCc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C IDXCHSHCTBQBTC-WKQMFREYSA-N . PDC_01628 Alanyl-oligovaline 2 - Phorphirine derivative conjugate 1 Investigative . 1525.951 . C92H108N12O9 255.44 1524.836223 15.2107 113 5 11 26 "InChI=1S/C92H108N12O9/c1-54(2)80(100(12)88(108)82(56(5)6)102(14)90(110)84(58(9)10)104(16)91(111)83(57(7)8)103(15)89(109)81(55(3)4)101(13)87(107)59(11)93-92(112)113-53-60-29-21-17-22-30-60)86(106)95-67-43-41-66(42-44-67)94-85(105)65-39-37-64(38-40-65)79-74-51-49-72(98-74)77(62-33-25-19-26-34-62)70-47-45-68(96-70)76(61-31-23-18-24-32-61)69-46-48-71(97-69)78(63-35-27-20-28-36-63)73-50-52-75(79)99-73/h17-40,45-52,54-59,66-67,80-84,98-99H,41-44,53H2,1-16H3,(H,93,112)(H,94,105)(H,95,106)/t59-,66-,67-,80-,81-,82-,83-,84-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)N(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1 CC(NC(=O)OCc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C DVJVJDHDVGJWNF-XWVHDDMLSA-N . PDC_01629 Alanyl-oligovaline 3 - Phorphirine derivative conjugate 1 Investigative . 1299.631 . C80H86N10O7 214.82 1298.668095 14.2447 97 5 9 20 "InChI=1S/C80H86N10O7/c1-48(2)72(88(8)78(94)74(50(5)6)90(10)79(95)73(49(3)4)89(9)77(93)51(7)81-80(96)97-47-52-23-15-11-16-24-52)76(92)83-59-37-35-58(36-38-59)82-75(91)57-33-31-56(32-34-57)71-66-45-43-64(86-66)69(54-27-19-13-20-28-54)62-41-39-60(84-62)68(53-25-17-12-18-26-53)61-40-42-63(85-61)70(55-29-21-14-22-30-55)65-44-46-67(71)87-65/h11-34,39-46,48-51,58-59,72-74,86-87H,35-38,47H2,1-10H3,(H,81,96)(H,82,91)(H,83,92)/t51-,58-,59-,72-,73-,74-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)N(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1 CC(NC(=O)OCc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C PBIYERSCYIAHEO-POTAXZBVSA-N . PDC_01630 Alanyl-oligovaline 4 - Phorphirine derivative conjugate 1 Investigative . 1186.471 . C74H75N9O6 194.51 1185.584031 13.7617 89 5 8 17 "InChI=1S/C74H75N9O6/c1-45(2)68(82(6)73(87)69(46(3)4)83(7)72(86)47(5)75-74(88)89-44-48-20-12-8-13-21-48)71(85)77-55-34-32-54(33-35-55)76-70(84)53-30-28-52(29-31-53)67-62-42-40-60(80-62)65(50-24-16-10-17-25-50)58-38-36-56(78-58)64(49-22-14-9-15-23-49)57-37-39-59(79-57)66(51-26-18-11-19-27-51)61-41-43-63(67)81-61/h8-31,36-43,45-47,54-55,68-69,80-81H,32-35,44H2,1-7H3,(H,75,88)(H,76,84)(H,77,85)/t47-,54-,55-,68-,69-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)N(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1 CC(NC(=O)OCc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C KKYQKUGYLOKOOX-DURJXMCCSA-N . PDC_01631 Alanyl-oligovaline 5 - Phorphirine derivative conjugate 1 Investigative . 1073.311 . C68H64N8O5 174.2 1072.499967 13.2787 81 5 7 14 "InChI=1S/C68H64N8O5/c1-42(2)64(76(4)67(79)43(3)69-68(80)81-41-44-17-9-5-10-18-44)66(78)71-51-31-29-50(30-32-51)70-65(77)49-27-25-48(26-28-49)63-58-39-37-56(74-58)61(46-21-13-7-14-22-46)54-35-33-52(72-54)60(45-19-11-6-12-20-45)53-34-36-55(73-53)62(47-23-15-8-16-24-47)57-38-40-59(63)75-57/h5-28,33-40,42-43,50-51,64,74-75H,29-32,41H2,1-4H3,(H,69,80)(H,70,77)(H,71,78)/t43-,50-,51-,64-/m0/s1" CC(C)[C@@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)N(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1 CC(NC(=O)OCc1ccccc1)C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C KXFYVFUSGRDZMG-HMFDKMINSA-N . PDC_01632 Alanyl-oligovaline 5 - Phorphirine derivative conjugate 2 Investigative . 899.108 . C58H54N6O4 133.07 898.4206542 12.2666 68 3 6 10 "InChI=1S/C58H54N6O4/c1-35(2)54(57(67)68-58(4,5)6)64(7)56(66)36(3)59-55(65)41-25-23-40(24-26-41)53-48-33-31-46(62-48)51(38-19-13-9-14-20-38)44-29-27-42(60-44)50(37-17-11-8-12-18-37)43-28-30-45(61-43)52(39-21-15-10-16-22-39)47-32-34-49(53)63-47/h8-36,54,62-63H,1-7H3,(H,59,65)/t36-,54-/m0/s1" CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CC(NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N(C)C(C(=O)OC(C)(C)C)C(C)C QBDVBTYDZRDPPJ-ZFFLXVBBSA-N . PDC_01633 Alanyl-oligovaline 1 - Phorphirine derivative conjugate 2 Investigative . 2145.723 . C135H141N17O9 323.88 2144.109819 24.8343 161 7 13 32 "InChI=1S/C135H141N17O9/c1-78(2)121(129(155)138-96-60-58-95(59-61-96)137-128(154)94-56-52-92(53-57-94)120-111-76-72-107(145-111)117(89-46-34-24-35-47-89)103-68-64-99(141-103)114(86-40-28-21-29-41-86)100-65-69-104(142-100)118(90-48-36-25-37-49-90)108-73-77-112(120)146-108)147(14)131(157)123(80(5)6)149(16)133(159)125(82(9)10)151(18)135(161)126(83(11)12)152(19)134(160)124(81(7)8)150(17)132(158)122(79(3)4)148(15)130(156)84(13)136-127(153)93-54-50-91(51-55-93)119-109-74-70-105(143-109)115(87-42-30-22-31-43-87)101-66-62-97(139-101)113(85-38-26-20-27-39-85)98-63-67-102(140-98)116(88-44-32-23-33-45-88)106-71-75-110(119)144-106/h20-57,62-84,95-96,121-126,143-146H,58-61H2,1-19H3,(H,136,153)(H,137,154)(H,138,155)/t84-,95-,96-,121-,122-,123-,124-,125-,126-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)N(C)C(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CC(NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C VHHRQXXJPWJUAA-NOXJZLJISA-N . PDC_01634 Alanyl-oligovaline 2 - Phorphirine derivative conjugate 2 Investigative . 2032.563 . C129H130N16O8 303.57 2031.025755 24.3513 153 7 12 29 "InChI=1S/C129H130N16O8/c1-75(2)117(124(148)132-92-57-55-91(56-58-92)131-123(147)90-53-49-88(50-54-90)116-107-73-69-103(139-107)113(85-43-31-21-32-44-85)99-65-61-95(135-99)110(82-37-25-18-26-38-82)96-62-66-100(136-96)114(86-45-33-22-34-46-86)104-70-74-108(116)140-104)141(12)126(150)119(77(5)6)143(14)128(152)121(79(9)10)145(16)129(153)120(78(7)8)144(15)127(151)118(76(3)4)142(13)125(149)80(11)130-122(146)89-51-47-87(48-52-89)115-105-71-67-101(137-105)111(83-39-27-19-28-40-83)97-63-59-93(133-97)109(81-35-23-17-24-36-81)94-60-64-98(134-94)112(84-41-29-20-30-42-84)102-68-72-106(115)138-102/h17-54,59-80,91-92,117-121,137-140H,55-58H2,1-16H3,(H,130,146)(H,131,147)(H,132,148)/t80-,91-,92-,117-,118-,119-,120-,121-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)N(C)C(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CC(NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C GQTMBBFIWRYZSL-GFRJVWPZSA-N . PDC_01635 Alanyl-oligovaline 3 - Phorphirine derivative conjugate 2 Investigative . 1806.243 . C117H108N14O6 262.95 1804.857627 23.3853 137 7 10 23 "InChI=1S/C117H108N14O6/c1-69(2)109(114(134)120-84-51-49-83(50-52-84)119-113(133)82-47-43-80(44-48-82)108-99-67-63-95(127-99)105(77-37-25-15-26-38-77)91-59-55-87(123-91)102(74-31-19-12-20-32-74)88-56-60-92(124-88)106(78-39-27-16-28-40-78)96-64-68-100(108)128-96)129(8)116(136)111(71(5)6)131(10)117(137)110(70(3)4)130(9)115(135)72(7)118-112(132)81-45-41-79(42-46-81)107-97-65-61-93(125-97)103(75-33-21-13-22-34-75)89-57-53-85(121-89)101(73-29-17-11-18-30-73)86-54-58-90(122-86)104(76-35-23-14-24-36-76)94-62-66-98(107)126-94/h11-48,53-72,83-84,109-111,125-128H,49-52H2,1-10H3,(H,118,132)(H,119,133)(H,120,134)/t72-,83-,84-,109-,110-,111-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)N(C)C(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CC(NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C RWJNROJNHAFIHS-APKBTRKGSA-N . PDC_01636 Alanyl-oligovaline 4 - Phorphirine derivative conjugate 2 Investigative . 1693.083 . C111H97N13O5 242.64 1691.773563 22.9023 129 7 9 20 "InChI=1S/C111H97N13O5/c1-66(2)105(109(127)114-80-48-46-79(47-49-80)113-108(126)78-44-40-76(41-45-78)104-95-64-60-91(121-95)101(73-34-22-12-23-35-73)87-56-52-83(117-87)98(70-28-16-9-17-29-70)84-53-57-88(118-84)102(74-36-24-13-25-37-74)92-61-65-96(104)122-92)123(6)111(129)106(67(3)4)124(7)110(128)68(5)112-107(125)77-42-38-75(39-43-77)103-93-62-58-89(119-93)99(71-30-18-10-19-31-71)85-54-50-81(115-85)97(69-26-14-8-15-27-69)82-51-55-86(116-82)100(72-32-20-11-21-33-72)90-59-63-94(103)120-90/h8-45,50-68,79-80,105-106,119-122H,46-49H2,1-7H3,(H,112,125)(H,113,126)(H,114,127)/t68-,79-,80-,105-,106-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)N(C)C(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CC(NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C VPGHCCPTVROVJD-LUJXGWIASA-N . PDC_01637 Alanyl-oligovaline 6 - Phorphirine derivative conjugate Investigative . 2258.883 . C141H152N18O10 344.19 2257.193883 25.3173 169 7 14 35 "InChI=1S/C141H152N18O10/c1-81(2)125(134(162)144-100-63-61-99(62-64-100)143-133(161)98-59-55-96(56-60-98)124-115-79-75-111(151-115)121(93-49-37-27-38-50-93)107-71-67-103(147-107)118(90-43-31-24-32-44-90)104-68-72-108(148-104)122(94-51-39-28-40-52-94)112-76-80-116(124)152-112)153(16)136(164)127(83(5)6)155(18)138(166)129(85(9)10)157(20)140(168)131(87(13)14)159(22)141(169)130(86(11)12)158(21)139(167)128(84(7)8)156(19)137(165)126(82(3)4)154(17)135(163)88(15)142-132(160)97-57-53-95(54-58-97)123-113-77-73-109(149-113)119(91-45-33-25-34-46-91)105-69-65-101(145-105)117(89-41-29-23-30-42-89)102-66-70-106(146-102)120(92-47-35-26-36-48-92)110-74-78-114(123)150-110/h23-60,65-88,99-100,125-131,149-152H,61-64H2,1-22H3,(H,142,160)(H,143,161)(H,144,162)/t88-,99-,100-,125-,126-,127-,128-,129-,130-,131-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)N(C)C(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CC(NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C HGTMNBQLEPLQTC-LTNVAMAYSA-N . PDC_01638 Alanyl-oligovaline 7 - Phorphirine derivative conjugate Investigative . 1919.403 . C123H119N15O7 283.26 1917.941691 23.8683 145 7 11 26 "InChI=1S/C123H119N15O7/c1-72(2)113(119(141)126-88-54-52-87(53-55-88)125-118(140)86-50-46-84(47-51-86)112-103-70-66-99(133-103)109(81-40-28-18-29-41-81)95-62-58-91(129-95)106(78-34-22-15-23-35-78)92-59-63-96(130-92)110(82-42-30-19-31-43-82)100-67-71-104(112)134-100)135(10)121(143)115(74(5)6)137(12)123(145)116(75(7)8)138(13)122(144)114(73(3)4)136(11)120(142)76(9)124-117(139)85-48-44-83(45-49-85)111-101-68-64-97(131-101)107(79-36-24-16-25-37-79)93-60-56-89(127-93)105(77-32-20-14-21-33-77)90-57-61-94(128-90)108(80-38-26-17-27-39-80)98-65-69-102(111)132-98/h14-51,56-76,87-88,113-116,131-134H,52-55H2,1-13H3,(H,124,139)(H,125,140)(H,126,141)/t76-,87-,88-,113-,114-,115-,116-/m0/s1" CC(C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)N(C)C(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CC(NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C)C(C)C)C(C)C)C(C)C RDHTUBANUNBRNR-AHOWKRAWSA-N . PDC_01639 Alanyl-oligovaline 5 - Phorphirine derivative conjugate 3 Investigative . 1579.923 . C105H86N12O4 222.33 1578.689499 22.4193 121 7 8 17 "InChI=1S/C105H86N12O4/c1-63(2)101(117(4)105(121)64(3)106-102(118)73-39-35-71(36-40-73)99-89-59-55-85(113-89)95(67-27-15-7-16-28-67)81-51-47-77(109-81)93(65-23-11-5-12-24-65)78-48-52-82(110-78)96(68-29-17-8-18-30-68)86-56-60-90(99)114-86)104(120)108-76-45-43-75(44-46-76)107-103(119)74-41-37-72(38-42-74)100-91-61-57-87(115-91)97(69-31-19-9-20-32-69)83-53-49-79(111-83)94(66-25-13-6-14-26-66)80-50-54-84(112-80)98(70-33-21-10-22-34-70)88-58-62-92(100)116-88/h5-42,47-64,75-76,101,113-116H,43-46H2,1-4H3,(H,106,118)(H,107,119)(H,108,120)/t64-,75-,76-,101-/m0/s1" CC(C)[C@@H](C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)N(C)C(=O)[C@H](C)NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 CC(NC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N(C)C(C(=O)NC1CCC(NC(=O)c2ccc(-c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1)C(C)C ZGPRBWLQOVPYHG-DCFRIHOPSA-N . PDC_01640 FQGII - 9-Aminoacridine conjugate 1 Investigative . 1260.55 . C77H81N9O8 237.85 1259.620811 10.6174 94 8 10 29 "InChI=1S/C77H81N9O8/c1-5-50(3)69(74(91)79-46-45-78-71-60-39-23-25-41-63(60)81-64-42-26-24-40-61(64)71)85-75(92)70(51(4)6-2)84-68(88)48-80-72(89)65(43-44-67(87)86-77(53-29-13-8-14-30-53,54-31-15-9-16-32-54)55-33-17-10-18-34-55)82-73(90)66(47-52-27-11-7-12-28-52)83-76(93)94-49-62-58-37-21-19-35-56(58)57-36-20-22-38-59(57)62/h7-42,50-51,62,65-66,69-70H,5-6,43-49H2,1-4H3,(H,78,81)(H,79,91)(H,80,89)(H,82,90)(H,83,93)(H,84,88)(H,85,92)(H,86,87)/t50-,51-,65-,66-,69-,70-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)NCCNc1c2ccccc2nc2ccccc12)[C@@H](C)CC CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)NCCNc1c2ccccc2nc2ccccc12)C(C)CC UBJMYCLPXXYKLB-XSDHHYRGSA-N . PDC_01641 FQGIIX - 9-Aminoacridine conjugate Investigative . 1009.263 . C54H76N10O9 280.94 1008.579674 4.657 73 9 11 29 "InChI=1S/C54H76N10O9/c1-8-34(3)46(51(70)58-29-19-11-14-26-44(66)56-30-31-57-48-37-22-15-17-24-39(37)60-40-25-18-16-23-38(40)48)64-52(71)47(35(4)9-2)63-45(67)33-59-49(68)41(27-28-43(55)65)61-50(69)42(32-36-20-12-10-13-21-36)62-53(72)73-54(5,6)7/h10,12-13,15-18,20-25,34-35,41-42,46-47H,8-9,11,14,19,26-33H2,1-7H3,(H2,55,65)(H,56,66)(H,57,60)(H,58,70)(H,59,68)(H,61,69)(H,62,72)(H,63,67)(H,64,71)/t34-,35-,41-,42-,46-,47-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCCCCCC(=O)NCCNc1c2ccccc2nc2ccccc12)[C@@H](C)CC CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCCCCCC(=O)NCCNc1c2ccccc2nc2ccccc12)C(C)CC DLGWNNOWFFOZCE-IKSCQUMXSA-N . PDC_01642 GIIX - 9-Aminoacridine conjugate Investigative . 733.955 . C40H59N7O6 179.65 733.4526826 5.1792 53 6 8 20 "InChI=1S/C40H59N7O6/c1-8-26(3)34(47-38(51)35(27(4)9-2)46-33(49)25-44-39(52)53-40(5,6)7)37(50)43-22-16-10-11-21-32(48)41-23-24-42-36-28-17-12-14-19-30(28)45-31-20-15-13-18-29(31)36/h12-15,17-20,26-27,34-35H,8-11,16,21-25H2,1-7H3,(H,41,48)(H,42,45)(H,43,50)(H,44,52)(H,46,49)(H,47,51)/t26-,27-,34-,35-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCCCCCC(=O)NCCNc1c2ccccc2nc2ccccc12)[C@@H](C)CC CCC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCCCCCC(=O)NCCNc1c2ccccc2nc2ccccc12)C(C)CC LMAAELJZYKHNCM-AIYQPOGASA-N . PDC_01643 Tripeptide 86 - 9-Aminoacridine conjugate Investigative . 676.903 . C38H56N6O5 150.55 676.4312189 6.063 49 5 7 18 "InChI=1S/C38H56N6O5/c1-8-25(3)32(43-36(47)33(26(4)9-2)44-37(48)49-38(5,6)7)35(46)41-22-16-10-11-21-31(45)39-23-24-40-34-27-17-12-14-19-29(27)42-30-20-15-13-18-28(30)34/h12-15,17-20,25-26,32-33H,8-11,16,21-24H2,1-7H3,(H,39,45)(H,40,42)(H,41,46)(H,43,47)(H,44,48)/t25-,26-,32-,33-/m0/s1" CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCCCCCC(=O)NCCNc1c2ccccc2nc2ccccc12)[C@@H](C)CC CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCCCCCC(=O)NCCNc1c2ccccc2nc2ccccc12)C(C)CC SGKRNEWFOKEMSJ-SWWUGJJYSA-N . PDC_01644 FQGII - 9-Aminoacridine conjugate Investigative . 896.103 . C48H65N9O8 251.84 895.49561 3.9804 65 8 10 23 "InChI=1S/C48H65N9O8/c1-8-29(3)40(45(62)51-26-25-50-42-32-19-13-15-21-34(32)53-35-22-16-14-20-33(35)42)57-46(63)41(30(4)9-2)56-39(59)28-52-43(60)36(23-24-38(49)58)54-44(61)37(27-31-17-11-10-12-18-31)55-47(64)65-48(5,6)7/h10-22,29-30,36-37,40-41H,8-9,23-28H2,1-7H3,(H2,49,58)(H,50,53)(H,51,62)(H,52,60)(H,54,61)(H,55,64)(H,56,59)(H,57,63)/t29-,30-,36-,37-,40-,41-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCCNc1c2ccccc2nc2ccccc12)[C@@H](C)CC CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCCNc1c2ccccc2nc2ccccc12)C(C)CC LMARRVGZGLADAN-ZPKYTRLNSA-N . PDC_01645 Tripeptide 87 - 9-Aminoacridine conjugate Investigative . 620.795 . C34H48N6O5 150.55 620.3686186 4.5026 45 5 7 14 "InChI=1S/C34H48N6O5/c1-8-21(3)28(40-32(43)29(22(4)9-2)39-27(41)20-37-33(44)45-34(5,6)7)31(42)36-19-18-35-30-23-14-10-12-16-25(23)38-26-17-13-11-15-24(26)30/h10-17,21-22,28-29H,8-9,18-20H2,1-7H3,(H,35,38)(H,36,42)(H,37,44)(H,39,41)(H,40,43)/t21-,22-,28-,29-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCCNc1c2ccccc2nc2ccccc12)[C@@H](C)CC CCC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCCNc1c2ccccc2nc2ccccc12)C(C)CC IHMNFWWPJAZMHW-VXBCSTRESA-N . PDC_01646 Dipeptide 37 - 9-Aminoacridine conjugate Investigative . 563.743 . C32H45N5O4 121.45 563.3471549 5.3864 41 4 6 12 "InChI=1S/C32H45N5O4/c1-8-20(3)26(36-30(39)27(21(4)9-2)37-31(40)41-32(5,6)7)29(38)34-19-18-33-28-22-14-10-12-16-24(22)35-25-17-13-11-15-23(25)28/h10-17,20-21,26-27H,8-9,18-19H2,1-7H3,(H,33,35)(H,34,38)(H,36,39)(H,37,40)/t20-,21-,26-,27-/m0/s1" CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCCNc1c2ccccc2nc2ccccc12)[C@@H](C)CC CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NCCNc1c2ccccc2nc2ccccc12)C(C)CC LIPSCTHZRVBYHT-YDNHHRFVSA-N . PDC_01647 XYQWAVGHLM - Paclitaxel conjugate Investigative . 2168.409 . C108H134N16O30S 706.54 2166.917248 2.275 155 19 31 52 "InChI=1S/C108H134N16O30S/c1-55(2)44-73(98(140)119-70(93(110)135)42-43-155-12)121-100(142)76(47-66-51-111-54-114-66)118-83(132)52-113-101(143)86(56(3)4)123-94(136)58(6)115-97(139)75(46-65-50-112-69-31-23-22-30-68(65)69)122-96(138)71(36-38-80(109)129)120-99(141)74(45-61-32-34-67(127)35-33-61)117-81(130)39-37-72(102(144)145)116-82(131)40-41-84(133)152-89(87(62-24-16-13-17-25-62)124-95(137)63-26-18-14-19-27-63)104(147)151-77-49-108(148)92(153-103(146)64-28-20-15-21-29-64)90-106(11,78(128)48-79-107(90,53-149-79)154-60(8)126)91(134)88(150-59(7)125)85(57(77)5)105(108,9)10/h13-35,50-51,54-56,58,70-79,86-90,92,112,127-128,148H,36-49,52-53H2,1-12H3,(H2,109,129)(H2,110,135)(H,111,114)(H,113,143)(H,115,139)(H,116,131)(H,117,130)(H,118,132)(H,119,140)(H,120,141)(H,121,142)(H,122,138)(H,123,136)(H,124,137)(H,144,145)/t58-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,86-,87-,88+,89+,90-,92-,106+,107-,108+/m0/s1" CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC[C@H](NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)O)C(C)C)C(N)=O CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(NC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)O)C(C)C)C(N)=O PSPVOBSSKVGVHK-DNSSTLKWSA-N . PDC_01648 EYQWAVGHLM - Paclitaxel conjugate Investigative . 3253.712 . C160H206N30O40S2 1082.02 3251.444903 1.049 232 32 44 85 "InChI=1S/C160H206N30O40S2/c1-81(2)62-110(147(214)179-105(137(163)204)58-60-231-17)183-151(218)116(68-97-74-165-79-171-97)177-125(200)76-169-153(220)129(83(5)6)188-139(206)86(10)173-145(212)114(66-95-72-167-103-40-30-28-38-101(95)103)186-143(210)108(50-53-121(161)196)181-149(216)112(64-90-42-46-99(193)47-43-90)176-123(198)55-52-107(175-124(199)56-57-127(202)228-133(131(92-32-22-19-23-33-92)190-141(208)93-34-24-20-25-35-93)156(223)227-118-71-160(224)136(229-155(222)94-36-26-21-27-37-94)134-158(16,119(195)70-120-159(134,78-225-120)230-89(13)192)135(203)132(226-88(12)191)128(85(118)9)157(160,14)15)142(209)185-113(65-91-44-48-100(194)49-45-91)150(217)182-109(51-54-122(162)197)144(211)187-115(67-96-73-168-104-41-31-29-39-102(96)104)146(213)174-87(11)140(207)189-130(84(7)8)154(221)170-77-126(201)178-117(69-98-75-166-80-172-98)152(219)184-111(63-82(3)4)148(215)180-106(138(164)205)59-61-232-18/h19-49,72-75,79-84,86-87,105-120,129-134,136,167-168,193-195,224H,50-71,76-78H2,1-18H3,(H2,161,196)(H2,162,197)(H2,163,204)(H2,164,205)(H,165,171)(H,166,172)(H,169,220)(H,170,221)(H,173,212)(H,174,213)(H,175,199)(H,176,198)(H,177,200)(H,178,201)(H,179,214)(H,180,215)(H,181,216)(H,182,217)(H,183,218)(H,184,219)(H,185,209)(H,186,210)(H,187,211)(H,188,206)(H,189,207)(H,190,208)/t86-,87-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120+,129-,130-,131-,132+,133+,134-,136-,158+,159-,160+/m0/s1" CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC[C@H](NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)C(C)C)C(N)=O CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(NC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O)C(C)C)C(C)C)C(N)=O TWSIRZMPMYHZFZ-FAFNGLALSA-N . PDC_01649 GWS - DOTA conjugate 1 Investigative . 756.707 . C30H45N8O13P 308.7 756.2843701 -3.25 52 9 12 17 "InChI=1S/C30H45N8O13P/c31-29(46)24(19-51-52(48,49)50)34-30(47)23(13-20-14-32-22-4-2-1-3-21(20)22)33-25(39)15-35-5-7-36(16-26(40)41)9-11-38(18-28(44)45)12-10-37(8-6-35)17-27(42)43/h1-4,14,23-24,32H,5-13,15-19H2,(H2,31,46)(H,33,39)(H,34,47)(H,40,41)(H,42,43)(H,44,45)(H2,48,49,50)/t23-,24-/m0/s1" NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 NC(=O)C(COP(=O)(O)O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 WLWWMDRPXPFYQL-ZEQRLZLVSA-N . PDC_01650 GWS - DOTA conjugate 2 Investigative . 676.728 . C30H44N8O10 262.17 676.3180396 -3.367 48 8 11 15 "InChI=1S/C30H44N8O10/c31-29(47)24(19-39)34-30(48)23(13-20-14-32-22-4-2-1-3-21(20)22)33-25(40)15-35-5-7-36(16-26(41)42)9-11-38(18-28(45)46)12-10-37(8-6-35)17-27(43)44/h1-4,14,23-24,32,39H,5-13,15-19H2,(H2,31,47)(H,33,40)(H,34,48)(H,41,42)(H,43,44)(H,45,46)/t23-,24-/m0/s1" NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 XFTYULAVZNRTBX-ZEQRLZLVSA-N . PDC_01651 EGFLGC - Methotrexate conjugate Investigative . 931.05 . C42H54N14O9S 361.83 930.3918903 -1.4255 66 11 16 24 "InChI=1S/C42H54N14O9S/c1-22(2)15-28(40(64)48-19-32(58)51-30(21-66)36(44)61)53-41(65)29(16-23-7-5-4-6-8-23)50-31(57)18-47-39(63)27(13-14-33(59)60)52-38(62)24-9-11-26(12-10-24)56(3)20-25-17-46-37-34(49-25)35(43)54-42(45)55-37/h4-12,17,22,27-30,66H,13-16,18-21H2,1-3H3,(H2,44,61)(H,47,63)(H,48,64)(H,50,57)(H,51,58)(H,52,62)(H,53,65)(H,59,60)(H4,43,45,46,54,55)/t27-,28+,29+,30+/m1/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCC(=O)N[C@@H](CS)C(N)=O CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NCC(=O)NC(CS)C(N)=O NZMKDHRVNGHWAO-RYTSNQFKSA-N . PDC_01653 XGFLG - Methotrexate conjugate 1 Investigative . 931.05 . C42H54N14O9S 361.83 930.3918903 -1.4255 66 11 16 24 "InChI=1S/C42H54N14O9S/c1-22(2)15-28(39(62)48-19-33(59)51-30(21-66)36(44)60)53-40(63)29(16-23-7-5-4-6-8-23)50-32(58)18-46-31(57)14-13-27(41(64)65)52-38(61)24-9-11-26(12-10-24)56(3)20-25-17-47-37-34(49-25)35(43)54-42(45)55-37/h4-12,17,22,27-30,66H,13-16,18-21H2,1-3H3,(H2,44,60)(H,46,57)(H,48,62)(H,50,58)(H,51,59)(H,52,61)(H,53,63)(H,64,65)(H4,43,45,47,54,55)/t27-,28-,29-,30-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(N)=O CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)NCC(=O)NC(CS)C(N)=O ZINXSOGNSMBGPH-KRCBVYEFSA-N . PDC_01654 GPLGPAG - Doxorubicin conjugate 1 Investigative . 1315.397 . C67H78N8O20 404.5 1314.533237 0.9475 95 11 20 22 "InChI=1S/C67H78N8O20/c1-32(2)23-43(73-65(89)45-19-12-22-75(45)51(80)29-70-66(90)93-31-41-37-15-8-6-13-35(37)36-14-7-9-16-38(36)41)63(87)69-28-50(79)74-21-11-18-44(74)64(88)71-33(3)62(86)68-27-49(78)72-42-24-52(94-34(4)57(42)81)95-47-26-67(91,48(77)30-76)25-40-54(47)61(85)56-55(59(40)83)58(82)39-17-10-20-46(92-5)53(39)60(56)84/h6-10,13-17,20,32-34,41-45,47,52,57,76,81,83,85,91H,11-12,18-19,21-31H2,1-5H3,(H,68,86)(H,69,87)(H,70,90)(H,71,88)(H,72,78)(H,73,89)/t33-,34-,42-,43-,44-,45-,47-,52-,57+,67-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(C)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1 PPUWRXOVDPNIHV-XILRTHKTSA-N . PDC_01655 GPLGV - Doxorubicin conjugate 1 Investigative . 1189.282 . C62H72N6O18 355.09 1188.490309 2.4764 86 10 18 20 "InChI=1S/C62H72N6O18/c1-29(2)21-40(66-59(79)41-18-12-20-68(41)46(72)26-64-61(81)84-28-38-34-15-9-7-13-32(34)33-14-8-10-16-35(33)38)58(78)63-25-45(71)67-52(30(3)4)60(80)65-39-22-47(85-31(5)53(39)73)86-43-24-62(82,44(70)27-69)23-37-49(43)57(77)51-50(55(37)75)54(74)36-17-11-19-42(83-6)48(36)56(51)76/h7-11,13-17,19,29-31,38-41,43,47,52-53,69,73,75,77,82H,12,18,20-28H2,1-6H3,(H,63,78)(H,64,81)(H,65,80)(H,66,79)(H,67,71)/t31-,39-,40-,41-,43-,47-,52-,53+,62-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)C(O)C(C)O1 ZPTJHCUWWFWDQR-IKRUVKFYSA-N . PDC_01656 GPLG - Doxorubicin conjugate 1 Investigative . 1090.149 . C57H63N5O17 325.99 1089.421896 2.3356 79 9 17 17 "InChI=1S/C57H63N5O17/c1-27(2)19-37(61-55(73)38-16-10-18-62(38)43(66)24-59-56(74)77-26-35-31-13-7-5-11-29(31)30-12-6-8-14-32(30)35)54(72)58-23-42(65)60-36-20-44(78-28(3)49(36)67)79-40-22-57(75,41(64)25-63)21-34-46(40)53(71)48-47(51(34)69)50(68)33-15-9-17-39(76-4)45(33)52(48)70/h5-9,11-15,17,27-28,35-38,40,44,49,63,67,69,71,75H,10,16,18-26H2,1-4H3,(H,58,72)(H,59,74)(H,60,65)(H,61,73)/t28-,36-,37-,38-,40-,44-,49+,57-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1 NUTIBXCAFUUUSP-SNFCGRHGSA-N . PDC_01657 GPLGPAG - Doxorubicin conjugate Investigative . 1093.154 . C52H68N8O18 392.19 1092.465157 -2.6325 78 11 19 19 "InChI=1S/C52H68N8O18/c1-23(2)15-29(58-51(74)31-11-7-13-59(31)36(64)19-53)49(72)55-21-37(65)60-14-8-10-30(60)50(73)56-24(3)48(71)54-20-35(63)57-28-16-38(77-25(4)43(28)66)78-33-18-52(75,34(62)22-61)17-27-40(33)47(70)42-41(45(27)68)44(67)26-9-6-12-32(76-5)39(26)46(42)69/h6,9,12,23-25,28-31,33,38,43,61,66,68,70,75H,7-8,10-11,13-22,53H2,1-5H3,(H,54,71)(H,55,72)(H,56,73)(H,57,63)(H,58,74)/t24-,25-,28-,29-,30-,31-,33-,38-,43+,52-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(C)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CN)C(O)C(C)O1 GPRYMFJZIXHAGZ-KCZPODFOSA-N . PDC_01658 GPLGV - Doxorubicin conjugate 2 Investigative . 967.039 . C47H62N6O16 342.78 966.4222299 -1.1036 69 10 17 17 "InChI=1S/C47H62N6O16/c1-20(2)13-26(51-45(64)27-10-8-12-53(27)32(57)17-48)44(63)49-18-31(56)52-38(21(3)4)46(65)50-25-14-33(68-22(5)39(25)58)69-29-16-47(66,30(55)19-54)15-24-35(29)43(62)37-36(41(24)60)40(59)23-9-7-11-28(67-6)34(23)42(37)61/h7,9,11,20-22,25-27,29,33,38-39,54,58,60,62,66H,8,10,12-19,48H2,1-6H3,(H,49,63)(H,50,65)(H,51,64)(H,52,56)/t22-,25-,26-,27-,29-,33-,38-,39+,47-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN)C(C)C)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CN)C(C)C)C(O)C(C)O1 VZHOMXIOPUBNGX-XSJGNUNTSA-N . PDC_01659 GPLG - Doxorubicin conjugate 2 Investigative . 867.906 . C42H53N5O15 313.68 867.353816 -1.2444 62 9 16 14 "InChI=1S/C42H53N5O15/c1-18(2)11-23(46-41(58)24-8-6-10-47(24)29(51)15-43)40(57)44-16-28(50)45-22-12-30(61-19(3)35(22)52)62-26-14-42(59,27(49)17-48)13-21-32(26)39(56)34-33(37(21)54)36(53)20-7-5-9-25(60-4)31(20)38(34)55/h5,7,9,18-19,22-24,26,30,35,48,52,54,56,59H,6,8,10-17,43H2,1-4H3,(H,44,57)(H,45,50)(H,46,58)/t19-,22-,23-,24-,26-,30-,35+,42-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CN)C(O)C(C)O1 QNIZDEDBAQNVEI-RAFTYYATSA-N . PDC_01660 Penetratin fragment - Paclitaxel conjugate Investigative . 2139.533 . C103H143N21O25S2 755.2 2138.000541 0.13424 151 22 33 57 "InChI=1S/C103H143N21O25S2/c1-56-73(146-97(142)81(129)80(59-27-11-8-12-28-59)123-87(132)60-29-13-9-14-30-60)52-103(143)85(148-96(141)61-31-15-10-16-32-61)83-101(6,84(130)82(145-57(2)125)79(56)100(103,4)5)75(51-76-102(83,55-144-76)149-58(3)126)147-78(128)40-47-124-77(127)50-74(95(124)140)151-54-64(107)88(133)117-69(38-25-45-113-98(109)110)90(135)119-70(39-26-46-114-99(111)112)91(136)121-71(41-48-150-7)93(138)118-68(37-21-24-44-106)92(137)122-72(49-62-53-115-65-34-18-17-33-63(62)65)94(139)120-67(36-20-23-43-105)89(134)116-66(86(108)131)35-19-22-42-104/h8-18,27-34,53,64,66-76,80-83,85,115,129,143H,19-26,35-52,54-55,104-107H2,1-7H3,(H2,108,131)(H,116,134)(H,117,133)(H,118,138)(H,119,135)(H,120,139)(H,121,136)(H,122,137)(H,123,132)(H4,109,110,113)(H4,111,112,114)/t64-,66-,67-,68-,69-,70-,71-,72-,73-,74?,75-,76+,80-,81+,82+,83-,85-,101+,102-,103+/m0/s1" CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5ccccc5)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]23C)C4(C)C)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O CSCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CSC1CC(=O)N(CCC(=O)OC2CC3OCC3(OC(C)=O)C3C(OC(=O)c4ccccc4)C4(O)CC(OC(=O)C(O)C(NC(=O)c5ccccc5)c5ccccc5)C(C)=C(C(OC(C)=O)C(=O)C23C)C4(C)C)C1=O)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O KNYRTHYZAJTVKR-ZFMVLTOZSA-N . PDC_01663 Penetratin - Paclitaxel conjugate 1 Investigative . 3354.958 . C161H229N37O38S2 1244.29 3352.656568 -2.04569 238 39 47 99 "InChI=1S/C161H229N37O38S2/c1-12-86(3)126(196-144(218)109(61-63-121(168)202)186-136(210)105(57-38-70-176-155(170)171)181-135(209)99(166)84-238-117-79-123(204)198(151(117)225)73-64-124(205)234-118-80-119-160(85-231-119,236-90(7)200)131-133(235-153(228)94-47-24-17-25-48-94)161(230)81-116(88(5)125(158(161,8)9)130(232-89(6)199)132(207)159(118,131)10)233-154(229)129(206)128(92-43-20-15-21-44-92)197-134(208)93-45-22-16-23-46-93)149(223)189-104(55-32-36-68-164)143(217)195-127(87(4)13-2)150(224)194-114(77-96-83-180-101-52-29-27-50-98(96)101)147(221)191-112(75-91-41-18-14-19-42-91)145(219)187-108(60-62-120(167)201)141(215)193-115(78-122(169)203)148(222)185-107(59-40-72-178-157(174)175)137(211)183-106(58-39-71-177-156(172)173)138(212)188-110(65-74-237-11)142(216)182-103(54-31-35-67-163)140(214)192-113(76-95-82-179-100-51-28-26-49-97(95)100)146(220)184-102(53-30-34-66-162)139(213)190-111(152(226)227)56-33-37-69-165/h14-29,41-52,82-83,86-87,99,102-119,126-131,133,179-180,206,230H,12-13,30-40,53-81,84-85,162-166H2,1-11H3,(H2,167,201)(H2,168,202)(H2,169,203)(H,181,209)(H,182,216)(H,183,211)(H,184,220)(H,185,222)(H,186,210)(H,187,219)(H,188,212)(H,189,223)(H,190,213)(H,191,221)(H,192,214)(H,193,215)(H,194,224)(H,195,217)(H,196,218)(H,197,208)(H,226,227)(H4,170,171,176)(H4,172,173,177)(H4,174,175,178)/t86-,87-,99-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117?,118-,119+,126-,127-,128-,129+,130+,131-,133-,159+,160-,161+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5ccccc5)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]23C)C4(C)C)C1=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CSC1CC(=O)N(CCC(=O)OC2CC3OCC3(OC(C)=O)C3C(OC(=O)c4ccccc4)C4(O)CC(OC(=O)C(O)C(NC(=O)c5ccccc5)c5ccccc5)C(C)=C(C(OC(C)=O)C(=O)C23C)C4(C)C)C1=O)C(C)CC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O BUFRJJNSXLBZLY-CHCOBEPHSA-N . PDC_01664 Penetratin - Paclitaxel conjugate 2 Investigative . 3353.974 . C161H230N38O37S2 1250.08 3351.672552 -2.64499 238 39 47 99 "InChI=1S/C161H230N38O37S2/c1-12-86(3)126(197-145(220)110(61-63-121(168)204)188-138(213)106(57-38-70-177-155(171)172)183-136(211)99(166)84-238-117-79-123(206)199(152(117)227)73-64-124(207)234-130(128(92-43-20-15-21-44-92)198-135(210)93-45-22-16-23-46-93)154(229)233-116-81-161(230)133(235-153(228)94-47-24-17-25-48-94)131-159(10,118(202)80-119-160(131,85-231-119)236-90(7)201)132(208)129(232-89(6)200)125(88(116)5)158(161,8)9)150(225)191-105(56-33-37-69-165)144(219)196-127(87(4)13-2)151(226)195-114(77-96-83-181-101-52-29-27-50-98(96)101)148(223)192-112(75-91-41-18-14-19-42-91)146(221)189-109(60-62-120(167)203)142(217)194-115(78-122(169)205)149(224)187-108(59-40-72-179-157(175)176)139(214)185-107(58-39-71-178-156(173)174)140(215)190-111(65-74-237-11)143(218)184-104(55-32-36-68-164)141(216)193-113(76-95-82-180-100-51-28-26-49-97(95)100)147(222)186-103(54-31-35-67-163)137(212)182-102(134(170)209)53-30-34-66-162/h14-29,41-52,82-83,86-87,99,102-119,126-131,133,180-181,202,230H,12-13,30-40,53-81,84-85,162-166H2,1-11H3,(H2,167,203)(H2,168,204)(H2,169,205)(H2,170,209)(H,182,212)(H,183,211)(H,184,218)(H,185,214)(H,186,222)(H,187,224)(H,188,213)(H,189,221)(H,190,215)(H,191,225)(H,192,223)(H,193,216)(H,194,217)(H,195,226)(H,196,219)(H,197,220)(H,198,210)(H4,171,172,177)(H4,173,174,178)(H4,175,176,179)/t86-,87-,99-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117?,118-,119+,126-,127-,128-,129+,130+,131-,133-,159+,160-,161+/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C1=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CSC1CC(=O)N(CCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)C(NC(=O)c2ccccc2)c2ccccc2)C1=O)C(C)CC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O CGYPKFITRFSDAL-CHCOBEPHSA-N . PDC_01666 XASXQSL - Doxorubicin conjugate 1 Investigative . 1396.465 . C65H89N9O25 545.14 1395.596959 -3.8193 99 17 24 31 "InChI=1S/C65H89N9O25/c1-28(2)19-37(60(91)69-36-21-47(98-30(4)53(36)84)99-42-23-65(96,43(79)27-77)22-34-49(42)57(88)51-50(55(34)86)54(85)33-13-9-14-41(97-5)48(33)56(51)87)70-61(92)38(25-75)72-59(90)35(17-18-44(66)80)68-64(95)52(31-11-7-6-8-12-31)73-62(93)39(26-76)71-58(89)29(3)67-63(94)40-20-32(78)24-74(40)45(81)15-10-16-46(82)83/h9,13-14,28-32,35-40,42,47,52-53,75-78,84,86,88,96H,6-8,10-12,15-27H2,1-5H3,(H2,66,80)(H,67,94)(H,68,95)(H,69,91)(H,70,92)(H,71,89)(H,72,90)(H,73,93)(H,82,83)/t29-,30-,32+,35-,36-,37-,38-,39-,40-,42-,47-,52-,53+,65-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCCC(=O)O)C2CCCCC2)C(O)C(C)O1 CZXGBIFEWYVYJY-NPLULESDSA-N . PDC_01667 GRKKRRQRRRPPQ - Porphine derivative conjugate Investigative . 3077.468 . C142H206N42O36 1251.65 3075.557991 -4.74208 220 41 43 106 "InChI=1S/C142H206N42O36/c143-51-3-1-13-102(127(199)176-103(14-2-4-52-144)128(200)177-104(16-6-54-163-138(150)151)129(201)178-106(18-8-56-165-140(154)155)131(203)181-108(48-50-113(146)186)133(205)180-105(17-7-55-164-139(152)153)130(202)179-107(19-9-57-166-141(156)157)132(204)182-109(20-10-58-167-142(158)159)135(207)184-62-12-22-111(184)136(208)183-61-11-21-110(183)134(206)174-100(125(147)197)47-49-112(145)185)175-126(198)101(15-5-53-162-137(148)149)173-114(187)77-168-116(189)79-216-78-115(188)160-59-63-209-65-67-211-69-71-213-73-75-215-76-74-214-72-70-212-68-66-210-64-60-161-117(190)80-217-88-31-23-84(24-32-88)121-92-39-41-94(169-92)122(85-25-33-89(34-26-85)218-81-118(191)192)96-43-45-98(171-96)124(87-29-37-91(38-30-87)220-83-120(195)196)99-46-44-97(172-99)123(95-42-40-93(121)170-95)86-27-35-90(36-28-86)219-82-119(193)194/h23-46,100-111,169-170H,1-22,47-83,143-144H2,(H2,145,185)(H2,146,186)(H2,147,197)(H,160,188)(H,161,190)(H,168,189)(H,173,187)(H,174,206)(H,175,198)(H,176,199)(H,177,200)(H,178,201)(H,179,202)(H,180,205)(H,181,203)(H,182,204)(H,191,192)(H,193,194)(H,195,196)(H4,148,149,162)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)/t100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3ccc([nH]3)c(-c3ccc(OCC(=O)O)cc3)c3nc(c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O N=C(N)NCCCC(NC(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3ccc([nH]3)c(-c3ccc(OCC(=O)O)cc3)c3nc(c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(N)=O NLXLMKVGEUGURT-GETDLKIWSA-N . PDC_01668 GPKKKRKV - Porphine derivative conjugate 1 Investigative . 2298.627 . C114H156N22O29 771.3 2297.140857 3.39437 165 22 33 80 "InChI=1S/C114H156N22O29/c1-72(2)106(107(119)147)135-112(152)92(16-6-10-46-118)132-111(151)93(17-11-47-124-114(120)121)133-109(149)90(14-4-8-44-116)130-108(148)89(13-3-7-43-115)131-110(150)91(15-5-9-45-117)134-113(153)94-18-12-50-136(94)98(140)65-125-96(138)67-161-66-95(137)122-48-51-154-53-55-156-57-59-158-61-63-160-64-62-159-60-58-157-56-54-155-52-49-123-97(139)68-162-77-27-19-73(20-28-77)102-81-35-37-83(126-81)103(74-21-29-78(30-22-74)163-69-99(141)142)85-39-41-87(128-85)105(76-25-33-80(34-26-76)165-71-101(145)146)88-42-40-86(129-88)104(84-38-36-82(102)127-84)75-23-31-79(32-24-75)164-70-100(143)144/h19-42,72,89-94,106,126-127H,3-18,43-71,115-118H2,1-2H3,(H2,119,147)(H,122,137)(H,123,139)(H,125,138)(H,130,148)(H,131,150)(H,132,151)(H,133,149)(H,134,153)(H,135,152)(H,141,142)(H,143,144)(H,145,146)(H4,120,121,124)/t89-,90-,91-,92-,93-,94-,106-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3ccc([nH]3)c(-c3ccc(OCC(=O)O)cc3)c3nc(c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3ccc([nH]3)c(-c3ccc(OCC(=O)O)cc3)c3nc(c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O NNUPZYXDXDAWQU-ZFLOOJQXSA-N . PDC_01669 PPQ - Porphine derivative conjugate Investigative . 2767.257 . C132H192N42O25 1093.6 2765.50438 -2.70538 199 38 35 91 "InChI=1S/C132H192N42O25/c133-54-12-10-28-95(117(183)166-96(29-11-13-55-134)118(184)167-97(31-15-57-152-128(140)141)119(185)168-99(33-17-59-154-130(144)145)121(187)171-101(51-53-106(136)176)123(189)170-98(32-16-58-153-129(142)143)120(186)169-100(34-18-60-155-131(146)147)122(188)172-102(35-19-61-156-132(148)149)125(191)174-64-21-37-104(174)126(192)173-63-20-36-103(173)124(190)164-93(115(137)181)50-52-105(135)175)165-116(182)94(30-14-56-151-127(138)139)163-107(177)76-157-109(179)77-198-75-74-197-73-72-196-71-70-195-69-68-194-67-66-193-65-62-150-108(178)78-199-79-110(180)158-84-40-38-83(39-41-84)114-91-48-46-89(161-91)112(81-24-6-2-7-25-81)87-44-42-85(159-87)111(80-22-4-1-5-23-80)86-43-45-88(160-86)113(82-26-8-3-9-27-82)90-47-49-92(114)162-90/h1-9,22-27,38-49,93-104,161-162H,10-21,28-37,50-79,133-134H2,(H2,135,175)(H2,136,176)(H2,137,181)(H,150,178)(H,157,179)(H,158,180)(H,163,177)(H,164,190)(H,165,182)(H,166,183)(H,167,184)(H,168,185)(H,169,186)(H,170,189)(H,171,187)(H,172,188)(H4,138,139,151)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O N=C(N)NCCCC(NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(N)=O ZIDWIBCYYMRFMJ-NVCGTYQQSA-N . PDC_01670 GRRRRRRRR - Porphine derivative conjugate Investigative . 2373.773 . C112H161N39O20 974.57 2372.278009 -1.32014 171 38 29 79 "InChI=1S/C112H161N39O20/c113-105(114)130-44-10-24-81(97(156)145-82(25-11-45-131-106(115)116)98(157)146-83(26-12-46-132-107(117)118)99(158)147-84(27-13-47-133-108(119)120)100(159)148-85(28-14-48-134-109(121)122)101(160)149-86(29-15-49-135-110(123)124)102(161)150-87(30-16-50-136-111(125)126)103(162)151-88(104(163)164)31-17-51-137-112(127)128)144-89(152)64-138-91(154)65-170-63-62-169-61-60-168-59-58-167-57-56-166-55-54-165-53-52-129-90(153)66-171-67-92(155)139-72-34-32-71(33-35-72)96-79-42-40-77(142-79)94(69-20-6-2-7-21-69)75-38-36-73(140-75)93(68-18-4-1-5-19-68)74-37-39-76(141-74)95(70-22-8-3-9-23-70)78-41-43-80(96)143-78/h1-9,18-23,32-43,81-88,140,142H,10-17,24-31,44-67H2,(H,129,153)(H,138,154)(H,139,155)(H,144,152)(H,145,156)(H,146,157)(H,147,158)(H,148,159)(H,149,160)(H,150,161)(H,151,162)(H,163,164)(H4,113,114,130)(H4,115,116,131)(H4,117,118,132)(H4,119,120,133)(H4,121,122,134)(H4,123,124,135)(H4,125,126,136)(H4,127,128,137)/t81-,82-,83-,84-,85-,86-,87-,88-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc2C=C4)C=C3)cc1)C(=O)O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O RJTSQFUOZFTCBQ-AMSGCXRISA-N . PDC_01671 GPKKKRKV - Porphine derivative conjugate 2 Investigative . 1988.416 . C104H142N22O18 613.25 1987.087246 5.43107 144 19 25 65 "InChI=1S/C104H142N22O18/c1-68(2)96(97(109)131)125-102(136)85(31-15-19-49-108)122-101(135)86(32-20-50-113-104(110)111)123-99(133)83(29-13-17-47-106)120-98(132)82(28-12-16-46-105)121-100(134)84(30-14-18-48-107)124-103(137)87-33-21-52-126(87)91(130)64-114-89(128)65-143-63-62-142-61-60-141-59-58-140-57-56-139-55-54-138-53-51-112-88(127)66-144-67-90(129)115-73-36-34-72(35-37-73)95-80-44-42-78(118-80)93(70-24-8-4-9-25-70)76-40-38-74(116-76)92(69-22-6-3-7-23-69)75-39-41-77(117-75)94(71-26-10-5-11-27-71)79-43-45-81(95)119-79/h3-11,22-27,34-45,68,82-87,96,118-119H,12-21,28-33,46-67,105-108H2,1-2H3,(H2,109,131)(H,112,127)(H,114,128)(H,115,129)(H,120,132)(H,121,134)(H,122,135)(H,123,133)(H,124,137)(H,125,136)(H4,110,111,113)/t82-,83-,84-,85-,86-,87-,96-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O RXBKHFQWBBYTID-NYELTZJJSA-N . PDC_01672 "CGYGPKKKRKVGG - N-[5-[(6-chloro-2-methoxy-9-acridinyl)amino]pentyl]-4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-cyclohexanecarboxamide conjugate" Investigative . 1940.782 . C91H139ClN24O19S 690.57 1939.005757 -0.93963 136 23 27 61 "InChI=1S/C91H139ClN24O19S/c1-53(2)78(89(133)105-47-73(118)103-50-77(122)123)114-87(131)67(20-8-12-38-96)111-86(130)68(21-15-41-102-91(98)99)112-84(128)65(18-6-10-36-94)109-83(127)64(17-5-9-35-93)110-85(129)66(19-7-11-37-95)113-88(132)71-22-16-42-115(71)76(121)49-106-82(126)70(43-54-25-30-58(117)31-26-54)108-74(119)48-104-81(125)62(97)52-136-72-46-75(120)116(90(72)134)51-55-23-27-56(28-24-55)80(124)101-40-14-4-13-39-100-79-60-33-29-57(92)44-69(60)107-63-34-32-59(135-3)45-61(63)79/h25-26,29-34,44-45,53,55-56,62,64-68,70-72,78,117H,4-24,27-28,35-43,46-52,93-97H2,1-3H3,(H,100,107)(H,101,124)(H,103,118)(H,104,125)(H,105,133)(H,106,126)(H,108,119)(H,109,127)(H,110,129)(H,111,130)(H,112,128)(H,113,132)(H,114,131)(H,122,123)(H4,98,99,102)/t55?,56?,62-,64-,65-,66-,67-,68-,70-,71-,72?,78-/m0/s1" COc1ccc2nc3cc(Cl)ccc3c(NCCCCCNC(=O)C3CCC(CN4C(=O)CC(SC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C)C4=O)CC3)c2c1 COc1ccc2nc3cc(Cl)ccc3c(NCCCCCNC(=O)C3CCC(CN4C(=O)CC(SCC(N)C(=O)NCC(=O)NC(Cc5ccc(O)cc5)C(=O)NCC(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)C)C4=O)CC3)c2c1 LZGULAFZXWOQCK-JDUSATIYSA-N . PDC_01673 "CGYGPKKKRKVGG - N-[5-[[3-[(6-chloro-2-methoxy-9-acridinyl)amino]-1-oxopropyl]amino]pentyl]-4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-cyclohexanecarboxamide conjugate" Investigative . 2011.861 . C94H144ClN25O20S 719.67 2010.042871 -1.43333 141 24 28 64 "InChI=1S/C94H144ClN25O20S/c1-55(2)81(92(138)109-49-76(123)107-52-80(127)128)118-90(136)69(20-8-12-39-99)115-89(135)70(21-15-42-106-94(101)102)116-87(133)67(18-6-10-37-97)113-86(132)66(17-5-9-36-96)114-88(134)68(19-7-11-38-98)117-91(137)73-22-16-44-119(73)79(126)51-110-85(131)72(45-56-25-30-60(121)31-26-56)112-77(124)50-108-84(130)64(100)54-141-74-48-78(125)120(93(74)139)53-57-23-27-58(28-24-57)83(129)105-41-14-4-13-40-103-75(122)35-43-104-82-62-33-29-59(95)46-71(62)111-65-34-32-61(140-3)47-63(65)82/h25-26,29-34,46-47,55,57-58,64,66-70,72-74,81,121H,4-24,27-28,35-45,48-54,96-100H2,1-3H3,(H,103,122)(H,104,111)(H,105,129)(H,107,123)(H,108,130)(H,109,138)(H,110,131)(H,112,124)(H,113,132)(H,114,134)(H,115,135)(H,116,133)(H,117,137)(H,118,136)(H,127,128)(H4,101,102,106)/t57?,58?,64-,66-,67-,68-,69-,70-,72-,73-,74?,81-/m0/s1" COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)NCCCCCNC(=O)C3CCC(CN4C(=O)CC(SC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C)C4=O)CC3)c2c1 COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)NCCCCCNC(=O)C3CCC(CN4C(=O)CC(SCC(N)C(=O)NCC(=O)NC(Cc5ccc(O)cc5)C(=O)NCC(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)C)C4=O)CC3)c2c1 ZUHJMFAVHHICEL-JQTSGAKISA-N . PDC_01674 "CGYGPKKKRKVGG - N-[5-[[12-[(6-chloro-2-methoxy-9-acridinyl)amino]-1-oxododecyl]amino]pentyl]-4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-cyclohexanecarboxamide conjugate" Investigative . 2096.023 . C100H156ClN25O20S 719.67 2094.136771 0.90727 147 24 28 70 "InChI=1S/C100H156ClN25O20S/c1-61(2)87(98(144)115-55-82(129)113-58-86(133)134)124-96(142)75(26-15-19-45-105)121-95(141)76(27-21-47-112-100(107)108)122-93(139)73(24-13-17-43-103)119-92(138)72(23-12-16-42-102)120-94(140)74(25-14-18-44-104)123-97(143)79-28-22-50-125(79)85(132)57-116-91(137)78(51-62-32-37-66(127)38-33-62)118-83(130)56-114-90(136)70(106)60-147-80-54-84(131)126(99(80)145)59-63-30-34-64(35-31-63)89(135)111-49-48-109-81(128)29-11-9-7-5-4-6-8-10-20-46-110-88-68-40-36-65(101)52-77(68)117-71-41-39-67(146-3)53-69(71)88/h32-33,36-41,52-53,61,63-64,70,72-76,78-80,87,127H,4-31,34-35,42-51,54-60,102-106H2,1-3H3,(H,109,128)(H,110,117)(H,111,135)(H,113,129)(H,114,136)(H,115,144)(H,116,137)(H,118,130)(H,119,138)(H,120,140)(H,121,141)(H,122,139)(H,123,143)(H,124,142)(H,133,134)(H4,107,108,112)/t63?,64?,70-,72-,73-,74-,75-,76-,78-,79-,80?,87-/m0/s1" COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCC(=O)NCCNC(=O)C3CCC(CN4C(=O)CC(SC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C)C4=O)CC3)c2c1 COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCC(=O)NCCNC(=O)C3CCC(CN4C(=O)CC(SCC(N)C(=O)NCC(=O)NC(Cc5ccc(O)cc5)C(=O)NCC(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)C)C4=O)CC3)c2c1 MTKPZBDFIBRYIN-OHJMGDFSSA-N . PDC_01675 "CGYGPKKKRKVGG - N-[2-[[12-[(6-chloro-2-methoxy-9-acridinyl)amino]-1-oxododecyl]amino]ethyl]-4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-cyclohexanecarboxamide conjugate" Investigative . 2138.104 . C103H162ClN25O20S 719.67 2136.183721 2.07757 150 24 28 73 "InChI=1S/C103H162ClN25O20S/c1-64(2)90(101(147)118-58-85(132)116-61-89(136)137)127-99(145)78(29-16-20-48-108)124-98(144)79(30-24-52-115-103(110)111)125-96(142)76(27-14-18-46-106)122-95(141)75(26-13-17-45-105)123-97(143)77(28-15-19-47-107)126-100(146)82-31-25-53-128(82)88(135)60-119-94(140)81(54-65-35-40-69(130)41-36-65)121-86(133)59-117-93(139)73(109)63-150-83-57-87(134)129(102(83)148)62-66-33-37-67(38-34-66)92(138)114-51-23-11-22-49-112-84(131)32-12-9-7-5-4-6-8-10-21-50-113-91-71-43-39-68(104)55-80(71)120-74-44-42-70(149-3)56-72(74)91/h35-36,39-44,55-56,64,66-67,73,75-79,81-83,90,130H,4-34,37-38,45-54,57-63,105-109H2,1-3H3,(H,112,131)(H,113,120)(H,114,138)(H,116,132)(H,117,139)(H,118,147)(H,119,140)(H,121,133)(H,122,141)(H,123,143)(H,124,144)(H,125,142)(H,126,146)(H,127,145)(H,136,137)(H4,110,111,115)/t66?,67?,73-,75-,76-,77-,78-,79-,81-,82-,83?,90-/m0/s1" COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCC(=O)NCCCCCNC(=O)C3CCC(CN4C(=O)CC(SC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C)C4=O)CC3)c2c1 COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCC(=O)NCCCCCNC(=O)C3CCC(CN4C(=O)CC(SCC(N)C(=O)NCC(=O)NC(Cc5ccc(O)cc5)C(=O)NCC(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)C)C4=O)CC3)c2c1 CEWQWUZRVBPWJG-QFEAFOLISA-N . PDC_01676 Tripeptide 88 - Porphyrin derivative conjugate 1 Investigative . 1428.743 . C82H97N11O12 326.05 1427.731818 15.0564 105 10 13 30 "InChI=1S/C82H97N11O12/c1-80(2,3)103-77(100)83-49-22-19-32-65(74(96)92-66(33-20-23-50-84-78(101)104-81(4,5)6)75(97)93-67(76(98)99)34-21-24-51-85-79(102)105-82(7,8)9)91-69(95)36-25-35-68(94)86-56-39-37-55(38-40-56)73-63-47-45-61(89-63)71(53-28-15-11-16-29-53)59-43-41-57(87-59)70(52-26-13-10-14-27-52)58-42-44-60(88-58)72(54-30-17-12-18-31-54)62-46-48-64(73)90-62/h10-18,26-31,37-48,65-67,89-90H,19-25,32-36,49-51H2,1-9H3,(H,83,100)(H,84,101)(H,85,102)(H,86,94)(H,91,95)(H,92,96)(H,93,97)(H,98,99)/t65-,66-,67-/m0/s1" CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O CC(C)(C)OC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O AJEBTZOBXXHWNI-HAVWHVHFSA-N . PDC_01677 Dipeptide 38 - Porphyrin derivative conjugate 1 Investigative . 1200.451 . C71H77N9O9 258.62 1199.584425 13.8766 89 8 10 23 "InChI=1S/C71H77N9O9/c1-70(2,3)88-68(86)72-43-18-16-27-58(66(83)80-59(67(84)85)28-17-19-44-73-69(87)89-71(4,5)6)79-61(82)30-20-29-60(81)74-49-33-31-48(32-34-49)65-56-41-39-54(77-56)63(46-23-12-8-13-24-46)52-37-35-50(75-52)62(45-21-10-7-11-22-45)51-36-38-53(76-51)64(47-25-14-9-15-26-47)55-40-42-57(65)78-55/h7-15,21-26,31-42,58-59,77-78H,16-20,27-30,43-44H2,1-6H3,(H,72,86)(H,73,87)(H,74,81)(H,79,82)(H,80,83)(H,84,85)/t58-,59-/m0/s1" CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O CC(C)(C)OC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O CXZPUSWWPZLTHT-LYJOYROPSA-N . PDC_01678 Tetrapeptide 44 - Porphyrin derivative conjugate Investigative . 1339.625 . C73H86N20O6 457.67 1338.70392 6.77571 99 18 12 33 "InChI=1S/C73H86N20O6/c74-40-11-10-22-59(69(98)91-57(67(75)96)23-13-41-82-71(76)77)92-70(99)60(25-15-43-84-73(80)81)93-68(97)58(24-14-42-83-72(78)79)90-62(95)27-12-26-61(94)85-48-30-28-47(29-31-48)66-55-38-36-53(88-55)64(45-18-6-2-7-19-45)51-34-32-49(86-51)63(44-16-4-1-5-17-44)50-33-35-52(87-50)65(46-20-8-3-9-21-46)54-37-39-56(66)89-54/h1-9,16-21,28-39,57-60,88-89H,10-15,22-27,40-43,74H2,(H2,75,96)(H,85,94)(H,90,95)(H,91,98)(H,92,99)(H,93,97)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t57-,58-,59-,60-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O ZJPCHPRSHLYCLV-YKDOIGRJSA-N . PDC_01679 Tetrapeptide 45 - Porphyrin derivative conjugate Investigative . 1339.625 . C73H86N20O6 457.67 1338.70392 6.77571 99 18 12 33 "InChI=1S/C73H86N20O6/c74-40-11-10-22-58(68(97)92-60(25-15-43-84-73(80)81)70(99)93-59(24-14-42-83-72(78)79)69(98)91-57(67(75)96)23-13-41-82-71(76)77)90-62(95)27-12-26-61(94)85-48-30-28-47(29-31-48)66-55-38-36-53(88-55)64(45-18-6-2-7-19-45)51-34-32-49(86-51)63(44-16-4-1-5-17-44)50-33-35-52(87-50)65(46-20-8-3-9-21-46)54-37-39-56(66)89-54/h1-9,16-21,28-39,57-60,88-89H,10-15,22-27,40-43,74H2,(H2,75,96)(H,85,94)(H,90,95)(H,91,98)(H,92,97)(H,93,99)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t57-,58-,59-,60-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O FOGVOBWYEUIQDQ-YKDOIGRJSA-N . PDC_01680 Tripeptide 89 - Porphyrin derivative conjugate Investigative . 1211.45 . C67H74N18O5 402.55 1210.608957 7.16191 90 16 10 27 "InChI=1S/C67H74N18O5/c68-62(88)53(20-11-37-75-65(69)70)84-64(90)55(22-13-39-77-67(73)74)85-63(89)54(21-12-38-76-66(71)72)83-57(87)24-10-23-56(86)78-44-27-25-43(26-28-44)61-51-35-33-49(81-51)59(41-16-6-2-7-17-41)47-31-29-45(79-47)58(40-14-4-1-5-15-40)46-30-32-48(80-46)60(42-18-8-3-9-19-42)50-34-36-52(61)82-50/h1-9,14-19,25-36,53-55,81-82H,10-13,20-24,37-39H2,(H2,68,88)(H,78,86)(H,83,87)(H,84,90)(H,85,89)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t53-,54-,55-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O VVCAWWAMJSNMRA-JAZQDMDPSA-N . PDC_01681 Tripeptide 88 - Porphyrin derivative conjugate 2 Investigative . 1127.408 . C67H74N12O5 294.91 1126.590513 9.7591 84 10 10 27 "InChI=1S/C67H74N12O5/c68-40-13-10-23-56(65(71)82)78-67(84)58(25-12-15-42-70)79-66(83)57(24-11-14-41-69)77-60(81)27-16-26-59(80)72-47-30-28-46(29-31-47)64-54-38-36-52(75-54)62(44-19-6-2-7-20-44)50-34-32-48(73-50)61(43-17-4-1-5-18-43)49-33-35-51(74-49)63(45-21-8-3-9-22-45)53-37-39-55(64)76-53/h1-9,17-22,28-39,56-58,75-76H,10-16,23-27,40-42,68-70H2,(H2,71,82)(H,72,80)(H,77,81)(H,78,84)(H,79,83)/t56-,57-,58-/m0/s1" NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O PHZPIUGCDZUCNR-IESRBOSDSA-N . PDC_01682 Dipeptide 38 - Porphyrin derivative conjugate 2 Investigative . 1285.602 . C69H80N20O4S 423.53 1284.639212 6.83711 94 18 11 29 "InChI=1S/C69H80N20O4S/c70-37-11-10-21-55(63(91)86-54(62(71)90)22-12-38-78-66(72)73)87-64(92)56(23-13-39-79-67(74)75)88-65(93)57(24-14-40-80-68(76)77)89-69(94)81-45-27-25-44(26-28-45)61-52-35-33-50(84-52)59(42-17-6-2-7-18-42)48-31-29-46(82-48)58(41-15-4-1-5-16-41)47-30-32-49(83-47)60(43-19-8-3-9-20-43)51-34-36-53(61)85-51/h1-9,15-20,25-36,54-57,84-85H,10-14,21-24,37-40,70H2,(H2,71,90)(H,86,91)(H,87,92)(H,88,93)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)(H2,81,89,94)/t54-,55-,56-,57-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=S)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=S)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(N)=O HULUHKUQFWTJHI-BNCXHCIVSA-N . PDC_01683 Tripeptide 88 - Porphyrin derivative conjugate 3 Investigative . 1128.392 . C67H73N11O6 289.12 1127.574529 10.3584 84 10 10 27 "InChI=1S/C67H73N11O6/c68-40-13-10-23-56(65(81)77-57(24-11-14-41-69)66(82)78-58(67(83)84)25-12-15-42-70)76-60(80)27-16-26-59(79)71-47-30-28-46(29-31-47)64-54-38-36-52(74-54)62(44-19-6-2-7-20-44)50-34-32-48(72-50)61(43-17-4-1-5-18-43)49-33-35-51(73-49)63(45-21-8-3-9-22-45)53-37-39-55(64)75-53/h1-9,17-22,28-39,56-58,74-75H,10-16,23-27,40-42,68-70H2,(H,71,79)(H,76,80)(H,77,81)(H,78,82)(H,83,84)/t56-,57-,58-/m0/s1" NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O ZFBQJLHPHYBQGZ-IESRBOSDSA-N . PDC_01684 Dipeptide 39 - Porphyrin derivative conjugate Investigative . 1000.217 . C61H61N9O5 234 999.4795661 10.7446 75 8 8 21 "InChI=1S/C61H61N9O5/c62-37-12-10-21-52(60(73)70-53(61(74)75)22-11-13-38-63)69-55(72)24-14-23-54(71)64-43-27-25-42(26-28-43)59-50-35-33-48(67-50)57(40-17-6-2-7-18-40)46-31-29-44(65-46)56(39-15-4-1-5-16-39)45-30-32-47(66-45)58(41-19-8-3-9-20-41)49-34-36-51(59)68-49/h1-9,15-20,25-36,52-53,67-68H,10-14,21-24,37-38,62-63H2,(H,64,71)(H,69,72)(H,70,73)(H,74,75)/t52-,53-/m0/s1" NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O NCCCCC(NC(=O)C(CCCCN)NC(=O)CCCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O FSXRSOYOJICGTP-BNLBYEDMSA-N . PDC_01685 Tripeptide 88 - Porphyrin derivative conjugate 4 Investigative . 1074.369 . C63H67N11O4S 254.98 1073.509821 10.4198 79 10 9 23 "InChI=1S/C63H67N11O4S/c64-37-13-10-22-53(60(75)73-55(62(77)78)24-12-15-39-66)72-61(76)54(23-11-14-38-65)74-63(79)67-44-27-25-43(26-28-44)59-51-35-33-49(70-51)57(41-18-6-2-7-19-41)47-31-29-45(68-47)56(40-16-4-1-5-17-40)46-30-32-48(69-46)58(42-20-8-3-9-21-42)50-34-36-52(59)71-50/h1-9,16-21,25-36,53-55,70-71H,10-15,22-24,37-39,64-66H2,(H,72,76)(H,73,75)(H,77,78)(H2,67,74,79)/t53-,54-,55-/m0/s1" NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=S)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=S)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O XYDRZXUZQKOCFI-JAZQDMDPSA-N . PDC_01686 "Dipeptide 40 - 3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-sulfonic acid conjugate 1" Investigative . 1348.753 . C68H97N15O10S2 394.61 1347.698426 5.28466 95 15 15 30 "InChI=1S/C68H97N15O10S2/c1-39-41(3)59(43(5)47-25-27-67(7,8)92-57(39)47)94(88,89)82-65(71)76-31-15-23-55(80-61(84)51(69)35-45-37-78-53-21-13-11-19-49(45)53)63(86)74-33-17-29-73-30-18-34-75-64(87)56(81-62(85)52(70)36-46-38-79-54-22-14-12-20-50(46)54)24-16-32-77-66(72)83-95(90,91)60-42(4)40(2)58-48(44(60)6)26-28-68(9,10)93-58/h11-14,19-22,37-38,51-52,55-56,73,78-79H,15-18,23-36,69-70H2,1-10H3,(H,74,86)(H,75,87)(H,80,84)(H,81,85)(H3,71,76,82)(H3,72,77,83)/t51-,52-,55-,56-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)NCCCNCCCNC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c2c1OC(C)(C)CC2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(N)Cc2c[nH]c3ccccc23)C(=O)NCCCNCCCNC(=O)C(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)NC(=O)C(N)Cc2c[nH]c3ccccc23)c(C)c2c1OC(C)(C)CC2 ZTEFIMBSBJXAFZ-QUYIHLPQSA-N . PDC_01687 "Dipeptide 40 - 3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-sulfonic acid conjugate" Investigative . 1082.391 . C54H79N15O7S 365.23 1081.600761 2.236 77 15 12 28 "InChI=1S/C54H79N15O7S/c1-32-33(2)47(34(3)37-20-21-54(4,5)76-46(32)37)77(74,75)69-53(59)64-25-11-19-45(68-49(71)41(56)29-36-31-66-43-17-9-7-15-39(36)43)51(73)62-27-13-23-60-22-12-26-61-50(72)44(18-10-24-63-52(57)58)67-48(70)40(55)28-35-30-65-42-16-8-6-14-38(35)42/h6-9,14-17,30-31,40-41,44-45,60,65-66H,10-13,18-29,55-56H2,1-5H3,(H,61,72)(H,62,73)(H,67,70)(H,68,71)(H4,57,58,63)(H3,59,64,69)/t40-,41-,44-,45-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)NCCCNCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c2c1OC(C)(C)CC2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(N)Cc2c[nH]c3ccccc23)C(=O)NCCCNCCCNC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c(C)c2c1OC(C)(C)CC2 RDPALUWOIJLYQU-NIUFUXNMSA-N . PDC_01688 "QRPAK - 1H-Imidazol-1-yloxy, 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4,5-dihydro-4,4,5,5-tetramethyl-, 3-oxide conjugate" Investigative . 888.017 . C40H63N12O11 363.46 887.4739258 -1.76693 63 10 12 24 "InChI=1S/C40H63N12O11/c1-23(32(55)49-28(37(59)60)10-6-7-19-41)46-34(57)29-12-9-21-50(29)36(58)27(11-8-20-45-38(43)44)48-33(56)26(17-18-30(42)53)47-31(54)22-63-25-15-13-24(14-16-25)35-51(61)39(2,3)40(4,5)52(35)62/h13-16,23,26-29H,6-12,17-22,41H2,1-5H3,(H2,42,53)(H,46,57)(H,47,54)(H,48,56)(H,49,55)(H,59,60)(H4,43,44,45)/t23-,26-,27-,28-,29-/m0/s1" C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1)C(=O)N[C@@H](CCCCN)C(=O)O CC(NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1)C(=O)NC(CCCCN)C(=O)O PDCSXUMGCJJJNQ-CPFNYCBMSA-N . PDC_01689 "GRPAK - 1H-Imidazol-1-yloxy, 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4,5-dihydro-4,4,5,5-tetramethyl-, 3-oxide conjugate" Investigative . 816.938 . C37H58N11O10 320.37 816.4368121 -1.40103 58 9 11 21 "InChI=1S/C37H58N11O10/c1-22(30(51)45-26(34(54)55)10-6-7-17-38)43-31(52)27-12-9-19-46(27)33(53)25(11-8-18-41-35(39)40)44-28(49)20-42-29(50)21-58-24-15-13-23(14-16-24)32-47(56)36(2,3)37(4,5)48(32)57/h13-16,22,25-27H,6-12,17-21,38H2,1-5H3,(H,42,50)(H,43,52)(H,44,49)(H,45,51)(H,54,55)(H4,39,40,41)/t22-,25-,26-,27-/m0/s1" C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1)C(=O)N[C@@H](CCCCN)C(=O)O CC(NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1)C(=O)NC(CCCCN)C(=O)O JXKSORNGAVAMRF-OXCFDMGDSA-N . PDC_01690 "ARPAK - 1H-Imidazol-1-yloxy, 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4,5-dihydro-4,4,5,5-tetramethyl-, 3-oxide conjugate" Investigative . 830.965 . C38H60N11O10 320.37 830.4524621 -1.01253 59 9 11 21 "InChI=1S/C38H60N11O10/c1-22(43-29(50)21-59-25-16-14-24(15-17-25)33-48(57)37(3,4)38(5,6)49(33)58)30(51)45-26(12-9-19-42-36(40)41)34(54)47-20-10-13-28(47)32(53)44-23(2)31(52)46-27(35(55)56)11-7-8-18-39/h14-17,22-23,26-28H,7-13,18-21,39H2,1-6H3,(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H,55,56)(H4,40,41,42)/t22-,23-,26-,27-,28-/m0/s1" C[C@H](NC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O CC(NC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2[O])cc1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O OZFYQWOAVGWTHF-CINPPDSJSA-N . PDC_01691 QRPAK - P-Tolylsulfonic acid conjugate 1 Investigative . 1266.466 . C62H81N12O15S 384.92 1265.566506 3.18779 90 9 16 31 "InChI=1S/C62H81N12O15S/c1-40-24-30-46(31-25-40)90(85,86)71-59(64)65-35-15-22-48(69-54(78)47(32-33-51(63)75)68-52(76)39-87-45-28-26-44(27-29-45)56-73(83)61(3,4)62(5,6)74(56)84)57(80)72-36-16-23-50(72)55(79)67-41(2)53(77)70-49(58(81)88-37-42-17-9-7-10-18-42)21-13-14-34-66-60(82)89-38-43-19-11-8-12-20-43/h7-12,17-20,24-31,41,47-50H,13-16,21-23,32-39H2,1-6H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,76)(H,69,78)(H,70,77)(H3,64,65,71)/t41-,47-,48-,49-,50-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)COc2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(CCC(N)=O)NC(=O)COc2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 SWMWQXCVJOBFSM-SHQHHQQKSA-N . PDC_01692 GRPAK - P-Tolylsulfonic acid conjugate 1 Investigative . 1195.387 . C59H76N11O14S 341.83 1194.529392 3.55369 85 8 15 28 "InChI=1S/C59H76N11O14S/c1-39-24-30-45(31-25-39)85(80,81)67-56(60)61-33-15-22-46(65-49(71)35-63-50(72)38-82-44-28-26-43(27-29-44)53-69(78)58(3,4)59(5,6)70(53)79)54(75)68-34-16-23-48(68)52(74)64-40(2)51(73)66-47(55(76)83-36-41-17-9-7-10-18-41)21-13-14-32-62-57(77)84-37-42-19-11-8-12-20-42/h7-12,17-20,24-31,40,46-48H,13-16,21-23,32-38H2,1-6H3,(H,62,77)(H,63,72)(H,64,74)(H,65,71)(H,66,73)(H3,60,61,67)/t40-,46-,47-,48-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)CNC(=O)COc2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)CNC(=O)COc2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 SHYUYNOBCHMHFQ-XGMRIRTBSA-N . PDC_01693 ARPAK - P-Tolylsulfonic acid conjugate 1 Investigative . 1209.414 . C60H78N11O14S 341.83 1208.545042 3.94219 86 8 15 28 "InChI=1S/C60H78N11O14S/c1-39-25-31-46(32-26-39)86(81,82)68-57(61)62-34-16-23-47(66-51(73)40(2)64-50(72)38-83-45-29-27-44(28-30-45)54-70(79)59(4,5)60(6,7)71(54)80)55(76)69-35-17-24-49(69)53(75)65-41(3)52(74)67-48(56(77)84-36-42-18-10-8-11-19-42)22-14-15-33-63-58(78)85-37-43-20-12-9-13-21-43/h8-13,18-21,25-32,40-41,47-49H,14-17,22-24,33-38H2,1-7H3,(H,63,78)(H,64,72)(H,65,75)(H,66,73)(H,67,74)(H3,61,62,68)/t40-,41-,47-,48-,49-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)COc2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(C)NC(=O)COc2ccc(C3=[N+]([O-])C(C)(C)C(C)(C)N3[O])cc2)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 XTGFLDMZTAKFJU-VQHRCLRDSA-N . PDC_01694 QRPAK - P-Tolylsulfonic acid conjugate 2 Investigative . 977.155 . C47H64N10O11S 323.4 976.4476739 1.47609 69 9 13 26 "InChI=1S/C47H64N10O11S/c1-31-20-22-35(23-21-31)69(65,66)56-46(50)51-27-11-18-37(54-42(60)36(48)24-25-40(49)58)44(62)57-28-12-19-39(57)43(61)53-32(2)41(59)55-38(45(63)67-29-33-13-5-3-6-14-33)17-9-10-26-52-47(64)68-30-34-15-7-4-8-16-34/h3-8,13-16,20-23,32,36-39H,9-12,17-19,24-30,48H2,1-2H3,(H2,49,58)(H,52,64)(H,53,61)(H,54,60)(H,55,59)(H3,50,51,56)/t32-,36-,37-,38-,39-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(N)CCC(N)=O)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 MGIAWOHFNNWAIJ-WDGNWMIGSA-N . PDC_01695 GRPAK - P-Tolylsulfonic acid conjugate Investigative . 1006.193 . C49H67N9O12S 292.62 1005.46299 3.40799 71 8 13 24 "InChI=1S/C49H67N9O12S/c1-33-23-25-37(26-24-33)71(66,67)57-46(50)51-28-14-21-38(55-41(59)30-53-48(65)70-49(3,4)5)44(62)58-29-15-22-40(58)43(61)54-34(2)42(60)56-39(45(63)68-31-35-16-8-6-9-17-35)20-12-13-27-52-47(64)69-32-36-18-10-7-11-19-36/h6-11,16-19,23-26,34,38-40H,12-15,20-22,27-32H2,1-5H3,(H,52,64)(H,53,65)(H,54,61)(H,55,59)(H,56,60)(H3,50,51,57)/t34-,38-,39-,40-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 LSKCMMOJMINVNP-FRFJAYIASA-N . PDC_01696 QRPAK - P-Tolylsulfonic acid conjugate 3 Investigative . 1077.272 . C52H72N10O13S 335.71 1076.500103 3.04209 76 9 14 27 "InChI=1S/C52H72N10O13S/c1-34-23-25-38(26-24-34)76(71,72)61-49(54)55-30-14-21-40(58-45(65)39(27-28-43(53)63)60-51(70)75-52(3,4)5)47(67)62-31-15-22-42(62)46(66)57-35(2)44(64)59-41(48(68)73-32-36-16-8-6-9-17-36)20-12-13-29-56-50(69)74-33-37-18-10-7-11-19-37/h6-11,16-19,23-26,35,39-42H,12-15,20-22,27-33H2,1-5H3,(H2,53,63)(H,56,69)(H,57,66)(H,58,65)(H,59,64)(H,60,70)(H3,54,55,61)/t35-,39-,40-,41-,42-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 PYTHUHVYIXOPFQ-QZSSTNKRSA-N . PDC_01697 ARPAK - P-Tolylsulfonic acid conjugate2 Investigative . 1020.22 . C50H69N9O12S 292.62 1019.47864 3.79649 72 8 13 24 "InChI=1S/C50H69N9O12S/c1-33-24-26-38(27-25-33)72(67,68)58-47(51)52-29-15-22-39(56-43(61)35(3)55-49(66)71-50(4,5)6)45(63)59-30-16-23-41(59)44(62)54-34(2)42(60)57-40(46(64)69-31-36-17-9-7-10-18-36)21-13-14-28-53-48(65)70-32-37-19-11-8-12-20-37/h7-12,17-20,24-27,34-35,39-41H,13-16,21-23,28-32H2,1-6H3,(H,53,65)(H,54,62)(H,55,66)(H,56,61)(H,57,60)(H3,51,52,58)/t34-,35-,39-,40-,41-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 AYUCCTQDTCPJHX-VSZRDHICSA-N . PDC_01698 RPAK - P-Tolylsulfonic acid conjugate Investigative . 949.141 . C47H64N8O11S 263.52 948.4415259 4.29179 67 7 12 22 "InChI=1S/C47H64N8O11S/c1-32-23-25-36(26-24-32)67(62,63)54-44(48)49-28-14-21-37(53-46(61)66-47(3,4)5)42(58)55-29-15-22-39(55)41(57)51-33(2)40(56)52-38(43(59)64-30-34-16-8-6-9-17-34)20-12-13-27-50-45(60)65-31-35-18-10-7-11-19-35/h6-11,16-19,23-26,33,37-39H,12-15,20-22,27-31H2,1-5H3,(H,50,60)(H,51,57)(H,52,56)(H,53,61)(H3,48,49,54)/t33-,37-,38-,39-/m0/s1" Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 Cc1ccc(S(=O)(=O)NC(=N)NCCCC(NC(=O)OC(C)(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 MVCSRBDATWOSFN-DUIJGEPASA-N . PDC_01699 "NAQASAQSAY - 5-(4-Aminophenyl)-10,15,20-triphenylporphyrin conjugate" Investigative . 2276.554 . C131H122N22O17 610.79 2274.93583 14.3393 170 21 21 42 "InChI=1S/C131H122N22O17/c1-72(135-129(168)108(69-111(132)158)138-76(5)156)123(162)149-105(64-66-112(159)139-86-42-38-84(39-43-86)120-101-60-56-97(145-101)116(80-28-16-8-17-29-80)93-52-48-89(141-93)114(78-24-12-6-13-25-78)90-49-53-94(142-90)117(81-30-18-9-19-31-81)98-57-61-102(120)146-98)127(166)134-75(4)126(165)152-109(70-154)130(169)136-73(2)124(163)150-106(128(167)153-110(71-155)131(170)137-74(3)125(164)151-107(122(133)161)68-77-36-46-88(157)47-37-77)65-67-113(160)140-87-44-40-85(41-45-87)121-103-62-58-99(147-103)118(82-32-20-10-21-33-82)95-54-50-91(143-95)115(79-26-14-7-15-27-79)92-51-55-96(144-92)119(83-34-22-11-23-35-83)100-59-63-104(121)148-100/h6-63,72-75,105-110,145-148,154-155,157H,64-71H2,1-5H3,(H2,132,158)(H2,133,161)(H,134,166)(H,135,168)(H,136,169)(H,137,170)(H,138,156)(H,139,159)(H,140,160)(H,149,162)(H,150,163)(H,151,164)(H,152,165)(H,153,167)/t72-,73-,74-,75-,105-,106-,107-,108-,109-,110-/m0/s1" CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O CC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O BTEVLBWWVNPJHA-VIZJHETGSA-N . PDC_01700 Oligovalin 1 - ()-Menthol conjugate Investigative . 1147.599 . C60H110N10O11 314.22 1146.835554 4.2409 81 10 12 31 "InChI=1S/C60H110N10O11/c1-27(2)39-25-24-38(23)26-40(39)81-60(80)50(37(21)22)70-59(79)49(36(19)20)69-58(78)48(35(17)18)68-57(77)47(34(15)16)67-56(76)46(33(13)14)66-55(75)45(32(11)12)65-54(74)44(31(9)10)64-53(73)43(30(7)8)63-52(72)42(29(5)6)62-51(71)41(61)28(3)4/h27-50H,24-26,61H2,1-23H3,(H,62,71)(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,77)(H,69,78)(H,70,79)/t38-,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1" CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CC1CCC(C(C)C)C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C1 GNEFGWRLQFGUGC-UHKWWPPMSA-N . PDC_01701 Oligovalin 2 - ()-Menthol conjugate Investigative . 850.2 . C45H83N7O8 226.92 849.6303126 3.8185 60 7 9 22 "InChI=1S/C45H83N7O8/c1-21(2)30-19-18-29(17)20-31(30)60-45(59)38(28(15)16)52-44(58)37(27(13)14)51-43(57)36(26(11)12)50-42(56)35(25(9)10)49-41(55)34(24(7)8)48-40(54)33(23(5)6)47-39(53)32(46)22(3)4/h21-38H,18-20,46H2,1-17H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t29-,30+,31-,32+,33+,34+,35+,36+,37+,38+/m1/s1" CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CC1CCC(C(C)C)C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C1 YLLBEQVZJAWICO-MDEMSDCJSA-N . PDC_01702 Oligovalin 3 - ()-Menthol conjugate Investigative . 751.067 . C40H74N6O7 197.82 750.5618987 3.6777 53 6 8 19 "InChI=1S/C40H74N6O7/c1-19(2)27-17-16-26(15)18-28(27)53-40(52)34(25(13)14)46-39(51)33(24(11)12)45-38(50)32(23(9)10)44-37(49)31(22(7)8)43-36(48)30(21(5)6)42-35(47)29(41)20(3)4/h19-34H,16-18,41H2,1-15H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t26-,27+,28-,29+,30+,31+,32+,33+,34+/m1/s1" CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CC1CCC(C(C)C)C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C1 SVYJYYGWUSQKKP-SMEXBBOUSA-N . PDC_01703 Oligovalin 4 - ()-Menthol conjugate Investigative . 651.934 . C35H65N5O6 168.72 651.4934848 3.5369 46 5 7 16 "InChI=1S/C35H65N5O6/c1-17(2)24-15-14-23(13)16-25(24)46-35(45)30(22(11)12)40-34(44)29(21(9)10)39-33(43)28(20(7)8)38-32(42)27(19(5)6)37-31(41)26(36)18(3)4/h17-30H,14-16,36H2,1-13H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)/t23-,24+,25-,26+,27+,28+,29+,30+/m1/s1" CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C CC1CCC(C(C)C)C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C1 KKDVNPGYFTVPHR-CQEAMRFSSA-N . PDC_01704 Oligovalin 5 - ()-Menthol conjugate Investigative . 552.801 . C30H56N4O5 139.62 552.4250709 3.3961 39 4 6 13 "InChI=1S/C30H56N4O5/c1-15(2)21-13-12-20(11)14-22(21)39-30(38)26(19(9)10)34-29(37)25(18(7)8)33-28(36)24(17(5)6)32-27(35)23(31)16(3)4/h15-26H,12-14,31H2,1-11H3,(H,32,35)(H,33,36)(H,34,37)/t20-,21+,22-,23+,24+,25+,26+/m1/s1" CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C)C(C)C)C(C)C CC1CCC(C(C)C)C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C(C)C)C1 CILLOYNDGIZZCD-ZZMGWDEJSA-N . PDC_01705 Oligovalin 6 - ()-Menthol conjugate Investigative . 453.668 . C25H47N3O4 110.52 453.356657 3.2553 32 3 5 10 "InChI=1S/C25H47N3O4/c1-13(2)18-11-10-17(9)12-19(18)32-25(31)22(16(7)8)28-24(30)21(15(5)6)27-23(29)20(26)14(3)4/h13-22H,10-12,26H2,1-9H3,(H,27,29)(H,28,30)/t17-,18+,19-,20+,21+,22+/m1/s1" CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C)C(C)C CC1CCC(C(C)C)C(OC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C(C)C)C(C)C)C1 YYLLQRUFBUUWKC-CIQOUTPZSA-N . PDC_01706 Oligoleucin 1 - Cinchonidine conjugate Investigative . 1086.518 . C61H99N9O8 243.05 1085.761661 7.2743 78 7 11 31 "InChI=1S/C61H99N9O8/c1-16-41-33-70-24-22-42(41)32-53(70)54(44-21-23-63-46-20-18-17-19-43(44)46)78-61(77)52(31-40(14)15)69-60(76)51(30-39(12)13)68-59(75)50(29-38(10)11)67-58(74)49(28-37(8)9)66-57(73)48(27-36(6)7)65-56(72)47(26-35(4)5)64-55(71)45(62)25-34(2)3/h16-21,23,34-42,45,47-54H,1,22,24-33,62H2,2-15H3,(H,64,71)(H,65,72)(H,66,73)(H,67,74)(H,68,75)(H,69,76)/t41-,42-,45-,47-,48-,49-,50-,51-,52-,53-,54+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)c1ccnc2ccccc12 C=CC1CN2CCC1CC2C(OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)c1ccnc2ccccc12 MLAKPTSHJUTOGD-JAVVDUMHSA-N . PDC_01707 Oligoleucin 2 - Cinchonidine conjugate Investigative . 973.358 . C55H88N8O7 213.95 972.6775972 6.7434 70 6 10 27 "InChI=1S/C55H88N8O7/c1-14-37-30-63-22-20-38(37)29-48(63)49(40-19-21-57-42-18-16-15-17-39(40)42)70-55(69)47(28-36(12)13)62-54(68)46(27-35(10)11)61-53(67)45(26-34(8)9)60-52(66)44(25-33(6)7)59-51(65)43(24-32(4)5)58-50(64)41(56)23-31(2)3/h14-19,21,31-38,41,43-49H,1,20,22-30,56H2,2-13H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t37-,38-,41-,43-,44-,45-,46-,47-,48-,49+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)c1ccnc2ccccc12 C=CC1CN2CCC1CC2C(OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)c1ccnc2ccccc12 SSNAOALWAMXKCZ-XXJOVIHASA-N . PDC_01708 Oligoleucin 3 - Cinchonidine conjugate Investigative . 860.198 . C49H77N7O6 184.85 859.5935332 6.2125 62 5 9 23 "InChI=1S/C49H77N7O6/c1-12-33-27-56-20-18-34(33)26-43(56)44(36-17-19-51-38-16-14-13-15-35(36)38)62-49(61)42(25-32(10)11)55-48(60)41(24-31(8)9)54-47(59)40(23-30(6)7)53-46(58)39(22-29(4)5)52-45(57)37(50)21-28(2)3/h12-17,19,28-34,37,39-44H,1,18,20-27,50H2,2-11H3,(H,52,57)(H,53,58)(H,54,59)(H,55,60)/t33-,34-,37-,39-,40-,41-,42-,43-,44+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)c1ccnc2ccccc12 C=CC1CN2CCC1CC2C(OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)c1ccnc2ccccc12 MAQNDRJESTVXAN-ZTBKNZKBSA-N . PDC_01709 Oligoleucin 4 - ()-Menthol conjugate Investigative . 1287.869 . C70H130N10O11 314.22 1286.992055 8.1419 91 10 12 41 "InChI=1S/C70H130N10O11/c1-37(2)26-50(71)61(81)72-51(27-38(3)4)62(82)73-52(28-39(5)6)63(83)74-53(29-40(7)8)64(84)75-54(30-41(9)10)65(85)76-55(31-42(11)12)66(86)77-56(32-43(13)14)67(87)78-57(33-44(15)16)68(88)79-58(34-45(17)18)69(89)80-59(35-46(19)20)70(90)91-60-36-48(23)24-25-49(60)47(21)22/h37-60H,24-36,71H2,1-23H3,(H,72,81)(H,73,82)(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,87)(H,79,88)(H,80,89)/t48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-/m1/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC1CC(C)CCC1C(C)C FWGXGASNMUAXJF-MGEIRPAHSA-N . PDC_01710 Oligoleucin 5 - ()-Menthol conjugate Investigative . 1061.549 . C58H108N8O9 256.02 1060.823927 7.0801 75 8 10 33 "InChI=1S/C58H108N8O9/c1-31(2)22-42(59)51(67)60-43(23-32(3)4)52(68)61-44(24-33(5)6)53(69)62-45(25-34(7)8)54(70)63-46(26-35(9)10)55(71)64-47(27-36(11)12)56(72)65-48(28-37(13)14)57(73)66-49(29-38(15)16)58(74)75-50-30-40(19)20-21-41(50)39(17)18/h31-50H,20-30,59H2,1-19H3,(H,60,67)(H,61,68)(H,62,69)(H,63,70)(H,64,71)(H,65,72)(H,66,73)/t40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-/m1/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC1CC(C)CCC1C(C)C XKXUJPXRSYXZRV-LFNHTOGWSA-N . PDC_01711 Oligoleucin 2 - ()-Menthol conjugate Investigative . 835.229 . C46H86N6O7 197.82 834.6557991 6.0183 59 6 8 25 "InChI=1S/C46H86N6O7/c1-25(2)18-34(47)41(53)48-35(19-26(3)4)42(54)49-36(20-27(5)6)43(55)50-37(21-28(7)8)44(56)51-38(22-29(9)10)45(57)52-39(23-30(11)12)46(58)59-40-24-32(15)16-17-33(40)31(13)14/h25-40H,16-24,47H2,1-15H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t32-,33+,34+,35+,36+,37+,38+,39+,40-/m1/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC1CC(C)CCC1C(C)C RHBPYDKUNHKGPL-VVFKWLSJSA-N . PDC_01712 Oligoleucin 6 - ()-Menthol conjugate Investigative . 608.909 . C34H64N4O5 139.62 608.4876711 4.9565 43 4 6 17 "InChI=1S/C34H64N4O5/c1-19(2)14-26(35)31(39)36-27(15-20(3)4)32(40)37-28(16-21(5)6)33(41)38-29(17-22(7)8)34(42)43-30-18-24(11)12-13-25(30)23(9)10/h19-30H,12-18,35H2,1-11H3,(H,36,39)(H,37,40)(H,38,41)/t24-,25+,26+,27+,28+,29+,30-/m1/s1" CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC1CC(C)CCC1C(C)C LWXOOXLVCAFYLO-UDHROHSDSA-N . PDC_01713 Oligophenylalanin 1 - Cinchonidine conjugate Investigative . 1324.637 . C82H85N9O8 243.05 1323.652111 8.6505 99 7 11 31 "InChI=1S/C82H85N9O8/c1-2-62-54-91-45-43-63(62)53-74(91)75(65-42-44-84-67-41-25-24-40-64(65)67)99-82(98)73(52-61-38-22-9-23-39-61)90-81(97)72(51-60-36-20-8-21-37-60)89-80(96)71(50-59-34-18-7-19-35-59)88-79(95)70(49-58-32-16-6-17-33-58)87-78(94)69(48-57-30-14-5-15-31-57)86-77(93)68(47-56-28-12-4-13-29-56)85-76(92)66(83)46-55-26-10-3-11-27-55/h2-42,44,62-63,66,68-75H,1,43,45-54,83H2,(H,85,92)(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,97)/t62-,63-,66-,68-,69-,70-,71-,72-,73-,74-,75+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)c1ccnc2ccccc12 C=CC1CN2CCC1CC2C(OC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)c1ccnc2ccccc12 UTNCDZYZZAFKFZ-UPJQBQMFSA-N . PDC_01714 Oligophenylalanin 2 - Cinchonidine conjugate Investigative . 1177.46 . C73H76N8O7 213.95 1176.583697 7.923 88 6 10 27 "InChI=1S/C73H76N8O7/c1-2-55-48-81-40-38-56(55)47-66(81)67(58-37-39-75-60-36-22-21-35-57(58)60)88-73(87)65(46-54-33-19-8-20-34-54)80-72(86)64(45-53-31-17-7-18-32-53)79-71(85)63(44-52-29-15-6-16-30-52)78-70(84)62(43-51-27-13-5-14-28-51)77-69(83)61(42-50-25-11-4-12-26-50)76-68(82)59(74)41-49-23-9-3-10-24-49/h2-37,39,55-56,59,61-67H,1,38,40-48,74H2,(H,76,82)(H,77,83)(H,78,84)(H,79,85)(H,80,86)/t55-,56-,59-,61-,62-,63-,64-,65-,66-,67+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)c1ccnc2ccccc12 C=CC1CN2CCC1CC2C(OC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)c1ccnc2ccccc12 FUMHYXPKMVVRQF-STWLHFEQSA-N . PDC_01715 Oligophenylalanin 3 - Cinchonidine conjugate Investigative . 1030.283 . C64H67N7O6 184.85 1029.515283 7.1955 77 5 9 23 "InChI=1S/C64H67N7O6/c1-2-48-42-71-35-33-49(48)41-58(71)59(51-32-34-66-53-31-19-18-30-50(51)53)77-64(76)57(40-47-28-16-7-17-29-47)70-63(75)56(39-46-26-14-6-15-27-46)69-62(74)55(38-45-24-12-5-13-25-45)68-61(73)54(37-44-22-10-4-11-23-44)67-60(72)52(65)36-43-20-8-3-9-21-43/h2-32,34,48-49,52,54-59H,1,33,35-42,65H2,(H,67,72)(H,68,73)(H,69,74)(H,70,75)/t48-,49-,52-,54-,55-,56-,57-,58-,59+/m0/s1" C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)c1ccnc2ccccc12 C=CC1CN2CCC1CC2C(OC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)c1ccnc2ccccc12 AWHHLFMGYPRYBC-YONRVICDSA-N . PDC_01716 Oligophenylalanin 4 - Cinchonidine conjugate Investigative . 883.106 . C55H58N6O5 155.75 882.446869 6.468 66 4 8 19 "InChI=1S/C55H58N6O5/c1-2-41-36-61-30-28-42(41)35-50(61)51(44-27-29-57-46-26-16-15-25-43(44)46)66-55(65)49(34-40-23-13-6-14-24-40)60-54(64)48(33-39-21-11-5-12-22-39)59-53(63)47(32-38-19-9-4-10-20-38)58-52(62)45(56)31-37-17-7-3-8-18-37/h2-27,29,41-42,45,47-51H,1,28,30-36,56H2,(H,58,62)(H,59,63)(H,60,64)/t41-,42-,45-,47-,48-,49-,50-,51+/m0/s1" C=C[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)c1ccnc2ccccc12 C=CC1CN2CCC1CC2C(OC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)c1ccnc2ccccc12 CHHTYBCIZDWXNM-OCEUJDBOSA-N . PDC_01717 Oligophenylalanin 5 - Cinchonidine conjugate Investigative . 735.929 . C46H49N5O4 126.65 735.378455 5.7405 55 3 7 15 "InChI=1S/C46H49N5O4/c1-2-34-30-51-25-23-35(34)29-42(51)43(37-22-24-48-39-21-13-12-20-36(37)39)55-46(54)41(28-33-18-10-5-11-19-33)50-45(53)40(27-32-16-8-4-9-17-32)49-44(52)38(47)26-31-14-6-3-7-15-31/h2-22,24,34-35,38,40-43H,1,23,25-30,47H2,(H,49,52)(H,50,53)/t34-,35-,38-,40-,41-,42-,43+/m0/s1" C=C[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)c1ccnc2ccccc12 C=CC1CN2CCC1CC2C(OC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)c1ccnc2ccccc12 ZYUMYJXSIBWEID-YONZLOSYSA-N . PDC_01718 XGRKKRRQRRR - Rose bengal (xanthene dye) conjugate Investigative . 1867.163 . C82H131N33O18 905.71 1866.034984 -6.97618 133 35 26 62 "InChI=1S/C82H131N33O18/c83-31-5-3-14-53(109-67(123)52(17-9-35-101-77(89)90)107-64(120)43-106-63(119)22-2-1-7-33-99-66(122)44-23-26-47-50(40-44)82(133-75(47)131)48-27-24-45(116)41-60(48)132-61-42-46(117)25-28-49(61)82)69(125)110-54(15-4-6-32-84)70(126)112-56(19-11-37-103-79(93)94)71(127)113-58(21-13-39-105-81(97)98)73(129)115-59(29-30-62(85)118)74(130)114-57(20-12-38-104-80(95)96)72(128)111-55(18-10-36-102-78(91)92)68(124)108-51(65(86)121)16-8-34-100-76(87)88/h23-28,40-42,51-59,116-117H,1-22,29-39,43,83-84H2,(H2,85,118)(H2,86,121)(H,99,122)(H,106,119)(H,107,120)(H,108,124)(H,109,123)(H,110,125)(H,111,128)(H,112,126)(H,113,127)(H,114,130)(H,115,129)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)/t51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O OOXDEIAMCQJBDR-CHSOLAMVSA-N . PDC_01719 QRKKRRWRRR - Rose bengal (xanthene dye) conjugate Investigative . 2594.664 . C90H129Cl4I4N33O17 893.15 2591.517722 1.18002 148 34 25 65 "InChI=1S/C90H129Cl4I4N33O17/c91-64-62(61-44-39-46(95)70(134)68(97)72(44)148-73-45(61)40-47(96)71(135)69(73)98)63(65(92)67(94)66(64)93)84(146)147-37-9-1-2-26-60(133)122-57(27-28-59(101)132)82(144)129-54(23-13-34-118-88(109)110)78(140)125-50(18-5-7-29-99)76(138)124-51(19-6-8-30-100)77(139)127-53(22-12-33-117-87(107)108)79(141)128-56(25-15-36-120-90(113)114)81(143)131-58(38-42-41-121-48-17-4-3-16-43(42)48)83(145)130-55(24-14-35-119-89(111)112)80(142)126-52(21-11-32-116-86(105)106)75(137)123-49(74(102)136)20-10-31-115-85(103)104/h3-4,16-17,39-41,49-58,121,134H,1-2,5-15,18-38,99-100H2,(H2,101,132)(H2,102,136)(H,122,133)(H,123,137)(H,124,138)(H,125,140)(H,126,142)(H,127,139)(H,128,141)(H,129,144)(H,130,145)(H,131,143)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O JNXWFLQHAUZLMZ-CSXZFWIZSA-N . PDC_01720 QRKKRRHRRR - Rose bengal (xanthene dye) conjugate Investigative . 2545.592 . C85H126Cl4I4N34O17 906.04 2542.497321 -0.57818 144 34 26 65 "InChI=1S/C85H126Cl4I4N34O17/c86-59-57(56-40-35-42(90)65(130)63(92)67(40)144-68-41(56)36-43(91)66(131)64(68)93)58(60(87)62(89)61(59)88)79(142)143-33-7-1-2-22-55(129)118-52(23-24-54(96)128)77(140)125-49(19-11-30-114-83(104)105)73(136)121-45(14-3-5-25-94)71(134)120-46(15-4-6-26-95)72(135)123-48(18-10-29-113-82(102)103)74(137)124-51(21-13-32-116-85(108)109)76(139)127-53(34-39-37-110-38-117-39)78(141)126-50(20-12-31-115-84(106)107)75(138)122-47(17-9-28-112-81(100)101)70(133)119-44(69(97)132)16-8-27-111-80(98)99/h35-38,44-53,130H,1-34,94-95H2,(H2,96,128)(H2,97,132)(H,110,117)(H,118,129)(H,119,133)(H,120,134)(H,121,136)(H,122,138)(H,123,135)(H,124,137)(H,125,140)(H,126,141)(H,127,139)(H4,98,99,111)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O QKYKZLHORAPJCA-XBJFMILWSA-N . PDC_01721 QRKKRRGRRR - Rose bengal (xanthene dye) conjugate Investigative . 2465.502 . C81H122Cl4I4N32O17 877.36 2462.459873 -0.91258 138 33 25 63 "InChI=1S/C81H122Cl4I4N32O17/c82-56-54(53-37-34-39(86)62(125)60(88)64(37)138-65-38(53)35-40(87)63(126)61(65)89)55(57(83)59(85)58(56)84)75(136)137-33-7-1-2-22-51(123)113-49(23-24-50(92)122)74(135)121-48(21-13-32-111-81(104)105)73(134)118-44(14-3-5-25-90)70(131)117-45(15-4-6-26-91)71(132)120-47(20-12-31-110-80(102)103)72(133)116-42(17-9-28-107-77(96)97)67(128)112-36-52(124)114-43(18-10-29-108-78(98)99)68(129)119-46(19-11-30-109-79(100)101)69(130)115-41(66(93)127)16-8-27-106-76(94)95/h34-35,41-49,125H,1-33,36,90-91H2,(H2,92,122)(H2,93,127)(H,112,128)(H,113,123)(H,114,124)(H,115,130)(H,116,133)(H,117,131)(H,118,134)(H,119,129)(H,120,132)(H,121,135)(H4,94,95,106)(H4,96,97,107)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O OHCZINXQVCCWAM-IAUAMBRNSA-N . PDC_01722 GRKKRRQRRR - Rose bengal (xanthene dye) conjugate Investigative . 2465.502 . C81H122Cl4I4N32O17 877.36 2462.459873 -0.91258 138 33 25 63 "InChI=1S/C81H122Cl4I4N32O17/c82-56-54(53-37-34-39(86)62(125)60(88)64(37)138-65-38(53)35-40(87)63(126)61(65)89)55(57(83)59(85)58(56)84)75(136)137-33-7-1-2-22-51(123)112-36-52(124)113-42(17-9-28-107-77(96)97)67(128)115-43(14-3-5-25-90)69(130)116-44(15-4-6-26-91)70(131)118-46(19-11-30-109-79(100)101)71(132)119-48(21-13-32-111-81(104)105)73(134)121-49(23-24-50(92)122)74(135)120-47(20-12-31-110-80(102)103)72(133)117-45(18-10-29-108-78(98)99)68(129)114-41(66(93)127)16-8-27-106-76(94)95/h34-35,41-49,125H,1-33,36,90-91H2,(H2,92,122)(H2,93,127)(H,112,123)(H,113,124)(H,114,129)(H,115,128)(H,116,130)(H,117,133)(H,118,131)(H,119,132)(H,120,135)(H,121,134)(H4,94,95,106)(H4,96,97,107)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O AJJAXNIJQQJFQV-IAUAMBRNSA-N . PDC_01723 HRKKRRQRRR - Rose bengal (xanthene dye) conjugate Investigative . 2545.592 . C85H126Cl4I4N34O17 906.04 2542.497321 -0.57818 144 34 26 65 "InChI=1S/C85H126Cl4I4N34O17/c86-59-57(56-40-35-42(90)65(130)63(92)67(40)144-68-41(56)36-43(91)66(131)64(68)93)58(60(87)62(89)61(59)88)79(142)143-33-7-1-2-22-55(129)118-53(34-39-37-110-38-117-39)78(141)126-51(21-13-32-116-85(108)109)75(138)121-45(14-3-5-25-94)71(134)120-46(15-4-6-26-95)72(135)123-48(18-10-29-113-82(102)103)73(136)124-50(20-12-31-115-84(106)107)76(139)127-52(23-24-54(96)128)77(140)125-49(19-11-30-114-83(104)105)74(137)122-47(17-9-28-112-81(100)101)70(133)119-44(69(97)132)16-8-27-111-80(98)99/h35-38,44-53,130H,1-34,94-95H2,(H2,96,128)(H2,97,132)(H,110,117)(H,118,129)(H,119,133)(H,120,134)(H,121,138)(H,122,137)(H,123,135)(H,124,136)(H,125,140)(H,126,141)(H,127,139)(H4,98,99,111)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O GKCRCELLEJGVFQ-XBJFMILWSA-N . PDC_01724 WRKKRRQRRR - Rose bengal (xanthene dye) conjugate Investigative . 2594.664 . C90H129Cl4I4N33O17 893.15 2591.517722 1.18002 148 34 25 65 "InChI=1S/C90H129Cl4I4N33O17/c91-64-62(61-44-39-46(95)70(134)68(97)72(44)148-73-45(61)40-47(96)71(135)69(73)98)63(65(92)67(94)66(64)93)84(146)147-37-9-1-2-26-60(133)122-58(38-42-41-121-48-17-4-3-16-43(42)48)83(145)130-56(25-15-36-120-90(113)114)80(142)125-50(18-5-7-29-99)76(138)124-51(19-6-8-30-100)77(139)127-53(22-12-33-117-87(107)108)78(140)128-55(24-14-35-119-89(111)112)81(143)131-57(27-28-59(101)132)82(144)129-54(23-13-34-118-88(109)110)79(141)126-52(21-11-32-116-86(105)106)75(137)123-49(74(102)136)20-10-31-115-85(103)104/h3-4,16-17,39-41,49-58,121,134H,1-2,5-15,18-38,99-100H2,(H2,101,132)(H2,102,136)(H,122,133)(H,123,137)(H,124,138)(H,125,142)(H,126,141)(H,127,139)(H,128,140)(H,129,144)(H,130,145)(H,131,143)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1" N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12)C(N)=O GWQKSCZBXBBDRL-CSXZFWIZSA-N . PDC_01725 "Tripeptide 90 - 2-[(3,6-Dihydroxy-2,4-dimethoxyphenyl)thio]acetic acid conjugate" Investigative . 900.043 . C38H57N7O14S2 322.44 899.3404915 1.26097 61 11 17 26 "InChI=1S/C38H57N7O14S2/c1-19(2)28(36(53)44-21(37(54)59-7)12-10-14-42-38(39)40)45-35(52)20(43-27(49)18-61-34-23(47)16-25(56-4)30(51)32(34)58-6)11-8-9-13-41-26(48)17-60-33-22(46)15-24(55-3)29(50)31(33)57-5/h15-16,19-21,28,46-47,50-51H,8-14,17-18H2,1-7H3,(H,41,48)(H,43,49)(H,44,53)(H,45,52)(H4,39,40,42)/t20-,21-,28-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC)C(C)C COC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC)C(C)C OUGUACPHOABTCT-CZBREUMFSA-N . PDC_01726 "Tripeptide 91 - 2-[(3,6-Dihydroxy-2,4-dimethoxyphenyl)thio]acetic acid conjugate" Investigative . 914.07 . C39H59N7O14S2 322.44 913.3561416 1.65107 62 11 17 27 "InChI=1S/C39H59N7O14S2/c1-8-20(2)29(37(54)45-22(38(55)60-7)13-11-15-43-39(40)41)46-36(53)21(44-28(50)19-62-35-24(48)17-26(57-4)31(52)33(35)59-6)12-9-10-14-42-27(49)18-61-34-23(47)16-25(56-3)30(51)32(34)58-5/h16-17,20-22,29,47-48,51-52H,8-15,18-19H2,1-7H3,(H,42,49)(H,44,50)(H,45,54)(H,46,53)(H4,40,41,43)/t20-,21-,22-,29-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC CCC(C)C(NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC)C(=O)NC(CCCNC(=N)N)C(=O)OC OECUZAPDUADRKB-BNXGODSSSA-N . PDC_01727 "Tripeptide 92 - 2-[(3,6-Dihydroxy-2,4-dimethoxyphenyl)thio]acetic acid conjugate" Investigative . 948.087 . C42H57N7O14S2 322.44 947.3404915 1.84767 65 11 17 27 "InChI=1S/C42H57N7O14S2/c1-59-29-19-27(50)37(35(61-3)33(29)54)64-21-31(52)45-16-10-9-14-24(47-32(53)22-65-38-28(51)20-30(60-2)34(55)36(38)62-4)39(56)49-26(18-23-12-7-6-8-13-23)40(57)48-25(41(58)63-5)15-11-17-46-42(43)44/h6-8,12-13,19-20,24-26,50-51,54-55H,9-11,14-18,21-22H2,1-5H3,(H,45,52)(H,47,53)(H,48,57)(H,49,56)(H4,43,44,46)/t24-,25-,26-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC COC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC XRKXHGZLOZLBQS-GSDHBNRESA-N . PDC_01728 "Tripeptide 93 - 2-[(3,6-Dihydroxy-2,4-dimethoxyphenyl)thio]acetic acid conjugate" Investigative . 1063.219 . C47H66N8O16S2 360.77 1062.40382 2.70167 73 12 19 32 "InChI=1S/C47H66N8O16S2/c1-66-33-22-31(56)41(39(68-3)37(33)60)72-25-35(58)50-19-11-9-16-28(53-36(59)26-73-42-32(57)23-34(67-2)38(61)40(42)69-4)43(62)54-29(44(63)55-30(45(64)70-5)18-13-21-51-46(48)49)17-10-12-20-52-47(65)71-24-27-14-7-6-8-15-27/h6-8,14-15,22-23,28-30,56-57,60-61H,9-13,16-21,24-26H2,1-5H3,(H,50,58)(H,52,65)(H,53,59)(H,54,62)(H,55,63)(H4,48,49,51)/t28-,29-,30-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC ZBHSCURXQLHKGJ-DTXPUJKBSA-N . PDC_01729 "GAGAG - 3,3,3,4-tetrahexyl-[2,2:5,2:5,2-quaterthiophene]-5-carboxylic acid conjugate" Investigative . 1024.495 . C53H77N5O7S4 182.8 1023.470584 11.481 69 6 10 34 "InChI=1S/C53H77N5O7S4/c1-7-11-15-19-23-37-27-28-66-47(37)41-29-38(24-20-16-12-8-2)48(67-41)42-30-39(25-21-17-13-9-3)49(68-42)43-31-40(26-22-18-14-10-4)50(69-43)53(65)55-33-45(60)57-35(5)51(63)54-32-44(59)58-36(6)52(64)56-34-46(61)62/h27-31,35-36H,7-26,32-34H2,1-6H3,(H,54,63)(H,55,65)(H,56,64)(H,57,60)(H,58,59)(H,61,62)/t35-,36-/m0/s1" CCCCCCc1cc(-c2sc(-c3sc(-c4sccc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O CCCCCCc1cc(-c2sc(-c3sc(-c4sccc4CCCCCC)cc3CCCCCC)cc2CCCCCC)sc1C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)O KZIPKZOQRLUMLH-ZPGRZCPFSA-N . PDC_01730 "Tripeptide 94 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate 1" Investigative . 2115.801 . C114H183N15O22 512.11 2114.366212 14.0979 151 16 22 49 "InChI=1S/C114H183N15O22/c1-68(2)89(127-104(143)149-110(17,18)19)98(137)119-80(51-37-40-58-115-101(140)146-107(8,9)10)92(131)123-84(62-72-45-31-28-32-46-72)95(134)118-76-56-57-113(26)75(65-76)66-83(122-96(135)85(63-73-47-33-29-34-48-73)124-93(132)81(52-38-41-59-116-102(141)147-108(11,12)13)120-99(138)90(69(3)4)128-105(144)150-111(20,21)22)88-78-55-54-77(71(7)44-43-61-130)114(78,27)87(67-79(88)113)126-97(136)86(64-74-49-35-30-36-50-74)125-94(133)82(53-39-42-60-117-103(142)148-109(14,15)16)121-100(139)91(70(5)6)129-106(145)151-112(23,24)25/h28-36,45-50,68-71,75-91,130H,37-44,51-67H2,1-27H3,(H,115,140)(H,116,141)(H,117,142)(H,118,134)(H,119,137)(H,120,138)(H,121,139)(H,122,135)(H,123,131)(H,124,132)(H,125,133)(H,126,136)(H,127,143)(H,128,144)(H,129,145)/t71?,75-,76+,77+,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,113-,114+/m0/s1" CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H]1[C@@H]2C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@]2(C)[C@@H](C(C)CCCO)CC[C@@H]12 CC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC1CCC2(C)C(C1)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1C2CC(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2(C)C(C(C)CCCO)CCC12 FDSOKIQASAIROY-QQAFLKRBSA-N . PDC_01731 "Tripeptide 95 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate" Investigative . 1719.336 . C93H147N21O10 563.68 1718.16398 4.5648 124 22 19 52 "InChI=1S/C93H147N21O10/c1-56(23-22-46-115)65-36-37-66-82-67(52-81(93(65,66)3)114-91(124)79(35-15-21-45-99)112-89(122)77(33-13-19-43-97)109-85(118)70(102)49-59-55-105-73-29-9-6-26-64(59)73)92(2)39-38-61(106-86(119)74(30-10-16-40-94)110-87(120)75(31-11-17-41-95)107-83(116)68(100)47-57-53-103-71-27-7-4-24-62(57)71)50-60(92)51-80(82)113-90(123)78(34-14-20-44-98)111-88(121)76(32-12-18-42-96)108-84(117)69(101)48-58-54-104-72-28-8-5-25-63(58)72/h4-9,24-29,53-56,60-61,65-70,74-82,103-105,115H,10-23,30-52,94-102H2,1-3H3,(H,106,119)(H,107,116)(H,108,117)(H,109,118)(H,110,120)(H,111,121)(H,112,122)(H,113,123)(H,114,124)/t56?,60-,61+,65+,66-,67-,68-,69-,70-,74-,75-,76-,77-,78-,79-,80+,81-,82-,92-,93+/m0/s1" CC(CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)C[C@@H]4C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@]12C CC(CCCO)C1CCC2C3C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)Cc4c[nH]c5ccccc45)CC4CC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)Cc5c[nH]c6ccccc56)CCC4(C)C3CC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)Cc3c[nH]c4ccccc34)C12C LCQLSXIMCQFELO-QZQICHBTSA-N . PDC_01732 "Tripeptide 96 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate" Investigative . 1581.195 . C75H129N21O10S3 524.29 1579.939342 1.1625 109 19 22 49 "InChI=1S/C75H129N21O10S3/c1-44(14-13-28-97)50-18-19-51-64-52(37-63(75(50,51)3)96-70(103)58(17-9-12-27-78)91-73(106)62(36-49-40-84-43-87-49)95-67(100)55(81)23-31-109-6)74(2)24-20-46(88-68(101)56(15-7-10-25-76)89-71(104)60(34-47-38-82-41-85-47)93-65(98)53(79)21-29-107-4)32-45(74)33-59(64)92-69(102)57(16-8-11-26-77)90-72(105)61(35-48-39-83-42-86-48)94-66(99)54(80)22-30-108-5/h38-46,50-64,97H,7-37,76-81H2,1-6H3,(H,82,85)(H,83,86)(H,84,87)(H,88,101)(H,89,104)(H,90,105)(H,91,106)(H,92,102)(H,93,98)(H,94,99)(H,95,100)(H,96,103)/t44?,45-,46+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,74-,75+/m0/s1" CSCC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCSC)[C@@H]1[C@@H]2C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CCSC)[C@]2(C)[C@@H](C(C)CCCO)CC[C@@H]12 CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC1CCC2(C)C(C1)CC(NC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCSC)C1C2CC(NC(=O)C(CCCCN)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(N)CCSC)C2(C)C(C(C)CCCO)CCC12 GUBMZLFZSUKYEP-HIVHTDNHSA-N . PDC_01733 "Tripeptide 97 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate" Investigative . 1572.12 . C78H138N24O10 602.35 1571.102777 -0.7098 112 22 22 52 "InChI=1S/C78H138N24O10/c1-47(17-16-34-103)53-24-25-54-67-55(40-66(78(53,54)3)102-73(109)61(23-9-15-33-84)97-76(112)65(39-52-43-90-46-93-52)101-70(106)58(87)20-6-12-30-81)77(2)27-26-49(94-71(107)59(21-7-13-31-82)95-74(110)63(37-50-41-88-44-91-50)99-68(104)56(85)18-4-10-28-79)35-48(77)36-62(67)98-72(108)60(22-8-14-32-83)96-75(111)64(38-51-42-89-45-92-51)100-69(105)57(86)19-5-11-29-80/h41-49,53-67,103H,4-40,79-87H2,1-3H3,(H,88,91)(H,89,92)(H,90,93)(H,94,107)(H,95,110)(H,96,111)(H,97,112)(H,98,108)(H,99,104)(H,100,105)(H,101,106)(H,102,109)/t47?,48-,49+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,77-,78+/m0/s1" CC(CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](N)CCCCN)C[C@@H]4C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@@H](N)CCCCN)CC[C@]4(C)[C@H]3C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](N)CCCCN)[C@]12C CC(CCCO)C1CCC2C3C(NC(=O)C(CCCCN)NC(=O)C(Cc4cnc[nH]4)NC(=O)C(N)CCCCN)CC4CC(NC(=O)C(CCCCN)NC(=O)C(Cc5cnc[nH]5)NC(=O)C(N)CCCCN)CCC4(C)C3CC(NC(=O)C(CCCCN)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(N)CCCCN)C12C CMEDYJFVVBKTDK-BZGNMZNGSA-N . PDC_01734 "Tripeptide 98 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate" Investigative . 1728.411 . C90H138N18O10S3 485.62 1727.000546 6.4371 121 19 19 49 "InChI=1S/C90H138N18O10S3/c1-53(20-19-40-109)62-30-31-63-79-64(49-78(90(62,63)3)108-85(115)73(29-15-18-39-93)103-88(118)77(107-82(112)67(96)35-43-121-6)46-56-52-99-70-26-12-9-23-61(56)70)89(2)36-32-58(100-83(113)71(27-13-16-37-91)101-86(116)75(105-80(110)65(94)33-41-119-4)44-54-50-97-68-24-10-7-21-59(54)68)47-57(89)48-74(79)104-84(114)72(28-14-17-38-92)102-87(117)76(106-81(111)66(95)34-42-120-5)45-55-51-98-69-25-11-8-22-60(55)69/h7-12,21-26,50-53,57-58,62-67,71-79,97-99,109H,13-20,27-49,91-96H2,1-6H3,(H,100,113)(H,101,116)(H,102,117)(H,103,118)(H,104,114)(H,105,110)(H,106,111)(H,107,112)(H,108,115)/t53?,57-,58+,62+,63-,64-,65-,66-,67-,71-,72-,73-,74+,75-,76-,77-,78-,79-,89-,90+/m0/s1" CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](N)CCSC)[C@@H]1[C@@H]2C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCSC)[C@]2(C)[C@@H](C(C)CCCO)CC[C@@H]12 CSCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC1CCC2(C)C(C1)CC(NC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]c3ccccc13)NC(=O)C(N)CCSC)C1C2CC(NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(N)CCSC)C2(C)C(C(C)CCCO)CCC12 KHOOJWQLGLXNCZ-YRGYADPBSA-N . PDC_01735 "Tripeptide 99 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate" Investigative . 1563.369 . C72H135N15O10S6 438.25 1561.884062 3.5244 103 16 22 52 "InChI=1S/C72H135N15O10S6/c1-44(17-16-34-88)47-21-22-48-61-49(43-60(72(47,48)3)87-70(97)55(20-12-15-33-75)85-69(96)58(29-40-103-9)82-64(91)52(78)26-37-100-6)71(2)30-23-46(79-65(92)53(18-10-13-31-73)83-67(94)56(27-38-101-7)80-62(89)50(76)24-35-98-4)41-45(71)42-59(61)86-66(93)54(19-11-14-32-74)84-68(95)57(28-39-102-8)81-63(90)51(77)25-36-99-5/h44-61,88H,10-43,73-78H2,1-9H3,(H,79,92)(H,80,89)(H,81,90)(H,82,91)(H,83,94)(H,84,95)(H,85,96)(H,86,93)(H,87,97)/t44?,45-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,71-,72+/m0/s1" CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)[C@@H]1[C@@H]2C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)[C@]2(C)[C@@H](C(C)CCCO)CC[C@@H]12 CSCCC(N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC1CCC2(C)C(C1)CC(NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(N)CCSC)C1C2CC(NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(N)CCSC)C2(C)C(C(C)CCCO)CCC12 QDSZPUHVBVZLGP-RPYZZHFGSA-N . PDC_01736 "Tripeptide 100 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate" Investigative . 1659.231 . C96H135N15O10 438.25 1658.051636 6.462 121 16 16 46 "InChI=1S/C96H135N15O10/c1-62(29-28-52-112)71-45-46-72-85-73(61-84(96(71,72)3)111-91(118)79(44-24-27-51-99)106-94(121)83(58-68-40-20-9-21-41-68)110-88(115)76(102)55-65-34-14-6-15-35-65)95(2)48-47-70(103-89(116)77(42-22-25-49-97)104-92(119)81(56-66-36-16-7-17-37-66)108-86(113)74(100)53-63-30-10-4-11-31-63)59-69(95)60-80(85)107-90(117)78(43-23-26-50-98)105-93(120)82(57-67-38-18-8-19-39-67)109-87(114)75(101)54-64-32-12-5-13-33-64/h4-21,30-41,62,69-85,112H,22-29,42-61,97-102H2,1-3H3,(H,103,116)(H,104,119)(H,105,120)(H,106,121)(H,107,117)(H,108,113)(H,109,114)(H,110,115)(H,111,118)/t62?,69-,70+,71+,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-,95-,96+/m0/s1" CC(CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](N)Cc4ccccc4)C[C@@H]4C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](N)Cc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3ccccc3)[C@]12C CC(CCCO)C1CCC2C3C(NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(N)Cc4ccccc4)CC4CC(NC(=O)C(CCCCN)NC(=O)C(Cc5ccccc5)NC(=O)C(N)Cc5ccccc5)CCC4(C)C3CC(NC(=O)C(CCCCN)NC(=O)C(Cc3ccccc3)NC(=O)C(N)Cc3ccccc3)C12C JAKYDAJEIKNLBU-JLEVVGJKSA-N . PDC_01737 "Tripeptide 101 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate" Investigative . 1632.21 . C90H138N18O10 485.62 1631.084333 6.1458 118 19 16 43 "InChI=1S/C90H138N18O10/c1-50(2)77(94)86(116)101-68(30-16-19-37-91)80(110)105-72(41-54-47-97-65-27-13-10-24-59(54)65)83(113)100-58-35-36-89(8)57(44-58)45-71(104-84(114)73(42-55-48-98-66-28-14-11-25-60(55)66)106-81(111)69(31-17-20-38-92)102-87(117)78(95)51(3)4)76-63-34-33-62(53(7)23-22-40-109)90(63,9)75(46-64(76)89)108-85(115)74(43-56-49-99-67-29-15-12-26-61(56)67)107-82(112)70(32-18-21-39-93)103-88(118)79(96)52(5)6/h10-15,24-29,47-53,57-58,62-64,68-79,97-99,109H,16-23,30-46,91-96H2,1-9H3,(H,100,113)(H,101,116)(H,102,117)(H,103,118)(H,104,114)(H,105,110)(H,106,111)(H,107,112)(H,108,115)/t53?,57-,58+,62+,63-,64-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,89-,90+/m0/s1" CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@@H]1[C@@H]2C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@]2(C)[C@@H](C(C)CCCO)CC[C@@H]12 CC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CCC2(C)C(C1)CC(NC(=O)C(Cc1c[nH]c3ccccc13)NC(=O)C(CCCCN)NC(=O)C(N)C(C)C)C1C2CC(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCCN)NC(=O)C(N)C(C)C)C2(C)C(C(C)CCCO)CCC12 CUVHPZCAUYKPAQ-SDLAPACFSA-N . PDC_01738 "Tripeptide 94 - (3α,5β,7α,12α)-3,7,12-Triaminocholan-24-ol conjugate 2" Investigative . 1515.099 . C84H135N15O10 438.25 1514.051636 4.7019 109 16 16 43 "InChI=1S/C84H135N15O10/c1-50(2)71(88)80(107)92-62(33-19-22-40-85)74(101)96-66(44-54-27-13-10-14-28-54)77(104)91-58-38-39-83(8)57(47-58)48-65(95-78(105)67(45-55-29-15-11-16-30-55)97-75(102)63(34-20-23-41-86)93-81(108)72(89)51(3)4)70-60-37-36-59(53(7)26-25-43-100)84(60,9)69(49-61(70)83)99-79(106)68(46-56-31-17-12-18-32-56)98-76(103)64(35-21-24-42-87)94-82(109)73(90)52(5)6/h10-18,27-32,50-53,57-73,100H,19-26,33-49,85-90H2,1-9H3,(H,91,104)(H,92,107)(H,93,108)(H,94,109)(H,95,105)(H,96,101)(H,97,102)(H,98,103)(H,99,106)/t53?,57-,58+,59+,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,83-,84+/m0/s1" CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@@H]1[C@@H]2C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@]2(C)[C@@H](C(C)CCCO)CC[C@@H]12 CC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC1CCC2(C)C(C1)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)C(C)C)C1C2CC(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C(N)C(C)C)C2(C)C(C(C)CCCO)CCC12 AGMGSVRXVFYSRT-YWFPJNGNSA-N . PDC_01739 Tripeptide 102 - Prednisolone conjugate Investigative . 783.832 . C38H49N5O13 291.48 783.3326866 -0.1103 56 8 12 17 "InChI=1S/C38H49N5O13/c1-36-11-9-22(44)13-20(36)3-4-23-24-10-12-38(55,37(24,2)15-27(45)33(23)36)28(46)18-56-32(51)8-6-29(47)43-26(14-21-16-39-19-41-21)34(52)40-17-30(48)42-25(35(53)54)5-7-31(49)50/h9,11,13,16,19,23-27,33,45,55H,3-8,10,12,14-15,17-18H2,1-2H3,(H,39,41)(H,40,52)(H,42,48)(H,43,47)(H,49,50)(H,53,54)/t23-,24-,25-,26-,27-,33+,36-,37-,38-/m0/s1" C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O QKIHVOSWDSOROL-VBHMAXPFSA-N . PDC_01740 Dipeptide 41 - Prednisolone conjugate Investigative . 782.892 . C39H54N6O11 280.2 782.3850565 0.1539 56 8 12 18 "InChI=1S/C39H54N6O11/c1-37-12-10-24(46)15-22(37)6-7-25-26-11-13-39(55,38(26,2)17-29(47)34(25)37)30(48)20-56-33(51)9-8-31(49)45-28(16-23-18-41-21-43-23)35(52)42-19-32(50)44-27(36(53)54)5-3-4-14-40/h10,12,15,18,21,25-29,34,47,55H,3-9,11,13-14,16-17,19-20,40H2,1-2H3,(H,41,43)(H,42,52)(H,44,50)(H,45,49)(H,53,54)/t25-,26-,27-,28-,29-,34+,37-,38-,39-/m0/s1" C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCCCN)C(=O)O MQXMSVQFQTZCPO-NTQMJKROSA-N . PDC_01741 Tripeptide 103 - Prednisolone conjugate 1 Investigative . 1085.291 . C55H72N8O13S 306.04 1084.493955 4.03632 77 8 16 20 "InChI=1S/C55H72N8O13S/c1-34-15-18-39(19-16-34)77(73,74)63-30-38(58-33-63)27-43(60-51(71)76-52(2,3)4)48(68)57-29-46(67)59-42(14-10-11-25-56-50(70)75-32-35-12-8-7-9-13-35)49(69)62-61-37-21-23-53(5)36(26-37)17-20-40-41-22-24-55(72,45(66)31-64)54(41,6)28-44(65)47(40)53/h7-9,12-13,15-16,18-19,21,23,26,30,33,40-44,47,64-65,72H,10-11,14,17,20,22,24-25,27-29,31-32H2,1-6H3,(H,56,70)(H,57,68)(H,59,67)(H,60,71)(H,62,69)/t40-,41-,42-,43-,44-,47+,53-,54-,55-/m0/s1" Cc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)NN=C3C=C[C@@]4(C)C(=C3)CC[C@@H]3[C@@H]4[C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)c2)cc1 Cc1ccc(S(=O)(=O)n2cnc(CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)NN=C3C=CC4(C)C(=C3)CCC3C4C(O)CC4(C)C3CCC4(O)C(=O)CO)c2)cc1 XZGQQRUCSVDYAX-LRGSBFQTSA-N . PDC_01742 Tripeptide 103 - Prednisolone conjugate 2 Investigative . 696.85 . C35H52N8O7 258.14 696.395896 -0.5162 50 9 11 14 "InChI=1S/C35H52N8O7/c1-33-10-8-21(13-20(33)6-7-23-24-9-11-35(50,28(46)18-44)34(24,2)15-27(45)30(23)33)42-43-32(49)26(5-3-4-12-36)41-29(47)17-39-31(48)25(37)14-22-16-38-19-40-22/h8,10,13,16,19,23-27,30,44-45,50H,3-7,9,11-12,14-15,17-18,36-37H2,1-2H3,(H,38,40)(H,39,48)(H,41,47)(H,43,49)/t23-,24-,25-,26-,27-,30+,33-,34-,35-/m0/s1" C[C@]12C=CC(=NNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc3cnc[nH]3)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO CC12C=CC(=NNC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)Cc3cnc[nH]3)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO KEOCWLPIZKWIIB-QJDKKHEQSA-N . PDC_01743 Tripeptide 103 - Prednisolone conjugate 3 Investigative . 1227.416 . C64H86N6O18 384.18 1226.59986 2.4377 88 10 18 25 "InChI=1S/C64H86N6O18/c1-59-20-16-38(71)25-35(59)8-10-40-42-18-22-63(85,61(42,3)28-46(73)55(40)59)48(75)32-87-53(80)14-12-50(77)66-24-6-5-7-44(58(83)84)69-52(79)31-67-57(82)45(27-37-30-65-34-68-37)70-51(78)13-15-54(81)88-33-49(76)64(86)23-19-43-41-11-9-36-26-39(72)17-21-60(36,2)56(41)47(74)29-62(43,64)4/h17,21,25-26,30,34,40-47,55-56,73-74,85-86H,5-16,18-20,22-24,27-29,31-33H2,1-4H3,(H,65,68)(H,66,77)(H,67,82)(H,69,79)(H,70,78)(H,83,84)/t40-,41-,42-,43-,44-,45-,46-,47-,55+,56+,59-,60-,61-,62-,63-,64-/m0/s1" C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCCCNC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C(=O)O IWPQMXOOQIRRBG-ZJQUNKFLSA-N . PDC_01744 Tripeptide 104 - Prednisolone conjugate Investigative . 761.778 . C36H47N3O15 300.1 761.3007178 -0.6014 54 8 12 17 "InChI=1S/C36H47N3O15/c1-34-11-9-19(40)13-18(34)3-4-20-21-10-12-36(53,35(21,2)15-24(41)31(20)34)25(42)17-54-30(50)8-6-26(43)38-22(5-7-27(44)45)33(52)39-23(14-28(46)47)32(51)37-16-29(48)49/h9,11,13,20-24,31,41,53H,3-8,10,12,14-17H2,1-2H3,(H,37,51)(H,38,43)(H,39,52)(H,44,45)(H,46,47)(H,48,49)/t20-,21-,22-,23-,24-,31+,34-,35-,36-/m0/s1" C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O HPRGOBVWFWGENY-PHIZNSPUSA-N . PDC_01745 Tripeptide 103 - Prednisolone conjugate 4 Investigative . 1087.307 . C55H74N8O13S 306.04 1086.509605 4.26032 77 8 16 20 "InChI=1S/C55H74N8O13S/c1-34-15-18-39(19-16-34)77(73,74)63-30-38(58-33-63)27-43(60-51(71)76-52(2,3)4)48(68)57-29-46(67)59-42(14-10-11-25-56-50(70)75-32-35-12-8-7-9-13-35)49(69)62-61-37-21-23-53(5)36(26-37)17-20-40-41-22-24-55(72,45(66)31-64)54(41,6)28-44(65)47(40)53/h7-9,12-13,15-16,18-19,26,30,33,40-44,47,64-65,72H,10-11,14,17,20-25,27-29,31-32H2,1-6H3,(H,56,70)(H,57,68)(H,59,67)(H,60,71)(H,62,69)/t40-,41-,42-,43-,44-,47+,53-,54-,55-/m0/s1" Cc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)NN=C3C=C4CC[C@@H]5[C@H]([C@@H](O)C[C@@]6(C)[C@H]5CC[C@]6(O)C(=O)CO)[C@@]4(C)CC3)c2)cc1 Cc1ccc(S(=O)(=O)n2cnc(CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)NN=C3C=C4CCC5C(C(O)CC6(C)C5CCC6(O)C(=O)CO)C4(C)CC3)c2)cc1 NJUGMOXXBRGPBX-LRGSBFQTSA-N . PDC_01746 Tripeptide 103 - Prednisolone conjugate 5 Investigative . 1227.416 . C64H86N6O18 384.18 1226.59986 2.4377 88 10 18 25 "InChI=1S/C64H86N6O18/c1-59-20-16-38(71)25-35(59)8-10-40-42-18-22-63(85,61(42,3)28-46(73)55(40)59)48(75)32-87-53(80)14-12-50(77)66-24-6-5-7-44(58(83)84)69-52(79)31-67-57(82)45(27-37-30-65-34-68-37)70-51(78)13-15-54(81)88-33-49(76)64(86)23-19-43-41-11-9-36-26-39(72)17-21-60(36,2)56(41)47(74)29-62(43,64)4/h16,20,25-26,30,34,40-47,55-56,73-74,85-86H,5-15,17-19,21-24,27-29,31-33H2,1-4H3,(H,65,68)(H,66,77)(H,67,82)(H,69,79)(H,70,78)(H,83,84)/t40-,41-,42-,43-,44-,45-,46-,47-,55+,56+,59-,60-,61-,62-,63-,64-/m0/s1" C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCCCCC(NC(=O)CNC(=O)C(Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C(=O)O MOSVXPGATRBNQC-ZJQUNKFLSA-N . PDC_01747 Tripeptide 103 - Prednisolone conjugate 6 Investigative . 784.908 . C39H56N6O11 280.2 784.4007066 0.3779 56 8 12 18 "InChI=1S/C39H56N6O11/c1-37-12-10-24(46)15-22(37)6-7-25-26-11-13-39(55,38(26,2)17-29(47)34(25)37)30(48)20-56-33(51)9-8-31(49)45-28(16-23-18-41-21-43-23)35(52)42-19-32(50)44-27(36(53)54)5-3-4-14-40/h15,18,21,25-29,34,47,55H,3-14,16-17,19-20,40H2,1-2H3,(H,41,43)(H,42,52)(H,44,50)(H,45,49)(H,53,54)/t25-,26-,27-,28-,29-,34+,37-,38-,39-/m0/s1" C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCCCN)C(=O)O AOZFSCJYQUDJCO-NTQMJKROSA-N . PDC_01748 Tripeptide 103 - Prednisolone conjugate 7 Investigative . 698.866 . C35H54N8O7 258.14 698.4115461 -0.2922 50 9 11 14 "InChI=1S/C35H54N8O7/c1-33-10-8-21(13-20(33)6-7-23-24-9-11-35(50,28(46)18-44)34(24,2)15-27(45)30(23)33)42-43-32(49)26(5-3-4-12-36)41-29(47)17-39-31(48)25(37)14-22-16-38-19-40-22/h13,16,19,23-27,30,44-45,50H,3-12,14-15,17-18,36-37H2,1-2H3,(H,38,40)(H,39,48)(H,41,47)(H,43,49)/t23-,24-,25-,26-,27-,30+,33-,34-,35-/m0/s1" C[C@]12CCC(=NNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc3cnc[nH]3)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO CC12CCC(=NNC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)Cc3cnc[nH]3)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO ZCQQARLBMQWSLR-QJDKKHEQSA-N . PDC_01749 Tripeptide 103 - Prednisolone conjugate 8 Investigative . 763.794 . C36H49N3O15 300.1 763.3163679 -0.3774 54 8 12 17 "InChI=1S/C36H49N3O15/c1-34-11-9-19(40)13-18(34)3-4-20-21-10-12-36(53,35(21,2)15-24(41)31(20)34)25(42)17-54-30(50)8-6-26(43)38-22(5-7-27(44)45)33(52)39-23(14-28(46)47)32(51)37-16-29(48)49/h13,20-24,31,41,53H,3-12,14-17H2,1-2H3,(H,37,51)(H,38,43)(H,39,52)(H,44,45)(H,46,47)(H,48,49)/t20-,21-,22-,23-,24-,31+,34-,35-,36-/m0/s1" C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O SIOPHXHRYUEYQL-PHIZNSPUSA-N . PDC_01750 Tripeptide 103 - Prednisolone conjugate 9 Investigative . 785.848 . C38H51N5O13 291.48 785.3483367 0.1137 56 8 12 17 "InChI=1S/C38H51N5O13/c1-36-11-9-22(44)13-20(36)3-4-23-24-10-12-38(55,37(24,2)15-27(45)33(23)36)28(46)18-56-32(51)8-6-29(47)43-26(14-21-16-39-19-41-21)34(52)40-17-30(48)42-25(35(53)54)5-7-31(49)50/h13,16,19,23-27,33,45,55H,3-12,14-15,17-18H2,1-2H3,(H,39,41)(H,40,52)(H,42,48)(H,43,47)(H,49,50)(H,53,54)/t23-,24-,25-,26-,27-,33+,36-,37-,38-/m0/s1" C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O IRGIRGOLQUHXHW-VBHMAXPFSA-N . PDC_01751 Tripeptide 103 - Prednisolone conjugate 10 Investigative . 1229.432 . C64H88N6O18 384.18 1228.61551 2.6617 88 10 18 25 "InChI=1S/C64H88N6O18/c1-59-20-16-38(71)25-35(59)8-10-40-42-18-22-63(85,61(42,3)28-46(73)55(40)59)48(75)32-87-53(80)14-12-50(77)66-24-6-5-7-44(58(83)84)69-52(79)31-67-57(82)45(27-37-30-65-34-68-37)70-51(78)13-15-54(81)88-33-49(76)64(86)23-19-43-41-11-9-36-26-39(72)17-21-60(36,2)56(41)47(74)29-62(43,64)4/h25-26,30,34,40-47,55-56,73-74,85-86H,5-24,27-29,31-33H2,1-4H3,(H,65,68)(H,66,77)(H,67,82)(H,69,79)(H,70,78)(H,83,84)/t40-,41-,42-,43-,44-,45-,46-,47-,55+,56+,59-,60-,61-,62-,63-,64-/m0/s1" C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCCCCC(NC(=O)CNC(=O)C(Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C(=O)O HZOWRRBIYFBQNU-ZJQUNKFLSA-N . PDC_01752 ALEKEVAALEKENAALEKEVAALEKEVAGK - Dansyl chloride conjugate Investigative . 3455.982 . C153H252N38O50S 1411.07 3453.806522 -9.3436 242 45 47 121 "InChI=1S/C153H252N38O50S/c1-74(2)68-105(183-130(216)82(16)162-89(23)192)147(233)179-97(47-55-114(195)196)139(225)172-95(43-28-33-65-156)136(222)177-103(53-61-120(207)208)144(230)189-123(79(11)12)152(238)168-84(18)128(214)164-87(21)132(218)185-107(70-76(5)6)149(235)180-98(48-56-115(197)198)138(224)171-93(41-26-31-63-154)134(220)175-101(51-59-118(203)204)142(228)187-109(72-112(158)193)146(232)166-83(17)127(213)163-86(20)131(217)184-106(69-75(3)4)148(234)181-99(49-57-116(199)200)140(226)174-96(44-29-34-66-157)137(223)178-104(54-62-121(209)210)145(231)190-124(80(13)14)153(239)169-85(19)129(215)165-88(22)133(219)186-108(71-77(7)8)150(236)182-100(50-58-117(201)202)141(227)173-94(42-27-32-64-155)135(221)176-102(52-60-119(205)206)143(229)188-122(78(9)10)151(237)167-81(15)126(212)160-73-113(194)170-92(125(159)211)40-30-35-67-161-242(240,241)111-46-37-38-90-91(111)39-36-45-110(90)191(24)25/h36-39,45-46,74-88,92-109,122-124,161H,26-35,40-44,47-73,154-157H2,1-25H3,(H2,158,193)(H2,159,211)(H,160,212)(H,162,192)(H,163,213)(H,164,214)(H,165,215)(H,166,232)(H,167,237)(H,168,238)(H,169,239)(H,170,194)(H,171,224)(H,172,225)(H,173,227)(H,174,226)(H,175,220)(H,176,221)(H,177,222)(H,178,223)(H,179,233)(H,180,235)(H,181,234)(H,182,236)(H,183,216)(H,184,217)(H,185,218)(H,186,219)(H,187,228)(H,188,229)(H,189,230)(H,190,231)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)/t81-,82-,83-,84-,85-,86-,87-,88-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,122-,123-,124-/m0/s1" CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(N)=O)C(C)C)C(C)C)C(C)C CC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(CCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(N)=O)C(C)C)C(C)C)C(C)C FENMDJFVVUGTSB-QYPZKCSISA-N . PDC_01753 "ALEKEVAALEKENAALEKEVAALEKEVAGGC - 7-(2-Bromoacetyl)-10-methylbenzo[g]pteridine-2,4(3H,10H)-dione conjugate" Investigative . 3522.945 . C153H245N41O52S 1488.47 3520.750798 -12.5443 247 46 52 120 "InChI=1S/C153H245N41O52S/c1-69(2)59-99(184-128(221)77(16)162-84(23)195)145(238)180-90(38-47-110(200)201)137(230)173-88(35-27-31-57-156)134(227)178-96(44-53-116(212)213)142(235)190-119(74(11)12)150(243)168-79(18)126(219)164-82(21)130(223)186-101(61-71(5)6)147(240)181-91(39-48-111(202)203)136(229)172-86(33-25-29-55-154)132(225)176-94(42-51-114(208)209)140(233)188-103(64-107(158)197)144(237)166-78(17)125(218)163-81(20)129(222)185-100(60-70(3)4)146(239)182-92(40-49-112(204)205)138(231)175-89(36-28-32-58-157)135(228)179-97(45-54-117(214)215)143(236)191-120(75(13)14)151(244)169-80(19)127(220)165-83(22)131(224)187-102(62-72(7)8)148(241)183-93(41-50-113(206)207)139(232)174-87(34-26-30-56-155)133(226)177-95(43-52-115(210)211)141(234)189-118(73(9)10)149(242)167-76(15)124(217)161-65-108(198)160-66-109(199)170-104(122(159)216)67-247-68-106(196)85-37-46-105-98(63-85)171-121-123(194(105)24)192-153(246)193-152(121)245/h37,46,63,69-83,86-97,99-104,118-120H,25-36,38-45,47-62,64-68,154-157H2,1-24H3,(H2,158,197)(H2,159,216)(H,160,198)(H,161,217)(H,162,195)(H,163,218)(H,164,219)(H,165,220)(H,166,237)(H,167,242)(H,168,243)(H,169,244)(H,170,199)(H,172,229)(H,173,230)(H,174,232)(H,175,231)(H,176,225)(H,177,226)(H,178,227)(H,179,228)(H,180,238)(H,181,240)(H,182,239)(H,183,241)(H,184,221)(H,185,222)(H,186,223)(H,187,224)(H,188,233)(H,189,234)(H,190,235)(H,191,236)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,193,245,246)/t76-,77-,78-,79-,80-,81-,82-,83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,100-,101-,102-,103-,104-,118-,119-,120-/m0/s1" CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(=O)c1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2C)C(N)=O)C(C)C)C(C)C)C(C)C CC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NCC(=O)NC(CSCC(=O)c1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2C)C(N)=O)C(C)C)C(C)C)C(C)C XLBFIWQSJFFTQN-UKMRWKEVSA-N . PDC_01754 "CGGALEKEVAALEKENAALEKEVAALEKEVA - 7-(2-Bromoacetyl)-10-methylbenzo[g]pteridine-2,4(3H,10H)-dione conjugate" Investigative . 3522.945 . C153H245N41O52S 1488.47 3520.750798 -12.5443 247 46 52 120 "InChI=1S/C153H245N41O52S/c1-69(2)59-99(184-127(220)77(16)162-109(199)66-160-108(198)65-161-131(224)104(170-84(23)195)67-247-68-106(196)85-37-46-105-98(63-85)171-121-123(194(105)24)192-153(246)193-152(121)245)145(238)180-90(38-47-110(200)201)137(230)173-88(35-27-31-57-156)134(227)178-96(44-53-116(212)213)142(235)190-119(74(11)12)150(243)168-79(18)125(218)165-82(21)129(222)186-101(61-71(5)6)147(240)181-91(39-48-111(202)203)136(229)172-86(33-25-29-55-154)132(225)176-94(42-51-114(208)209)140(233)188-103(64-107(158)197)144(237)167-78(17)124(217)164-81(20)128(221)185-100(60-70(3)4)146(239)182-92(40-49-112(204)205)139(232)175-89(36-28-32-58-157)135(228)179-97(45-54-117(214)215)143(236)191-120(75(13)14)151(244)169-80(19)126(219)166-83(22)130(223)187-102(62-72(7)8)148(241)183-93(41-50-113(206)207)138(231)174-87(34-26-30-56-155)133(226)177-95(43-52-115(210)211)141(234)189-118(73(9)10)149(242)163-76(15)122(159)216/h37,46,63,69-83,86-97,99-104,118-120H,25-36,38-45,47-62,64-68,154-157H2,1-24H3,(H2,158,197)(H2,159,216)(H,160,198)(H,161,224)(H,162,199)(H,163,242)(H,164,217)(H,165,218)(H,166,219)(H,167,237)(H,168,243)(H,169,244)(H,170,195)(H,172,229)(H,173,230)(H,174,231)(H,175,232)(H,176,225)(H,177,226)(H,178,227)(H,179,228)(H,180,238)(H,181,240)(H,182,239)(H,183,241)(H,184,220)(H,185,221)(H,186,222)(H,187,223)(H,188,233)(H,189,234)(H,190,235)(H,191,236)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,193,245,246)/t76-,77-,78-,79-,80-,81-,82-,83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,100-,101-,102-,103-,104-,118-,119-,120-/m0/s1" CC(=O)N[C@@H](CSCC(=O)c1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C CC(=O)NC(CSCC(=O)c1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2C)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)C)C(C)C)C(C)C LYQCHZWDXIYGLH-UKMRWKEVSA-N . PDC_01755 RRLSYSRRRF - 2-pyrrolinodoxorubicin conjugate 1 Investigative . 2073.304 . C95H137N27O26 893.64 2072.022808 -6.53555 148 33 32 58 "InChI=1S/C95H137N27O26/c1-47(2)38-60(86(140)120-63(45-124)89(143)119-61(40-50-25-27-51(125)28-26-50)87(141)121-62(44-123)88(142)116-56(21-13-33-109-92(101)102)83(137)114-55(20-12-32-108-91(99)100)82(136)115-57(22-14-34-110-93(103)104)84(138)117-59(80(96)134)39-49-16-6-5-7-17-49)118-85(139)58(23-15-35-111-94(105)106)113-81(135)54(19-11-31-107-90(97)98)112-68(127)29-30-69(128)146-46-67(126)95(144)42-53-72(66(43-95)148-70-41-64(75(129)48(3)147-70)122-36-8-9-37-122)79(133)74-73(77(53)131)76(130)52-18-10-24-65(145-4)71(52)78(74)132/h5-8,10,16-18,24-28,36,47-48,54-64,66,70,75,123-125,129,131,133,144H,9,11-15,19-23,29-35,37-46H2,1-4H3,(H2,96,134)(H,112,127)(H,113,135)(H,114,137)(H,115,136)(H,116,142)(H,117,138)(H,118,139)(H,119,143)(H,120,140)(H,121,141)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t48-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,70-,75+,95-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C[C@@H]3O[C@H]1C[C@H](N2C=CCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(N)=O)CC3OC1CC(N2C=CCC2)C(O)C(C)O1 NIDCZFDJNSPUFD-CLNZHFMNSA-N . PDC_01756 RRLSYSRRRF - 2-pyrrolinodoxorubicin conjugate 2 Investigative . 2021.228 . C91H133N27O26 916.42 2019.991507 -7.79625 144 34 32 57 "InChI=1S/C91H133N27O26/c1-43(2)34-57(82(136)117-60(41-120)85(139)116-58(36-46-23-25-47(121)26-24-46)83(137)118-59(40-119)84(138)113-53(19-11-31-106-88(98)99)79(133)111-52(18-10-30-105-87(96)97)78(132)112-54(20-12-32-107-89(100)101)80(134)114-56(76(93)130)35-45-14-6-5-7-15-45)115-81(135)55(21-13-33-108-90(102)103)110-77(131)51(17-9-29-104-86(94)95)109-64(123)27-28-65(124)142-42-63(122)91(140)38-49-68(62(39-91)144-66-37-50(92)71(125)44(3)143-66)75(129)70-69(73(49)127)72(126)48-16-8-22-61(141-4)67(48)74(70)128/h5-8,14-16,22-26,43-44,50-60,62,66,71,119-121,125,127,129,140H,9-13,17-21,27-42,92H2,1-4H3,(H2,93,130)(H,109,123)(H,110,131)(H,111,133)(H,112,132)(H,113,138)(H,114,134)(H,115,135)(H,116,139)(H,117,136)(H,118,137)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)/t44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,66-,71+,91-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(N)=O)CC3OC1CC(N)C(O)C(C)O1 SBNDWSLWJNAJMR-SHTGAUFWSA-N . PDC_01757 RRLSYSRRRF - 2-pyrrolinodoxorubicin conjugate 3 Investigative . 2243.471 . C106H143N27O28 928.73 2242.059587 -4.21625 161 34 33 60 "InChI=1S/C106H143N27O28/c1-52(2)42-71(96(151)131-74(49-135)99(154)130-72(44-55-31-33-56(136)34-32-55)97(152)132-73(48-134)98(153)127-66(27-15-39-120-102(112)113)93(148)125-65(26-14-38-119-101(110)111)92(147)126-67(28-16-40-121-103(114)115)94(149)128-70(90(107)145)43-54-18-6-5-7-19-54)129-95(150)68(29-17-41-122-104(116)117)124-91(146)64(25-13-37-118-100(108)109)123-78(138)35-36-79(139)158-51-77(137)106(156)46-62-82(89(144)84-83(87(62)142)86(141)61-24-12-30-75(157-4)81(61)88(84)143)76(47-106)161-80-45-69(85(140)53(3)160-80)133-105(155)159-50-63-59-22-10-8-20-57(59)58-21-9-11-23-60(58)63/h5-12,18-24,30-34,52-53,63-74,76,80,85,134-136,140,142,144,156H,13-17,25-29,35-51H2,1-4H3,(H2,107,145)(H,123,138)(H,124,146)(H,125,148)(H,126,147)(H,127,153)(H,128,149)(H,129,150)(H,130,154)(H,131,151)(H,132,152)(H,133,155)(H4,108,109,118)(H4,110,111,119)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)/t53-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,80-,85+,106-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(N)=O)CC3OC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1 IMYMFWAAPCYCFS-ZECXTHEUSA-N . PDC_01758 "RRRRRRRRG - Xanthylium, 9-[2-carboxy-6-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)-, chloride (1:1) conjugate" Investigative . 1982.279 . C85H138N37O19+ 956.42 1981.096422 -6.71044 141 38 25 66 "InChI=1S/C85H137N37O19/c1-120(2)45-27-29-47-60(40-45)141-61-41-46(121(3)4)28-30-48(61)65(47)66-49(16-7-17-50(66)76(137)138)67(128)112-52(19-9-33-104-79(88)89)69(130)114-54(21-11-35-106-81(92)93)71(132)116-56(23-13-37-108-83(96)97)73(134)118-58(25-15-39-110-85(100)101)75(136)119-57(24-14-38-109-84(98)99)74(135)117-55(22-12-36-107-82(94)95)72(133)115-53(20-10-34-105-80(90)91)70(131)113-51(18-8-32-103-78(86)87)68(129)111-42-62(123)102-31-6-5-26-59(77(139)140)122(43-63(124)125)44-64(126)127/h7,16-17,27-30,40-41,51-59H,5-6,8-15,18-26,31-39,42-44H2,1-4H3,(H45-,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140)/p+1/t51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1" CN(C)c1ccc2c(-c3c(C(=O)O)cccc3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)c3ccc(N(C)C)cc3[o+]c2c1 CN(C)c1ccc2c(-c3c(C(=O)O)cccc3C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c3ccc(N(C)C)cc3[o+]c2c1 WSYQUVOYMUWBAN-CHSOLAMVSA-O . PDC_01759 "RRRRRRRRG - Diaqua[N2,N2-bis[(carboxy-κO)methyl]-L-lysinato(3-)-κN2,κO]-nickelate(1-) conjugate" Investigative . 1702.562 . C62H120N35NiO18- 917.11 1700.890948 -17.33804 116 34 25 61 . CC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCCCCC1C(=O)[O-]->[Ni+2]23(<-O)(<-O)<-[O-]C(=O)CN->21CC(=O)[O-]->3 CC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCCCCC1C(=O)[O-]->[Ni+2]23(<-O)(<-O)<-[O-]C(=O)CN->21CC(=O)[O-]->3 . . PDC_01760 XXXXXXXXG - Nitrilotriacetic acid conjugate Investigative . 3629.543 . C166H247N35O40S8 1136.38 3626.613526 9.58644 249 37 46 77 "InChI=1S/C166H247N35O40S8/c1-81-89(9)134(97(17)106-70-159(26,27)234-126(81)106)242(218,219)193-151(167)176-62-44-52-114(142(208)184-78-123(203)175-61-43-42-60-122(150(216)217)201(79-124(204)205)80-125(206)207)186-144(210)116(54-46-64-178-153(169)195-244(222,223)136-91(11)83(3)128-108(99(136)19)72-161(30,31)236-128)188-146(212)118(56-48-66-180-155(171)197-246(226,227)138-93(13)85(5)130-110(101(138)21)74-163(34,35)238-130)190-148(214)120(58-50-68-182-157(173)199-248(230,231)140-95(15)87(7)132-112(103(140)23)76-165(38,39)240-132)192-149(215)121(59-51-69-183-158(174)200-249(232,233)141-96(16)88(8)133-113(104(141)24)77-166(40,41)241-133)191-147(213)119(57-49-67-181-156(172)198-247(228,229)139-94(14)86(6)131-111(102(139)22)75-164(36,37)239-131)189-145(211)117(55-47-65-179-154(170)196-245(224,225)137-92(12)84(4)129-109(100(137)20)73-162(32,33)237-129)187-143(209)115(185-105(25)202)53-45-63-177-152(168)194-243(220,221)135-90(10)82(2)127-107(98(135)18)71-160(28,29)235-127/h114-122H,42-80H2,1-41H3,(H,175,203)(H,184,208)(H,185,202)(H,186,210)(H,187,209)(H,188,212)(H,189,211)(H,190,214)(H,191,213)(H,192,215)(H,204,205)(H,206,207)(H,216,217)(H3,167,176,193)(H3,168,177,194)(H3,169,178,195)(H3,170,179,196)(H3,171,180,197)(H3,172,181,198)(H3,173,182,199)(H3,174,183,200)/t114-,115-,116-,117-,118-,119-,120-,121-,122-/m0/s1" CC(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NCC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O CC(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O GSHGCFXBJJIRHL-JWQAZJPFSA-N . PDC_01761 RRRRRRRRG - Nitrilotriacetic acid conjugate 1 Investigative . 3482.369 . C160H234N34O37S8 1055.82 3479.523982 9.98274 239 33 45 67 "InChI=1S/C160H234N34O37S8/c1-77-85(9)129(93(17)102-68-153(26,27)223-121(77)102)232(207,208)186-145(161)169-60-42-50-110(137(199)177-76-120(198)231-194-118(196)58-59-119(194)197)179-139(201)112(52-44-62-171-147(163)188-234(211,212)131-87(11)79(3)123-104(95(131)19)70-155(30,31)225-123)181-141(203)114(54-46-64-173-149(165)190-236(215,216)133-89(13)81(5)125-106(97(133)21)72-157(34,35)227-125)183-143(205)116(56-48-66-175-151(167)192-238(219,220)135-91(15)83(7)127-108(99(135)23)74-159(38,39)229-127)185-144(206)117(57-49-67-176-152(168)193-239(221,222)136-92(16)84(8)128-109(100(136)24)75-160(40,41)230-128)184-142(204)115(55-47-65-174-150(166)191-237(217,218)134-90(14)82(6)126-107(98(134)22)73-158(36,37)228-126)182-140(202)113(53-45-63-172-148(164)189-235(213,214)132-88(12)80(4)124-105(96(132)20)71-156(32,33)226-124)180-138(200)111(178-101(25)195)51-43-61-170-146(162)187-233(209,210)130-86(10)78(2)122-103(94(130)18)69-154(28,29)224-122/h110-117H,42-76H2,1-41H3,(H,177,199)(H,178,195)(H,179,201)(H,180,200)(H,181,203)(H,182,202)(H,183,205)(H,184,204)(H,185,206)(H3,161,169,186)(H3,162,170,187)(H3,163,171,188)(H3,164,172,189)(H3,165,173,190)(H3,166,174,191)(H3,167,175,192)(H3,168,176,193)/t110-,111-,112-,113-,114-,115-,116-,117-/m0/s1" CC(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NCC(=O)ON1C(=O)CCC1=O CC(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NCC(=O)ON1C(=O)CCC1=O MRYHHLGBEYJXSP-IHPCJIDGSA-N . PDC_01762 RRRRRRRRG - Nitrilotriacetic acid conjugate 2 Investigative . 3343.259 . C154H229N33O34S8 1026.36 3340.497039 10.28274 229 34 42 65 "InChI=1S/C154H229N33O34S8/c1-74-82(9)123(90(17)98-65-147(25,26)214-115(74)98)222(198,199)180-139(156)164-57-41-49-106(155)131(190)173-108(51-43-59-166-141(158)182-224(202,203)125-84(11)76(3)117-100(92(125)19)67-149(29,30)216-117)133(192)175-110(53-45-61-168-143(160)184-226(206,207)127-86(13)78(5)119-102(94(127)21)69-151(33,34)218-119)135(194)177-112(55-47-63-170-145(162)186-228(210,211)129-88(15)80(7)121-104(96(129)23)71-153(37,38)220-121)137(196)179-113(56-48-64-171-146(163)187-229(212,213)130-89(16)81(8)122-105(97(130)24)72-154(39,40)221-122)138(197)178-111(54-46-62-169-144(161)185-227(208,209)128-87(14)79(6)120-103(95(128)22)70-152(35,36)219-120)136(195)176-109(52-44-60-167-142(159)183-225(204,205)126-85(12)77(4)118-101(93(126)20)68-150(31,32)217-118)134(193)174-107(132(191)172-73-114(188)189)50-42-58-165-140(157)181-223(200,201)124-83(10)75(2)116-99(91(124)18)66-148(27,28)215-116/h106-113H,41-73,155H2,1-40H3,(H,172,191)(H,173,190)(H,174,193)(H,175,192)(H,176,195)(H,177,194)(H,178,197)(H,179,196)(H,188,189)(H3,156,164,180)(H3,157,165,181)(H3,158,166,182)(H3,159,167,183)(H3,160,168,184)(H3,161,169,185)(H3,162,170,186)(H3,163,171,187)/t106-,107-,108-,109-,110-,111-,112-,113-/m0/s1" Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@@H](N)CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2 Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC(N)C(=O)NC(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NC(CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)C2 HPVKODRMWSEGER-YNXUWQEISA-N . PDC_01763 Tetrapeptide 46 - Porfirin derivative conjugate 1 Investigative . 1745.77 . C86H96N12O28 646.73 1744.6457 -0.75333 126 24 29 26 "InChI=1S/C86H96N12O28/c87-86(88)89-33-5-10-55-79(115)90-36-64(103)96-58(35-65(104)105)81(117)98-57(82(118)119)9-3-2-8-56(80(116)97-55)95-63(102)12-6-34-120-59-11-4-1-7-46(59)69-53-31-29-51(93-53)67(41-15-21-44(22-16-41)122-84-77(113)74(110)71(107)61(38-100)125-84)49-27-25-47(91-49)66(40-13-19-43(20-14-40)121-83-76(112)73(109)70(106)60(37-99)124-83)48-26-28-50(92-48)68(52-30-32-54(69)94-52)42-17-23-45(24-18-42)123-85-78(114)75(111)72(108)62(39-101)126-85/h1-4,7,11,13-32,55-58,60-62,70-78,83-85,93-94,99-101,106-114H,5-6,8-10,12,33-39H2,(H,90,115)(H,95,102)(H,96,103)(H,97,116)(H,98,117)(H,104,105)(H,118,119)(H4,87,88,89)/b3-2+,66-47?,66-48?,67-49?,67-51?,68-50?,68-52?,69-53?,69-54?/t55-,56-,57-,58-,60+,61+,62+,70+,71+,72+,73-,74-,75-,76+,77+,78+,83+,84+,85+/m0/s1" N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)CCCOc2ccccc2-c2c3ccc([nH]3)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c3nc(c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4nc(c(-c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)c5ccc2[nH]5)C=C4)C=C3)C/C=C/C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O N=C(N)NCCCC1NC(=O)C(NC(=O)CCCOc2ccccc2-c2c3ccc([nH]3)c(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)c3nc(c(-c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4)c4nc(c(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)c5ccc2[nH]5)C=C4)C=C3)CC=CCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O WRLKYLDRISFPAC-ASNAXQACSA-N . PDC_01765 Tetrapeptide 46 - Porfirin derivative conjugate 2 Investigative . 2250.214 . C110H120N12O40 719.57 2248.772477 6.09627 162 12 41 38 "InChI=1S/C110H120N12O40/c1-52(123)145-49-84-94(148-55(4)126)97(151-58(7)129)100(154-61(10)132)107(160-84)157-67-31-25-64(26-32-67)90-71-37-39-73(115-71)91(65-27-33-68(34-28-65)158-108-101(155-62(11)133)98(152-59(8)130)95(149-56(5)127)85(161-108)50-146-53(2)124)75-41-43-77(117-75)93(78-44-42-76(118-78)92(74-40-38-72(90)116-74)66-29-35-69(36-30-66)159-109-102(156-63(12)134)99(153-60(9)131)96(150-57(6)128)86(162-109)51-147-54(3)125)70-19-13-16-23-83(70)144-46-18-24-87(135)119-80-20-14-15-21-81(106(142)143)122-105(141)82(47-89(137)138)120-88(136)48-114-103(139)79(121-104(80)140)22-17-45-113-110(111)112/h13-16,19,23,25-44,79-82,84-86,94-102,107-109,117-118H,17-18,20-22,24,45-51H2,1-12H3,(H,114,139)(H,119,135)(H,120,136)(H,121,140)(H,122,141)(H,137,138)(H,142,143)(H4,111,112,113)/b15-14+,90-71?,90-72?,91-73?,91-75?,92-74?,92-76?,93-77?,93-78?/t79-,80-,81-,82-,84+,85+,86+,94+,95+,96+,97-,98-,99-,100+,101+,102+,107+,108+,109+/m0/s1" CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3c4nc(c(-c5ccc(O[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)cc5)c5ccc([nH]5)c(-c5ccccc5OCCCC(=O)N[C@H]5C/C=C/C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC5=O)c5ccc([nH]5)c(-c5ccc(O[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)cc5)c5nc3C=C5)C=C4)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O CC(=O)OCC1OC(Oc2ccc(-c3c4nc(c(-c5ccc(OC6OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)cc5)c5ccc([nH]5)c(-c5ccccc5OCCCC(=O)NC5CC=CCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC5=O)c5ccc([nH]5)c(-c5ccc(OC6OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)cc5)c5nc3C=C5)C=C4)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O KGRXGZFWADHLSF-CZLWGWQNSA-N . PDC_01767 Tetrapeptide 47 - Porfirin derivative conjugate Investigative . 2557.673 . C127H145N13O42S 743.74 2555.933077 9.41263 183 11 45 40 "InChI=1S/C127H145N13O42S/c1-61-62(2)117(63(3)83-56-127(19,20)182-107(61)83)183(160,161)140-125(129)130-53-25-30-93-119(157)131-57-101(154)137-95(55-102(155)181-126(16,17)18)121(159)138-92(118(128)156)28-22-23-29-94(120(158)139-93)136-100(153)32-26-54-162-96-31-24-21-27-82(96)106-90-51-49-88(134-90)104(77-35-41-80(42-36-77)176-123-115(173-74(14)151)112(170-71(11)148)109(167-68(8)145)98(179-123)59-164-65(5)142)86-47-45-84(132-86)103(76-33-39-79(40-34-76)175-122-114(172-73(13)150)111(169-70(10)147)108(166-67(7)144)97(178-122)58-163-64(4)141)85-46-48-87(133-85)105(89-50-52-91(106)135-89)78-37-43-81(44-38-78)177-124-116(174-75(15)152)113(171-72(12)149)110(168-69(9)146)99(180-124)60-165-66(6)143/h21-24,27,31,33-52,92-95,97-99,108-116,122-124,134-135H,25-26,28-30,32,53-60H2,1-20H3,(H2,128,156)(H,131,157)(H,136,153)(H,137,154)(H,138,159)(H,139,158)(H3,129,130,140)/b23-22+,103-84?,103-85?,104-86?,104-88?,105-87?,105-89?,106-90?,106-91?/t92-,93-,94-,95-,97+,98+,99+,108+,109+,110+,111-,112-,113-,114+,115+,116+,122+,123+,124+/m0/s1" CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3c4nc(c(-c5ccc(O[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)cc5)c5ccc([nH]5)c(-c5ccccc5OCCCC(=O)N[C@H]5C/C=C/C[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c6c(C)c(C)c7c(c6C)CC(C)(C)O7)NC5=O)c5ccc([nH]5)c(-c5ccc(O[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)cc5)c5nc3C=C5)C=C4)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O CC(=O)OCC1OC(Oc2ccc(-c3c4nc(c(-c5ccc(OC6OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)cc5)c5ccc([nH]5)c(-c5ccccc5OCCCC(=O)NC5CC=CCC(C(N)=O)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(CCCNC(=N)NS(=O)(=O)c6c(C)c(C)c7c(c6C)CC(C)(C)O7)NC5=O)c5ccc([nH]5)c(-c5ccc(OC6OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)cc5)c5nc3C=C5)C=C4)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O QEPYXCBXLPSCSG-JGSCKRARSA-N . PDC_01769 "LRRAXLG - Adenosine 5-(trihydrogen diphosphate), P-anhydride with phosphorothioic acid conjugate" Investigative . 1376.246 . C46H80N19O22P3S 652.8 1375.465886 -5.00376 91 21 26 39 "InChI=1S/C46H80N19O22P3S/c1-21(2)13-27(39(73)55-16-32(68)69)63-43(77)29(15-54-31(67)18-91-90(82,83)87-89(80,81)86-88(78,79)84-17-30-34(70)35(71)44(85-30)65-20-58-33-36(47)56-19-57-37(33)65)64-38(72)23(5)59-40(74)25(9-7-11-52-45(48)49)61-41(75)26(10-8-12-53-46(50)51)62-42(76)28(14-22(3)4)60-24(6)66/h19-23,25-30,34-35,44,70-71H,7-18H2,1-6H3,(H,54,67)(H,55,73)(H,59,74)(H,60,66)(H,61,75)(H,62,76)(H,63,77)(H,64,72)(H,68,69)(H,78,79)(H,80,81)(H,82,83)(H2,47,56,57)(H4,48,49,52)(H4,50,51,53)/t23-,25-,26-,27-,28-,29-,30+,34+,35+,44+/m0/s1" CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CNC(=O)CSP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CNC(=O)CSP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(=O)NC(CC(C)C)C(=O)NCC(=O)O GRWCHCPXKAYQRV-WZLZAEJESA-N . PDC_01770 "LRRAXLG - 3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-sulfonic acid conjugate 1" Investigative . 1345.699 . C62H100N14O15S2 449.58 1344.693401 1.81056 93 15 17 31 "InChI=1S/C62H100N14O15S2/c1-31(2)27-45(54(81)68-30-48(78)79)73-58(85)47(29-63)74-53(80)39(11)69-55(82)43(19-17-25-66-59(64)75-92(86,87)51-35(7)33(5)49-41(37(51)9)21-23-61(13,14)90-49)71-56(83)44(72-57(84)46(28-32(3)4)70-40(12)77)20-18-26-67-60(65)76-93(88,89)52-36(8)34(6)50-42(38(52)10)22-24-62(15,16)91-50/h31-32,39,43-47H,17-30,63H2,1-16H3,(H,68,81)(H,69,82)(H,70,77)(H,71,83)(H,72,84)(H,73,85)(H,74,80)(H,78,79)(H3,64,66,75)(H3,65,67,76)/t39-,43-,44-,45-,46-,47-/m0/s1" CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)N[C@@H](C)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)NC(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)NC(C)C(=O)NC(CN)C(=O)NC(CC(C)C)C(=O)NCC(=O)O SNGKUQNPOMVOJE-MFHLCRNXSA-N . PDC_01771 "LRRAXLG - 3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-sulfonic acid conjugate 2" Investigative . 1429.773 . C66H104N14O17S2 461.89 1428.71453 2.76406 99 15 18 34 "InChI=1S/C66H104N14O17S2/c1-18-29-95-64(90)72-32-50(61(89)77-48(30-34(2)3)57(85)71-33-51(82)83)78-56(84)42(12)73-58(86)46(21-19-27-69-62(67)79-98(91,92)54-38(8)36(6)52-44(40(54)10)23-25-65(14,15)96-52)75-59(87)47(76-60(88)49(31-35(4)5)74-43(13)81)22-20-28-70-63(68)80-99(93,94)55-39(9)37(7)53-45(41(55)11)24-26-66(16,17)97-53/h18,34-35,42,46-50H,1,19-33H2,2-17H3,(H,71,85)(H,72,90)(H,73,86)(H,74,81)(H,75,87)(H,76,88)(H,77,89)(H,78,84)(H,82,83)(H3,67,69,79)(H3,68,70,80)/t42-,46-,47-,48-,49-,50-/m0/s1" C=CCOC(=O)NC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O C=CCOC(=O)NCC(NC(=O)C(C)NC(=O)C(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)C(CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)O OLKNNPTUDQTKKR-CHIMUEJESA-N . PDC_01773 GAQVWGFSAK - 4-[(3-Methyl-2(3H)-benzothiazolylidene)methyl]quinoline conjugate Investigative . 1507.848 . C78H104N15O14S+ 440.55 1506.76024 3.4234 108 15 16 45 "InChI=1S/C78H103N15O14S/c1-48(2)70(77(105)89-60(42-53-44-81-56-29-18-16-27-54(53)56)73(101)83-46-68(98)86-59(41-51-25-13-12-14-26-51)75(103)90-61(47-94)76(104)85-50(4)72(100)88-58(78(106)107)30-22-23-38-79)91-74(102)57(35-36-65(80)95)87-71(99)49(3)84-67(97)45-82-66(96)34-15-10-8-6-7-9-11-24-39-93-40-37-52(55-28-17-19-31-62(55)93)43-69-92(5)63-32-20-21-33-64(63)108-69/h12-14,16-21,25-29,31-33,37,40,43-44,48-50,57-61,70,81,94H,6-11,15,22-24,30,34-36,38-39,41-42,45-47,79H2,1-5H3,(H12-,80,82,83,84,85,86,87,88,89,90,91,95,96,97,98,99,100,101,102,103,104,105,106,107)/p+1/t49-,50-,57-,58-,59-,60-,61-,70-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)CCCCCCCCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O CC(NC(=O)CNC(=O)CCCCCCCCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)C(C)C WVFXCPIDIHRDCK-AVKMWJICSA-O . PDC_01774 KAQSWGKSAK - 4-[(3-Methyl-2(3H)-benzothiazolylidene)methyl]quinoline conjugate Investigative . 1547.914 . C77H112N17O15S+ 512.82 1546.823903 1.0508 110 18 19 51 "InChI=1S/C77H111N17O15S/c1-48(84-72(103)55(27-17-20-37-78)86-66(98)33-10-8-6-4-5-7-9-23-40-94-63-31-15-16-32-64(63)110-68(94)43-50-36-41-93(3)62-30-14-12-25-53(50)62)69(100)88-57(34-35-65(81)97)74(105)92-61(47-96)76(107)90-59(42-51-44-82-54-26-13-11-24-52(51)54)71(102)83-45-67(99)87-56(28-18-21-38-79)73(104)91-60(46-95)75(106)85-49(2)70(101)89-58(77(108)109)29-19-22-39-80/h11-16,24-26,30-32,36,41,43-44,48-49,55-61,82,95-96H,4-10,17-23,27-29,33-35,37-40,42,45-47,78-80H2,1-3H3,(H12-,81,83,84,85,86,87,88,89,90,91,92,97,98,99,100,101,102,103,104,105,106,107,108,109)/p+1/t48-,49-,55-,56-,57-,58-,59-,60-,61-/m0/s1" C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCCCCCCCCCN1C(=Cc2cc[n+](C)c3ccccc23)Sc2ccccc21)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O CC(NC(=O)C(CCCCN)NC(=O)CCCCCCCCCCN1C(=Cc2cc[n+](C)c3ccccc23)Sc2ccccc21)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O SGARWAAPDFSYHY-APEDHDDMSA-O . PDC_01776 "GLKKG - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate" Investigative . 1520.746 . C80H101N11O19 406.22 1519.72752 4.4809 110 5 25 43 "InChI=1S/C80H101N11O19/c1-9-12-15-18-21-24-33-86-67(97)47-37-53-54(38-48(47)68(86)98)74(104)89(73(53)103)43-62(92)83-59(29-27-31-82-66(96)61(36-46(4)5)85-64(94)45-91-77(107)57-41-51-52(42-58(57)78(91)108)72(102)88(71(51)101)35-26-23-20-17-14-11-3)65(95)81-32-28-30-60(79(109)110-80(6,7)8)84-63(93)44-90-75(105)55-39-49-50(40-56(55)76(90)106)70(100)87(69(49)99)34-25-22-19-16-13-10-2/h37-42,46,59-61H,9-36,43-45H2,1-8H3,(H,81,95)(H,82,96)(H,83,92)(H,84,93)(H,85,94)/t59-,60-,61-/m0/s1" CCCCCCCCn1c(=O)c2cc3c(=O)n(CC(=O)N[C@@H](CCCNC(=O)[C@H](CC(C)C)NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)NCCC[C@H](NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)OC(C)(C)C)c(=O)c3cc2c1=O CCCCCCCCn1c(=O)c2cc3c(=O)n(CC(=O)NC(CCCNC(=O)C(CC(C)C)NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)NCCCC(NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)OC(C)(C)C)c(=O)c3cc2c1=O MONRSFLNYZMELN-XMDLYJNFSA-N . PDC_01777 "Tripeptide 105 - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate" Investigative . 1038.209 . C55H71N7O13 269.88 1037.510985 3.8132 75 3 17 28 "InChI=1S/C55H71N7O13/c1-8-10-12-14-16-18-23-59-46(66)33-26-37-38(27-34(33)47(59)67)51(71)61(50(37)70)30-43(63)57-41(54(74)75-55(5,6)7)21-20-22-56-45(65)42(25-32(3)4)58-44(64)31-62-52(72)39-28-35-36(29-40(39)53(62)73)49(69)60(48(35)68)24-19-17-15-13-11-9-2/h26-29,32,41-42H,8-25,30-31H2,1-7H3,(H,56,65)(H,57,63)(H,58,64)/t41-,42-/m0/s1" CCCCCCCCn1c(=O)c2cc3c(=O)n(CC(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@H](NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)OC(C)(C)C)c(=O)c3cc2c1=O CCCCCCCCn1c(=O)c2cc3c(=O)n(CC(=O)NC(CC(C)C)C(=O)NCCCC(NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)OC(C)(C)C)c(=O)c3cc2c1=O ZJPQNTWSRPGCAN-COCZKOEFSA-N . PDC_01778 "XKKKL - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate 2" Investigative . 2758.336 . C152H197N17O31 636.2 2756.436143 16.3703 200 11 37 94 "InChI=1S/C152H197N17O31/c1-10-16-22-28-34-40-79-164-140(181)105-86-111-112(87-106(105)141(164)182)147(188)167(146(111)187)92-129(170)158-117(63-52-74-153-136(177)118(159-130(171)93-168-148(189)113-88-107-108(89-114(113)149(168)190)143(184)165(142(107)183)80-41-35-29-23-17-11-2)64-53-77-157-139(180)122(85-98(7)8)163-131(172)94-169-150(191)115-90-109-110(91-116(115)151(169)192)145(186)166(144(109)185)81-42-36-30-24-18-12-3)135(176)154-75-54-65-119(160-132(173)95-198-126-71-49-57-99-102(126)60-46-68-123(99)195-82-43-37-31-25-19-13-4)137(178)155-76-55-66-120(161-133(174)96-199-127-72-50-58-100-103(127)61-47-69-124(100)196-83-44-38-32-26-20-14-5)138(179)156-78-56-67-121(152(193)194-9)162-134(175)97-200-128-73-51-59-101-104(128)62-48-70-125(101)197-84-45-39-33-27-21-15-6/h46-51,57-62,68-73,86-91,98,117-122H,10-45,52-56,63-67,74-85,92-97H2,1-9H3,(H,153,177)(H,154,176)(H,155,178)(H,156,179)(H,157,180)(H,158,170)(H,159,171)(H,160,173)(H,161,174)(H,162,175)(H,163,172)/t117-,118-,119-,120-,121-,122-/m0/s1" CCCCCCCCOc1cccc2c(OCC(=O)N[C@@H](CCCNC(=O)[C@H](CCCNC(=O)[C@H](CCCNC(=O)[C@H](CCCNC(=O)[C@H](CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)NCCC[C@H](NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 CCCCCCCCOc1cccc2c(OCC(=O)NC(CCCNC(=O)C(CCCNC(=O)C(CCCNC(=O)C(CCCNC(=O)C(CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)NCCCC(NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 ZRWOYBXOUXDGQR-BDKHRLKKSA-N . PDC_01779 "Tetrapeptide 48 - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate" Investigative . 1173.331 . C62H76N8O15 308.21 1172.543014 4.4737 85 4 19 32 "InChI=1S/C62H76N8O15/c1-6-8-10-12-14-19-29-67-52(74)39-31-43-44(32-40(39)53(67)75)57(79)69(56(43)78)35-49(71)65-47(25-21-28-64-61(83)84-37-38-23-17-16-18-24-38)51(73)63-27-22-26-48(60(82)85-62(3,4)5)66-50(72)36-70-58(80)45-33-41-42(34-46(45)59(70)81)55(77)68(54(41)76)30-20-15-13-11-9-7-2/h16-18,23-24,31-34,47-48H,6-15,19-22,25-30,35-37H2,1-5H3,(H,63,73)(H,64,83)(H,65,71)(H,66,72)/t47-,48-/m0/s1" CCCCCCCCn1c(=O)c2cc3c(=O)n(CC(=O)N[C@@H](CCCNC(=O)OCc4ccccc4)C(=O)NCCC[C@H](NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)OC(C)(C)C)c(=O)c3cc2c1=O CCCCCCCCn1c(=O)c2cc3c(=O)n(CC(=O)NC(CCCNC(=O)OCc4ccccc4)C(=O)NCCCC(NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)OC(C)(C)C)c(=O)c3cc2c1=O YLIOOINSRAZCGR-CRKOEVGVSA-N . PDC_01780 "XKKKKL - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate 2" Investigative . 2275.799 . C127H167N13O25 499.86 2274.219608 15.7026 165 9 29 79 "InChI=1S/C127H167N13O25/c1-9-14-19-24-29-34-69-137-119(150)91-75-95-96(76-92(91)120(137)151)124(155)139(123(95)154)79-110(141)132-99(55-45-67-131-118(149)103(74-84(6)7)136-111(142)80-140-125(156)97-77-93-94(78-98(97)126(140)157)122(153)138(121(93)152)70-35-30-25-20-15-10-2)115(146)128-65-46-56-100(133-112(143)81-163-107-62-42-49-85-88(107)52-39-59-104(85)160-71-36-31-26-21-16-11-3)116(147)129-66-47-57-101(134-113(144)82-164-108-63-43-50-86-89(108)53-40-60-105(86)161-72-37-32-27-22-17-12-4)117(148)130-68-48-58-102(127(158)159-8)135-114(145)83-165-109-64-44-51-87-90(109)54-41-61-106(87)162-73-38-33-28-23-18-13-5/h39-44,49-54,59-64,75-78,84,99-103H,9-38,45-48,55-58,65-74,79-83H2,1-8H3,(H,128,146)(H,129,147)(H,130,148)(H,131,149)(H,132,141)(H,133,143)(H,134,144)(H,135,145)(H,136,142)/t99-,100-,101-,102-,103-/m0/s1" CCCCCCCCOc1cccc2c(OCC(=O)N[C@@H](CCCNC(=O)[C@H](CCCNC(=O)[C@H](CCCNC(=O)[C@H](CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)NCCC[C@H](NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 CCCCCCCCOc1cccc2c(OCC(=O)NC(CCCNC(=O)C(CCCNC(=O)C(CCCNC(=O)C(CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)NCCCC(NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 VYVXPAUMTZCXNG-JYURIQBMSA-N . PDC_01781 "XKKKKL - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate 1" Investigative . 2331.779 . C127H163N15O27 559.54 2330.184285 12.0176 169 9 33 77 "InChI=1S/C127H163N15O27/c1-9-14-19-24-29-34-63-137-115(152)85-69-91-92(70-86(85)116(137)153)122(159)140(121(91)158)75-106(143)132-97(111(148)129-60-45-53-99(134-109(146)78-168-104-57-41-47-81-83(104)49-39-55-102(81)166-66-37-32-27-22-17-12-4)113(150)130-62-46-54-100(127(164)165-8)135-110(147)79-169-105-58-42-48-82-84(105)50-40-56-103(82)167-67-38-33-28-23-18-13-5)51-43-59-128-112(149)98(133-107(144)76-141-123(160)93-71-87-88(72-94(93)124(141)161)118(155)138(117(87)154)64-35-30-25-20-15-10-2)52-44-61-131-114(151)101(68-80(6)7)136-108(145)77-142-125(162)95-73-89-90(74-96(95)126(142)163)120(157)139(119(89)156)65-36-31-26-21-16-11-3/h39-42,47-50,55-58,69-74,80,97-101H,9-38,43-46,51-54,59-68,75-79H2,1-8H3,(H,128,149)(H,129,148)(H,130,150)(H,131,151)(H,132,143)(H,133,144)(H,134,146)(H,135,147)(H,136,145)/t97-,98-,99-,100-,101-/m0/s1" CCCCCCCCOc1cccc2c(OCC(=O)N[C@@H](CCCNC(=O)[C@H](CCCNC(=O)[C@H](CCCNC(=O)[C@H](CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)C(=O)NCCC[C@H](NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 CCCCCCCCOc1cccc2c(OCC(=O)NC(CCCNC(=O)C(CCCNC(=O)C(CCCNC(=O)C(CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)C(=O)NCCCC(NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 WFKPAOCEIMZETB-WDFZNQABSA-N . PDC_01782 "XKKKL - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate 1" Investigative . 1849.242 . C102H133N11O21 423.2 1847.96775 11.3499 134 7 25 62 "InChI=1S/C102H133N11O21/c1-8-12-16-20-24-28-53-110-94(121)71-58-75-76(59-72(71)95(110)122)99(126)112(98(75)125)62-87(114)106-79(43-36-51-105-93(120)82(57-66(5)6)109-88(115)63-113-100(127)77-60-73-74(61-78(77)101(113)128)97(124)111(96(73)123)54-29-25-21-17-13-9-2)91(118)103-50-37-44-80(107-89(116)64-133-85-48-34-39-67-69(85)41-32-46-83(67)131-55-30-26-22-18-14-10-3)92(119)104-52-38-45-81(102(129)130-7)108-90(117)65-134-86-49-35-40-68-70(86)42-33-47-84(68)132-56-31-27-23-19-15-11-4/h32-35,39-42,46-49,58-61,66,79-82H,8-31,36-38,43-45,50-57,62-65H2,1-7H3,(H,103,118)(H,104,119)(H,105,120)(H,106,114)(H,107,116)(H,108,117)(H,109,115)/t79-,80-,81-,82-/m0/s1" CCCCCCCCOc1cccc2c(OCC(=O)N[C@@H](CCCNC(=O)[C@H](CCCNC(=O)[C@H](CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)C(=O)NCCC[C@H](NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 CCCCCCCCOc1cccc2c(OCC(=O)NC(CCCNC(=O)C(CCCNC(=O)C(CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)C(=O)NCCCC(NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 AZWQLRYWPKQVNO-XHCOTUPFSA-N . PDC_01783 "Tetrapeptide 49 - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate" Investigative . 1366.705 . C77H103N7O15 286.86 1365.751216 10.6822 99 5 17 47 "InChI=1S/C77H103N7O15/c1-7-10-13-16-19-22-43-83-73(90)57-47-59-60(48-58(57)74(83)91)76(93)84(75(59)92)49-68(85)82-63(46-52(4)5)72(89)79-41-29-35-61(80-69(86)50-98-66-39-27-31-53-55(66)33-25-37-64(53)96-44-23-20-17-14-11-8-2)71(88)78-42-30-36-62(77(94)95-6)81-70(87)51-99-67-40-28-32-54-56(67)34-26-38-65(54)97-45-24-21-18-15-12-9-3/h25-28,31-34,37-40,47-48,52,61-63H,7-24,29-30,35-36,41-46,49-51H2,1-6H3,(H,78,88)(H,79,89)(H,80,86)(H,81,87)(H,82,85)/t61-,62-,63-/m0/s1" CCCCCCCCOc1cccc2c(OCC(=O)N[C@@H](CCCNC(=O)[C@H](CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)C(=O)NCCC[C@H](NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 CCCCCCCCOc1cccc2c(OCC(=O)NC(CCCNC(=O)C(CC(C)C)NC(=O)Cn3c(=O)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c3=O)C(=O)NCCCC(NC(=O)COc3cccc4c(OCCCCCCCC)cccc34)C(=O)OC)cccc12 NVSYXOOBOBFFAU-QPUNLCADSA-N . PDC_01784 "Dipeptide 38 - 3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid conjugate" Investigative . 1039.197 . C54H70N8O13 295.9 1038.506234 2.506 75 4 18 29 "InChI=1S/C54H70N8O13/c1-6-8-10-12-14-16-24-59-45(66)32-26-36-37(27-33(32)46(59)67)50(71)61(49(36)70)30-42(63)57-40(20-18-22-55)44(65)56-23-19-21-41(53(74)75-54(3,4)5)58-43(64)31-62-51(72)38-28-34-35(29-39(38)52(62)73)48(69)60(47(34)68)25-17-15-13-11-9-7-2/h26-29,40-41H,6-25,30-31,55H2,1-5H3,(H,56,65)(H,57,63)(H,58,64)/t40-,41-/m0/s1" CCCCCCCCn1c(=O)c2cc3c(=O)n(CC(=O)N[C@@H](CCCN)C(=O)NCCC[C@H](NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)OC(C)(C)C)c(=O)c3cc2c1=O CCCCCCCCn1c(=O)c2cc3c(=O)n(CC(=O)NC(CCCN)C(=O)NCCCC(NC(=O)Cn4c(=O)c5cc6c(=O)n(CCCCCCCC)c(=O)c6cc5c4=O)C(=O)OC(C)(C)C)c(=O)c3cc2c1=O CKEMYRBYICYJAI-YATWDLPUSA-N . PDC_01785 XASXQSL - Leurubicin conjugate 1 Investigative . 1396.465 . C65H89N9O25 545.14 1395.596959 -3.8193 99 17 24 31 "InChI=1S/C65H89N9O25/c1-28(2)19-37(60(91)69-36-21-47(98-30(4)53(36)84)99-42-23-65(96,43(79)27-77)22-34-49(42)57(88)51-50(55(34)86)54(85)33-13-9-14-41(97-5)48(33)56(51)87)70-61(92)38(25-75)72-59(90)35(17-18-44(66)80)68-64(95)52(31-11-7-6-8-12-31)73-62(93)39(26-76)71-58(89)29(3)67-63(94)40-20-32(78)24-74(40)45(81)15-10-16-46(82)83/h9,13-14,28-32,35-40,42,47,52-53,75-78,84,86,88,96H,6-8,10-12,15-27H2,1-5H3,(H2,66,80)(H,67,94)(H,68,95)(H,69,91)(H,70,92)(H,71,89)(H,72,90)(H,73,93)(H,82,83)/t29-,30-,32+,35-,36-,37-,38-,39-,40-,42-,47-,52-,53+,65-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCCC(=O)O)C2CCCCC2)C(O)C(C)O1 CZXGBIFEWYVYJY-NPLULESDSA-N . PDC_01786 XASXQSL - Leurubicin conjugate 2 Investigative . 1324.402 . C62H85N9O23 507.84 1323.57583 -4.0543 94 16 23 27 "InChI=1S/C62H85N9O23/c1-26(2)17-36(57(86)66-35-19-44(93-28(4)50(35)79)94-41-21-62(91,42(77)25-74)20-33-46(41)54(83)48-47(52(33)81)51(80)32-13-10-14-40(92-6)45(32)53(48)82)67-58(87)37(23-72)69-56(85)34(15-16-43(63)78)65-61(90)49(30-11-8-7-9-12-30)70-59(88)38(24-73)68-55(84)27(3)64-60(89)39-18-31(76)22-71(39)29(5)75/h10,13-14,26-28,30-31,34-39,41,44,49-50,72-74,76,79,81,83,91H,7-9,11-12,15-25H2,1-6H3,(H2,63,78)(H,64,89)(H,65,90)(H,66,86)(H,67,87)(H,68,84)(H,69,85)(H,70,88)/t27-,28-,31+,34-,35-,36-,37-,38-,39-,41-,44-,49-,50+,62-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(C)=O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(C)=O)C2CCCCC2)C(O)C(C)O1 GCFWZNYMSAWITM-RDJWJDLBSA-N . PDC_01787 "FYPAAKG - 1H-Imidazole-2-carboxamide, N-[1-(3-aminopropyl)-5-[[[5-[[[4-[[2-[[[5-[[[5-[[[5-[[[3-[[3-(dimethylamino)propyl]amino]-3-oxopropyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-imidazol-4-yl]amino]-4-oxobutyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1H-pyrrol-3-yl]-1-methyl-4-[[(1-methyl-1H-imidazol-2-yl)carbonyl]amino] conjugate" Investigative . 2043.292 . C98H127N31O19 642.61 2041.992451 1.3101 148 19 32 51 "InChI=1S/C98H127N31O19/c1-57(107-91(141)71-25-19-40-129(71)98(148)70(43-61-27-29-67(131)30-28-61)115-88(138)69(108-59(3)130)42-60-22-14-13-15-23-60)85(135)106-58(2)86(136)114-68(24-16-17-32-99)87(137)105-49-81(134)101-35-21-39-128-54-66(113-97(147)84-118-78(56-127(84)12)119-95(145)82-102-37-41-121(82)6)48-76(128)94(144)111-63-45-72(122(7)51-63)89(139)103-33-18-26-80(133)116-77-55-126(11)83(117-77)96(146)112-65-47-75(125(10)53-65)93(143)110-64-46-74(124(9)52-64)92(142)109-62-44-73(123(8)50-62)90(140)104-36-31-79(132)100-34-20-38-120(4)5/h13-15,22-23,27-30,37,41,44-48,50-58,68-71,131H,16-21,24-26,31-36,38-40,42-43,49,99H2,1-12H3,(H,100,132)(H,101,134)(H,103,139)(H,104,140)(H,105,137)(H,106,135)(H,107,141)(H,108,130)(H,109,142)(H,110,143)(H,111,144)(H,112,146)(H,113,147)(H,114,136)(H,115,138)(H,116,133)(H,119,145)/t57-,58-,68-,69-,70-,71-/m0/s1" CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCn1cc(NC(=O)c2nc(NC(=O)c3nccn3C)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c5)n(C)c4)n(C)c3)n2)n(C)c1 CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(=O)NCCCn1cc(NC(=O)c2nc(NC(=O)c3nccn3C)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c5)n(C)c4)n(C)c3)n2)n(C)c1 PXGSPTQFJYYGSE-WFGDLKRBSA-N . PDC_01788 "FYPWMKG - 1H-Imidazole-2-carboxamide, N-[1-(3-aminopropyl)-5-[[[5-[[[4-[[2-[[[5-[[[5-[[[5-[[[3-[[3-(dimethylamino)propyl]amino]-3-oxopropyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-imidazol-4-yl]amino]-4-oxobutyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1H-pyrrol-3-yl]-1-methyl-4-[[(1-methyl-1H-imidazol-2-yl)carbonyl]amino] conjugate" Investigative . 2218.548 . C108H136N32O19S 658.4 2217.038021 3.7474 160 20 33 56 "InChI=1S/C108H136N32O19S/c1-64(141)117-78(47-65-23-13-12-14-24-65)97(148)126-80(48-66-30-32-73(142)33-31-66)108(159)140-44-20-28-81(140)101(152)125-79(49-67-55-115-75-26-16-15-25-74(67)75)98(149)124-77(35-46-160-11)96(147)123-76(27-17-18-36-109)95(146)116-56-91(145)111-39-22-43-139-61-72(122-107(158)94-129-88(63-138(94)10)130-105(156)92-112-41-45-132(92)4)54-86(139)104(155)120-69-51-82(133(5)58-69)99(150)113-37-19-29-90(144)127-87-62-137(9)93(128-87)106(157)121-71-53-85(136(8)60-71)103(154)119-70-52-84(135(7)59-70)102(153)118-68-50-83(134(6)57-68)100(151)114-40-34-89(143)110-38-21-42-131(2)3/h12-16,23-26,30-33,41,45,50-55,57-63,76-81,115,142H,17-22,27-29,34-40,42-44,46-49,56,109H2,1-11H3,(H,110,143)(H,111,145)(H,113,150)(H,114,151)(H,116,146)(H,117,141)(H,118,153)(H,119,154)(H,120,155)(H,121,157)(H,122,158)(H,123,147)(H,124,149)(H,125,152)(H,126,148)(H,127,144)(H,130,156)/t76-,77-,78-,79-,80-,81-/m0/s1" CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCn1cc(NC(=O)c2nc(NC(=O)c3nccn3C)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c5)n(C)c4)n(C)c3)n2)n(C)c1 CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(C)=O)C(=O)NC(CCCCN)C(=O)NCC(=O)NCCCn1cc(NC(=O)c2nc(NC(=O)c3nccn3C)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c5)n(C)c4)n(C)c3)n2)n(C)c1 WLCGRPNOFMBABM-BMXVAGMKSA-N . PDC_01789 XFWSYKLRPG - Protoporphyrin IX conjugate Investigative . 1808.124 . C96H118N20O16 567.21 1806.903468 4.88271 132 20 18 44 "InChI=1S/C96H118N20O16/c1-9-60-52(5)69-44-70-55(8)63(32-36-86(122)123)76(106-70)47-75-62(54(7)72(107-75)46-74-61(10-2)53(6)71(105-74)45-73(60)104-69)31-34-84(120)100-37-17-16-24-66(87(124)111-77(40-51(3)4)89(126)110-68(25-18-38-101-96(98)99)95(132)116-39-19-26-82(116)94(131)103-49-83(97)119)109-90(127)79(42-57-27-29-59(118)30-28-57)113-93(130)81(50-117)115-92(129)80(43-58-48-102-65-23-15-14-22-64(58)65)114-91(128)78(41-56-20-12-11-13-21-56)112-88(125)67-33-35-85(121)108-67/h9-15,20-23,27-30,44-48,51,66-68,77-82,102,106-107,117-118H,1-2,16-19,24-26,31-43,49-50H2,3-8H3,(H2,97,119)(H,100,120)(H,103,131)(H,108,121)(H,109,127)(H,110,126)(H,111,124)(H,112,125)(H,113,130)(H,114,128)(H,115,129)(H,122,123)(H4,98,99,101)/t66-,67-,68+,77+,78-,79+,80-,81+,82+/m1/s1" C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)c(CCC(=O)O)c4C)C(C)=C3C=C C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O)c(CCC(=O)O)c3C QIFYEVNVBWPYRJ-JPWIEMDVSA-N . PDC_01790 XHWSYKLRPG - Protoporphyrin IX conjugate Investigative . 1798.089 . C93H116N22O16 595.89 1796.893966 3.60581 131 21 19 44 "InChI=1S/C93H116N22O16/c1-9-57-49(5)66-39-67-52(8)60(27-31-83(121)122)73(105-67)42-72-59(51(7)69(106-72)41-71-58(10-2)50(6)68(104-71)40-70(57)103-66)26-29-81(119)98-32-14-13-19-63(84(123)110-74(35-48(3)4)86(125)109-65(20-15-33-99-93(95)96)92(131)115-34-16-21-79(115)91(130)101-45-80(94)118)108-87(126)75(36-53-22-24-56(117)25-23-53)111-90(129)78(46-116)114-88(127)76(37-54-43-100-62-18-12-11-17-61(54)62)112-89(128)77(38-55-44-97-47-102-55)113-85(124)64-28-30-82(120)107-64/h9-12,17-18,22-25,39-44,47-48,63-65,74-79,100,105-106,116-117H,1-2,13-16,19-21,26-38,45-46H2,3-8H3,(H2,94,118)(H,97,102)(H,98,119)(H,101,130)(H,107,120)(H,108,126)(H,109,125)(H,110,123)(H,111,129)(H,112,128)(H,113,124)(H,114,127)(H,121,122)(H4,95,96,99)/t63-,64+,65+,74+,75+,76+,77+,78+,79+/m1/s1" C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)c(CCC(=O)O)c4C)C(C)=C3C=C C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O)c(CCC(=O)O)c3C ZKWAUHCYXSATCM-UBNWVWCVSA-N . PDC_01791 "CKVSVKV - 2-[10,15,20-Tris(4-methylphenyl)-21H,23H-porphin-5-yl]benzenamine conjugate" Investigative . 1514.91 . C84H103N15O10S 405.52 1513.773305 9.03766 110 14 15 35 "InChI=1S/C84H103N15O10S/c1-46(2)75(78(87)103)97-79(104)67(16-12-14-42-86)95-83(108)76(47(3)4)99-81(106)68(43-100)96-84(109)77(48(5)6)98-80(105)66(15-11-13-41-85)94-82(107)69(88-52(10)101)44-110-45-70(102)89-57-31-29-56(30-32-57)74-64-39-37-62(92-64)72(54-25-19-50(8)20-26-54)60-35-33-58(90-60)71(53-23-17-49(7)18-24-53)59-34-36-61(91-59)73(63-38-40-65(74)93-63)55-27-21-51(9)22-28-55/h17-40,46-48,66-69,75-77,92-93,100H,11-16,41-45,85-86H2,1-10H3,(H2,87,103)(H,88,101)(H,89,102)(H,94,107)(H,95,108)(H,96,109)(H,97,104)(H,98,105)(H,99,106)/t66-,67-,68-,69-,75-,76-,77-/m0/s1" CC(=O)N[C@@H](CSCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C CC(=O)NC(CSCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(N)=O)C(C)C)C(C)C)C(C)C LCPXZVLYWUNNPG-BQONBFATSA-N . PDC_01792 "CKVKV - 2-[10,15,20-Tris(4-methylphenyl)-21H,23H-porphin-5-yl]benzenamine conjugate 1" Investigative . 1328.699 . C76H89N13O7S 327.09 1327.672863 10.41976 97 11 12 29 "InChI=1S/C76H89N13O7S/c1-43(2)70(72(79)92)88-73(93)63(18-12-14-40-78)87-76(96)71(44(3)4)89-74(94)62(17-11-13-39-77)86-75(95)64(80-48(8)90)41-97-42-65(91)85-53-16-10-9-15-52(53)69-60-37-35-58(83-60)67(50-27-21-46(6)22-28-50)56-33-31-54(81-56)66(49-25-19-45(5)20-26-49)55-32-34-57(82-55)68(59-36-38-61(69)84-59)51-29-23-47(7)24-30-51/h9-10,15-16,19-38,43-44,62-64,70-71,83-84H,11-14,17-18,39-42,77-78H2,1-8H3,(H2,79,92)(H,80,90)(H,85,91)(H,86,95)(H,87,96)(H,88,93)(H,89,94)/t62-,63-,64-,70-,71-/m0/s1" CC(=O)N[C@@H](CSCC(=O)Nc1ccccc1-c1c2ccc([nH]2)c(-c2ccc(C)cc2)c2nc(c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4ccc1[nH]4)C=C3)C=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C CC(=O)NC(CSCC(=O)Nc1ccccc1-c1c2ccc([nH]2)c(-c2ccc(C)cc2)c2nc(c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4ccc1[nH]4)C=C3)C=C2)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(N)=O)C(C)C)C(C)C KYWMFIMTONOQPE-JBAFFPJBSA-N . PDC_01793 "CKVKV - 2-[10,15,20-Tris(4-methylphenyl)-21H,23H-porphin-5-yl]benzenamine conjugate 2" Investigative . 1328.699 . C76H89N13O7S 327.09 1327.672863 10.41976 97 11 12 29 "InChI=1S/C76H89N13O7S/c1-43(2)70(72(79)92)88-73(93)63(14-10-12-40-78)87-76(96)71(44(3)4)89-74(94)62(13-9-11-39-77)86-75(95)64(80-48(8)90)41-97-42-65(91)81-53-29-27-52(28-30-53)69-60-37-35-58(84-60)67(50-23-17-46(6)18-24-50)56-33-31-54(82-56)66(49-21-15-45(5)16-22-49)55-32-34-57(83-55)68(59-36-38-61(69)85-59)51-25-19-47(7)20-26-51/h15-38,43-44,62-64,70-71,84-85H,9-14,39-42,77-78H2,1-8H3,(H2,79,92)(H,80,90)(H,81,91)(H,86,95)(H,87,96)(H,88,93)(H,89,94)/t62-,63-,64-,70-,71-/m0/s1" CC(=O)N[C@@H](CSCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C CC(=O)NC(CSCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(N)=O)C(C)C)C(C)C KEVMWHFUSYUQSP-JBAFFPJBSA-N . PDC_01794 XASXQSL - Doxorubicin conjugate 2 Investigative . 1574.699 . C79H99N9O25 534.14 1573.67521 -0.5482 113 16 25 33 "InChI=1S/C79H99N9O25/c1-37(2)27-51(74(104)83-50-29-61(112-39(4)67(50)97)113-56-31-79(109,57(93)35-91)30-47-63(56)71(101)65-64(69(47)99)68(98)46-21-13-22-55(110-5)62(46)70(65)100)84-75(105)52(33-89)86-73(103)49(25-26-58(80)94)82-78(108)66(40-15-7-6-8-16-40)87-76(106)53(34-90)85-72(102)38(3)81-77(107)54-28-41(92)32-88(54)59(95)23-14-24-60(96)111-36-48-44-19-11-9-17-42(44)43-18-10-12-20-45(43)48/h9-13,17-22,37-41,48-54,56,61,66-67,89-92,97,99,101,109H,6-8,14-16,23-36H2,1-5H3,(H2,80,94)(H,81,107)(H,82,108)(H,83,104)(H,84,105)(H,85,102)(H,86,103)(H,87,106)/t38-,39-,41+,49-,50-,51-,52-,53-,54-,56-,61-,66-,67+,79-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCCC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCCC2)C(O)C(C)O1 HWEZHJVLOGJHED-KYSFNKOOSA-N . PDC_01795 Unnatural heptapeptide 1 - Fluorenone-2-carboxylic acid conjugate 1 Investigative . 1558.599 . C72H83N23O18 627.41 1557.628643 -5.61714 113 18 24 37 "InChI=1S/C72H83N23O18/c1-37-31-93(70(111)90-58(37)101)32-49(61(104)83-47(57(73)100)20-12-27-79-67(74)75)84-63(106)51(35-95-65(108)43-17-8-10-19-46(43)88-72(95)113)85-62(105)50(34-94-64(107)42-16-7-9-18-45(42)87-71(94)112)82-55(98)36-91(2)66(109)52(33-92-29-25-54(97)89-69(92)110)86-60(103)48(21-13-28-80-68(76)77)81-53(96)22-4-3-11-26-78-59(102)38-23-24-40-39-14-5-6-15-41(39)56(99)44(40)30-38/h5-10,14-19,23-25,29-31,47-52H,3-4,11-13,20-22,26-28,32-36H2,1-2H3,(H2,73,100)(H,78,102)(H,81,96)(H,82,98)(H,83,104)(H,84,106)(H,85,105)(H,86,103)(H,87,112)(H,88,113)(H4,74,75,79)(H4,76,77,80)(H,89,97,110)(H,90,101,111)/t47-,48-,49+,50+,51+,52+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O DJISBKVBJFWRCP-XCXRTDMZSA-N . PDC_01796 Unnatural heptapeptide 1 - Fluorenone-2-carboxylic acid conjugate 2 Investigative . 1530.545 . C70H79N23O18 627.41 1529.597343 -6.39734 111 18 24 35 "InChI=1S/C70H79N23O18/c1-35-29-91(68(109)88-56(35)99)30-47(59(102)81-45(55(71)98)18-9-25-77-65(72)73)82-61(104)49(33-93-63(106)41-15-6-8-17-44(41)86-70(93)111)83-60(103)48(32-92-62(105)40-14-5-7-16-43(40)85-69(92)110)80-53(96)34-89(2)64(107)50(31-90-27-23-52(95)87-67(90)108)84-58(101)46(19-10-26-78-66(74)75)79-51(94)20-11-24-76-57(100)36-21-22-38-37-12-3-4-13-39(37)54(97)42(38)28-36/h3-8,12-17,21-23,27-29,45-50H,9-11,18-20,24-26,30-34H2,1-2H3,(H2,71,98)(H,76,100)(H,79,94)(H,80,96)(H,81,102)(H,82,104)(H,83,103)(H,84,101)(H,85,110)(H,86,111)(H4,72,73,77)(H4,74,75,78)(H,87,95,108)(H,88,99,109)/t45-,46-,47+,48+,49+,50+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O SQWRKKRAQKWUMQ-AHOUVKKWSA-N . PDC_01797 Unnatural heptapeptide 2 - Fluorenone-2-carboxylic acid conjugate Investigative . 1573.57 . C71H80N24O19 656.51 1572.603156 -7.67124 114 19 25 36 "InChI=1S/C71H80N24O19/c1-35-29-93(69(112)90-57(35)102)30-47(60(105)83-45(56(72)101)17-9-23-78-66(73)74)84-62(107)49(33-95-64(109)41-14-6-8-16-44(41)88-71(95)114)85-61(106)48(32-94-63(108)40-13-5-7-15-43(40)87-70(94)113)82-54(99)34-91(2)65(110)50(31-92-26-22-52(97)89-68(92)111)86-59(104)46(18-10-24-79-67(75)76)81-53(98)28-80-51(96)21-25-77-58(103)36-19-20-38-37-11-3-4-12-39(37)55(100)42(38)27-36/h3-8,11-16,19-20,22,26-27,29,45-50H,9-10,17-18,21,23-25,28,30-34H2,1-2H3,(H2,72,101)(H,77,103)(H,80,96)(H,81,98)(H,82,99)(H,83,105)(H,84,107)(H,85,106)(H,86,104)(H,87,113)(H,88,114)(H4,73,74,78)(H4,75,76,79)(H,89,97,111)(H,90,102,112)/t45-,46-,47+,48+,49+,50+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O JLBJCOWGORDQMD-AHOUVKKWSA-N . PDC_01798 Unnatural heptapeptide 3 - Fluorenone-2-carboxylic acid conjugate Investigative . 1559.543 . C70H78N24O19 656.51 1558.587506 -8.06134 113 19 25 35 "InChI=1S/C70H78N24O19/c1-34-28-92(68(111)89-56(34)101)29-46(59(104)82-44(55(71)100)17-9-22-76-65(72)73)83-61(106)48(32-94-63(108)40-14-6-8-16-43(40)87-70(94)113)84-60(105)47(31-93-62(107)39-13-5-7-15-42(39)86-69(93)112)81-53(98)33-90(2)64(109)49(30-91-24-21-50(95)88-67(91)110)85-58(103)45(18-10-23-77-66(74)75)80-52(97)27-78-51(96)26-79-57(102)35-19-20-37-36-11-3-4-12-38(36)54(99)41(37)25-35/h3-8,11-16,19-21,24-25,28,44-49H,9-10,17-18,22-23,26-27,29-33H2,1-2H3,(H2,71,100)(H,78,96)(H,79,102)(H,80,97)(H,81,98)(H,82,104)(H,83,106)(H,84,105)(H,85,103)(H,86,112)(H,87,113)(H4,72,73,76)(H4,74,75,77)(H,88,95,110)(H,89,101,111)/t44-,45-,46+,47+,48+,49+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O YHJYIAAEMRFDEI-RNVBNYKFSA-N . PDC_01799 Unnatural heptapeptide 1 - Fluorenone-2-carboxylic acid conjugate 3 Investigative . 1516.518 . C69H77N23O18 627.41 1515.581693 -6.78744 110 18 24 34 "InChI=1S/C69H77N23O18/c1-34-28-90(67(108)87-55(34)98)29-46(58(101)80-44(54(70)97)17-9-23-76-64(71)72)81-60(103)48(32-92-62(105)40-14-6-8-16-43(40)85-69(92)110)82-59(102)47(31-91-61(104)39-13-5-7-15-42(39)84-68(91)109)79-52(95)33-88(2)63(106)49(30-89-26-22-51(94)86-66(89)107)83-57(100)45(18-10-24-77-65(73)74)78-50(93)21-25-75-56(99)35-19-20-37-36-11-3-4-12-38(36)53(96)41(37)27-35/h3-8,11-16,19-20,22,26-28,44-49H,9-10,17-18,21,23-25,29-33H2,1-2H3,(H2,70,97)(H,75,99)(H,78,93)(H,79,95)(H,80,101)(H,81,103)(H,82,102)(H,83,100)(H,84,109)(H,85,110)(H4,71,72,76)(H4,73,74,77)(H,86,94,107)(H,87,98,108)/t44-,45-,46+,47+,48+,49+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O JVGUGSMQACGJBN-RNVBNYKFSA-N . PDC_01800 Unnatural heptapeptide 4 - Fluorenone-2-carboxylic acid conjugate Investigative . 1502.491 . C68H75N23O18 627.41 1501.566043 -7.17754 109 18 24 33 "InChI=1S/C68H75N23O18/c1-33-27-89(66(107)86-54(33)97)28-45(57(100)79-43(53(69)96)17-9-22-74-63(70)71)80-59(102)47(31-91-61(104)39-14-6-8-16-42(39)84-68(91)109)81-58(101)46(30-90-60(103)38-13-5-7-15-41(38)83-67(90)108)78-51(94)32-87(2)62(105)48(29-88-24-21-49(92)85-65(88)106)82-56(99)44(18-10-23-75-64(72)73)77-50(93)26-76-55(98)34-19-20-36-35-11-3-4-12-37(35)52(95)40(36)25-34/h3-8,11-16,19-21,24-25,27,43-48H,9-10,17-18,22-23,26,28-32H2,1-2H3,(H2,69,96)(H,76,98)(H,77,93)(H,78,94)(H,79,100)(H,80,102)(H,81,101)(H,82,99)(H,83,108)(H,84,109)(H4,70,71,74)(H4,72,73,75)(H,85,92,106)(H,86,97,107)/t43-,44-,45+,46+,47+,48+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O MZICMLSRJYVWOL-XZDVQWHVSA-N . PDC_01801 Unnatural heptapeptide 1 - 2-Anthraquinonecarboxylic acid conjugate 1 Investigative . 1586.609 . C73H83N23O19 644.48 1585.623557 -6.05314 115 18 25 37 "InChI=1S/C73H83N23O19/c1-37-31-94(71(113)91-59(37)103)32-49(62(106)84-47(58(74)102)20-12-27-80-68(75)76)85-64(108)51(35-96-66(110)43-17-8-10-19-46(43)89-73(96)115)86-63(107)50(34-95-65(109)42-16-7-9-18-45(42)88-72(95)114)83-55(99)36-92(2)67(111)52(33-93-29-25-54(98)90-70(93)112)87-61(105)48(21-13-28-81-69(77)78)82-53(97)22-4-3-11-26-79-60(104)38-23-24-41-44(30-38)57(101)40-15-6-5-14-39(40)56(41)100/h5-10,14-19,23-25,29-31,47-52H,3-4,11-13,20-22,26-28,32-36H2,1-2H3,(H2,74,102)(H,79,104)(H,82,97)(H,83,99)(H,84,106)(H,85,108)(H,86,107)(H,87,105)(H,88,114)(H,89,115)(H4,75,76,80)(H4,77,78,81)(H,90,98,112)(H,91,103,113)/t47-,48-,49+,50+,51+,52+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O RNEPCXVIGHWBNF-XCXRTDMZSA-N . PDC_01802 Unnatural heptapeptide 1 - 2-Anthraquinonecarboxylic acid conjugate 2 Investigative . 1558.555 . C71H79N23O19 644.48 1557.592257 -6.83334 113 18 25 35 "InChI=1S/C71H79N23O19/c1-35-29-92(69(111)89-57(35)101)30-47(60(104)82-45(56(72)100)18-9-25-78-66(73)74)83-62(106)49(33-94-64(108)41-15-6-8-17-44(41)87-71(94)113)84-61(105)48(32-93-63(107)40-14-5-7-16-43(40)86-70(93)112)81-53(97)34-90(2)65(109)50(31-91-27-23-52(96)88-68(91)110)85-59(103)46(19-10-26-79-67(75)76)80-51(95)20-11-24-77-58(102)36-21-22-39-42(28-36)55(99)38-13-4-3-12-37(38)54(39)98/h3-8,12-17,21-23,27-29,45-50H,9-11,18-20,24-26,30-34H2,1-2H3,(H2,72,100)(H,77,102)(H,80,95)(H,81,97)(H,82,104)(H,83,106)(H,84,105)(H,85,103)(H,86,112)(H,87,113)(H4,73,74,78)(H4,75,76,79)(H,88,96,110)(H,89,101,111)/t45-,46-,47+,48+,49+,50+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O GXBFEOJVWFWROI-AHOUVKKWSA-N . PDC_01803 Unnatural heptapeptide 2 - 2-Anthraquinonecarboxylic acid conjugate Investigative . 1601.58 . C72H80N24O20 673.58 1600.598071 -8.10724 116 19 26 36 "InChI=1S/C72H80N24O20/c1-35-29-94(70(114)91-58(35)104)30-47(61(107)84-45(57(73)103)17-9-23-79-67(74)75)85-63(109)49(33-96-65(111)41-14-6-8-16-44(41)89-72(96)116)86-62(108)48(32-95-64(110)40-13-5-7-15-43(40)88-71(95)115)83-54(100)34-92(2)66(112)50(31-93-26-22-52(98)90-69(93)113)87-60(106)46(18-10-24-80-68(76)77)82-53(99)28-81-51(97)21-25-78-59(105)36-19-20-39-42(27-36)56(102)38-12-4-3-11-37(38)55(39)101/h3-8,11-16,19-20,22,26-27,29,45-50H,9-10,17-18,21,23-25,28,30-34H2,1-2H3,(H2,73,103)(H,78,105)(H,81,97)(H,82,99)(H,83,100)(H,84,107)(H,85,109)(H,86,108)(H,87,106)(H,88,115)(H,89,116)(H4,74,75,79)(H4,76,77,80)(H,90,98,113)(H,91,104,114)/t45-,46-,47+,48+,49+,50+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O BHFASLMZNAQNCK-AHOUVKKWSA-N . PDC_01804 Unnatural heptapeptide 3 - 2-Anthraquinonecarboxylic acid conjugate Investigative . 1587.553 . C71H78N24O20 673.58 1586.582421 -8.49734 115 19 26 35 "InChI=1S/C71H78N24O20/c1-34-28-93(69(113)90-57(34)103)29-46(60(106)83-44(56(72)102)17-9-22-77-66(73)74)84-62(108)48(32-95-64(110)40-14-6-8-16-43(40)88-71(95)115)85-61(107)47(31-94-63(109)39-13-5-7-15-42(39)87-70(94)114)82-53(99)33-91(2)65(111)49(30-92-24-21-50(96)89-68(92)112)86-59(105)45(18-10-23-78-67(75)76)81-52(98)27-79-51(97)26-80-58(104)35-19-20-38-41(25-35)55(101)37-12-4-3-11-36(37)54(38)100/h3-8,11-16,19-21,24-25,28,44-49H,9-10,17-18,22-23,26-27,29-33H2,1-2H3,(H2,72,102)(H,79,97)(H,80,104)(H,81,98)(H,82,99)(H,83,106)(H,84,108)(H,85,107)(H,86,105)(H,87,114)(H,88,115)(H4,73,74,77)(H4,75,76,78)(H,89,96,112)(H,90,103,113)/t44-,45-,46+,47+,48+,49+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O ZIGQYPISRSMXEQ-RNVBNYKFSA-N . PDC_01805 Unnatural heptapeptide 1 - 2-Anthraquinonecarboxylic acid conjugate 3 Investigative . 1544.528 . C70H77N23O19 644.48 1543.576607 -7.22344 112 18 25 34 "InChI=1S/C70H77N23O19/c1-34-28-91(68(110)88-56(34)100)29-46(59(103)81-44(55(71)99)17-9-23-77-65(72)73)82-61(105)48(32-93-63(107)40-14-6-8-16-43(40)86-70(93)112)83-60(104)47(31-92-62(106)39-13-5-7-15-42(39)85-69(92)111)80-52(96)33-89(2)64(108)49(30-90-26-22-51(95)87-67(90)109)84-58(102)45(18-10-24-78-66(74)75)79-50(94)21-25-76-57(101)35-19-20-38-41(27-35)54(98)37-12-4-3-11-36(37)53(38)97/h3-8,11-16,19-20,22,26-28,44-49H,9-10,17-18,21,23-25,29-33H2,1-2H3,(H2,71,99)(H,76,101)(H,79,94)(H,80,96)(H,81,103)(H,82,105)(H,83,104)(H,84,102)(H,85,111)(H,86,112)(H4,72,73,77)(H4,74,75,78)(H,87,95,109)(H,88,100,110)/t44-,45-,46+,47+,48+,49+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O WMTCTGRITBMMCC-RNVBNYKFSA-N . PDC_01806 Unnatural heptapeptide 4 - 9-Acridinecarboxylic acid conjugate 1 Investigative . 1530.501 . C69H75N23O19 644.48 1529.560957 -7.61354 111 18 25 33 "InChI=1S/C69H75N23O19/c1-33-27-90(67(109)87-55(33)99)28-45(58(102)80-43(54(70)98)17-9-22-75-64(71)72)81-60(104)47(31-92-62(106)39-14-6-8-16-42(39)85-69(92)111)82-59(103)46(30-91-61(105)38-13-5-7-15-41(38)84-68(91)110)79-51(95)32-88(2)63(107)48(29-89-24-21-49(93)86-66(89)108)83-57(101)44(18-10-23-76-65(73)74)78-50(94)26-77-56(100)34-19-20-37-40(25-34)53(97)36-12-4-3-11-35(36)52(37)96/h3-8,11-16,19-21,24-25,27,43-48H,9-10,17-18,22-23,26,28-32H2,1-2H3,(H2,70,98)(H,77,100)(H,78,94)(H,79,95)(H,80,102)(H,81,104)(H,82,103)(H,83,101)(H,84,110)(H,85,111)(H4,71,72,75)(H4,73,74,76)(H,86,93,108)(H,87,99,109)/t43-,44-,45+,46+,47+,48+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O MYGSQWOKAYTOQK-XZDVQWHVSA-N . PDC_01807 Unnatural heptapeptide 1 - 9-Acridinecarboxylic acid conjugate 1 Investigative . 1556.627 . C73H85N23O17 610.34 1555.649378 -4.52214 113 18 23 37 "InChI=1S/C73H85N23O17/c1-39-33-94(71(111)91-59(39)101)34-50(61(103)84-48(58(74)100)24-14-29-80-68(75)76)85-63(105)52(37-96-66(108)45-21-10-12-23-47(45)89-73(96)113)86-62(104)51(36-95-65(107)44-20-9-11-22-46(44)88-72(95)112)83-56(99)38-92(2)67(109)53(35-93-31-27-55(98)90-70(93)110)87-60(102)49(25-15-30-81-69(77)78)82-54(97)26-4-3-13-28-79-64(106)57-42-18-7-5-16-40(42)32-41-17-6-8-19-43(41)57/h5-12,16-23,27,31-33,48-53H,3-4,13-15,24-26,28-30,34-38H2,1-2H3,(H2,74,100)(H,79,106)(H,82,97)(H,83,99)(H,84,103)(H,85,105)(H,86,104)(H,87,102)(H,88,112)(H,89,113)(H4,75,76,80)(H4,77,78,81)(H,90,98,110)(H,91,101,111)/t48-,49-,50+,51+,52+,53+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)c2c3ccccc3cc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCNC(=O)c2c3ccccc3cc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O PSVCRIZRHDLVBB-WBMRJHGCSA-N . PDC_01808 Unnatural heptapeptide 1 - 9-Acridinecarboxylic acid conjugate 2 Investigative . 1528.573 . C71H81N23O17 610.34 1527.618078 -5.30234 111 18 23 35 "InChI=1S/C71H81N23O17/c1-37-31-92(69(109)89-57(37)99)32-48(59(101)82-46(56(72)98)22-11-27-78-66(73)74)83-61(103)50(35-94-64(106)43-19-8-10-21-45(43)87-71(94)111)84-60(102)49(34-93-63(105)42-18-7-9-20-44(42)86-70(93)110)81-54(97)36-90(2)65(107)51(33-91-29-25-53(96)88-68(91)108)85-58(100)47(23-12-28-79-67(75)76)80-52(95)24-13-26-77-62(104)55-40-16-5-3-14-38(40)30-39-15-4-6-17-41(39)55/h3-10,14-21,25,29-31,46-51H,11-13,22-24,26-28,32-36H2,1-2H3,(H2,72,98)(H,77,104)(H,80,95)(H,81,97)(H,82,101)(H,83,103)(H,84,102)(H,85,100)(H,86,110)(H,87,111)(H4,73,74,78)(H4,75,76,79)(H,88,96,108)(H,89,99,109)/t46-,47-,48+,49+,50+,51+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCNC(=O)c2c3ccccc3cc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCCNC(=O)c2c3ccccc3cc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O XIAFTXMWIDWNMS-DBRHVCOJSA-N . PDC_01809 Unnatural heptapeptide 2 - 9-Acridinecarboxylic acid conjugate Investigative . 1571.598 . C72H82N24O18 639.44 1570.623892 -6.57624 114 19 24 36 "InChI=1S/C72H82N24O18/c1-37-31-94(70(112)91-58(37)102)32-48(60(104)84-46(57(73)101)21-11-25-79-67(74)75)85-62(106)50(35-96-65(109)43-18-8-10-20-45(43)89-72(96)114)86-61(105)49(34-95-64(108)42-17-7-9-19-44(42)88-71(95)113)83-55(100)36-92(2)66(110)51(33-93-28-24-53(98)90-69(93)111)87-59(103)47(22-12-26-80-68(76)77)82-54(99)30-81-52(97)23-27-78-63(107)56-40-15-5-3-13-38(40)29-39-14-4-6-16-41(39)56/h3-10,13-20,24,28-29,31,46-51H,11-12,21-23,25-27,30,32-36H2,1-2H3,(H2,73,101)(H,78,107)(H,81,97)(H,82,99)(H,83,100)(H,84,104)(H,85,106)(H,86,105)(H,87,103)(H,88,113)(H,89,114)(H4,74,75,79)(H4,76,77,80)(H,90,98,111)(H,91,102,112)/t46-,47-,48+,49+,50+,51+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCNC(=O)c2c3ccccc3cc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CCNC(=O)c2c3ccccc3cc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O QJKLYTIRZQZSIZ-DBRHVCOJSA-N . PDC_01810 Unnatural heptapeptide 3 - 9-Acridinecarboxylic acid conjugate1 Investigative . 1557.571 . C71H80N24O18 639.44 1556.608242 -6.96634 113 19 24 35 "InChI=1S/C71H80N24O18/c1-36-30-93(69(111)90-57(36)101)31-47(59(103)83-45(56(72)100)21-11-24-77-66(73)74)84-61(105)49(34-95-64(108)42-18-8-10-20-44(42)88-71(95)113)85-60(104)48(33-94-63(107)41-17-7-9-19-43(41)87-70(94)112)82-54(99)35-91(2)65(109)50(32-92-26-23-51(96)89-68(92)110)86-58(102)46(22-12-25-78-67(75)76)81-53(98)29-79-52(97)28-80-62(106)55-39-15-5-3-13-37(39)27-38-14-4-6-16-40(38)55/h3-10,13-20,23,26-27,30,45-50H,11-12,21-22,24-25,28-29,31-35H2,1-2H3,(H2,72,100)(H,79,97)(H,80,106)(H,81,98)(H,82,99)(H,83,103)(H,84,105)(H,85,104)(H,86,102)(H,87,112)(H,88,113)(H4,73,74,77)(H4,75,76,78)(H,89,96,110)(H,90,101,111)/t45-,46-,47+,48+,49+,50+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)c2c3ccccc3cc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)c2c3ccccc3cc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O BJJJAGNPMQZUOR-AHOUVKKWSA-N . PDC_01811 Unnatural heptapeptide 1 - 9-Acridinecarboxylic acid conjugate 3 Investigative . 1514.546 . C70H79N23O17 610.34 1513.602428 -5.69244 110 18 23 34 "InChI=1S/C70H79N23O17/c1-36-30-91(68(108)88-56(36)98)31-47(58(100)81-45(55(71)97)21-11-25-77-65(72)73)82-60(102)49(34-93-63(105)42-18-8-10-20-44(42)86-70(93)110)83-59(101)48(33-92-62(104)41-17-7-9-19-43(41)85-69(92)109)80-53(96)35-89(2)64(106)50(32-90-28-24-52(95)87-67(90)107)84-57(99)46(22-12-26-78-66(74)75)79-51(94)23-27-76-61(103)54-39-15-5-3-13-37(39)29-38-14-4-6-16-40(38)54/h3-10,13-20,24,28-30,45-50H,11-12,21-23,25-27,31-35H2,1-2H3,(H2,71,97)(H,76,103)(H,79,94)(H,80,96)(H,81,100)(H,82,102)(H,83,101)(H,84,99)(H,85,109)(H,86,110)(H4,72,73,77)(H4,74,75,78)(H,87,95,107)(H,88,98,108)/t45-,46-,47+,48+,49+,50+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)c2c3ccccc3cc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCNC(=O)c2c3ccccc3cc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O GNJHORVXIKTFQC-AHOUVKKWSA-N . PDC_01812 Unnatural heptapeptide 4 - 9-Acridinecarboxylic acid conjugate 2 Investigative . 1500.519 . C69H77N23O17 610.34 1499.586778 -6.08254 109 18 23 33 "InChI=1S/C69H77N23O17/c1-35-29-90(67(107)87-55(35)97)30-46(57(99)80-44(54(70)96)21-11-24-75-64(71)72)81-59(101)48(33-92-62(104)41-18-8-10-20-43(41)85-69(92)109)82-58(100)47(32-91-61(103)40-17-7-9-19-42(40)84-68(91)108)79-52(95)34-88(2)63(105)49(31-89-26-23-50(93)86-66(89)106)83-56(98)45(22-12-25-76-65(73)74)78-51(94)28-77-60(102)53-38-15-5-3-13-36(38)27-37-14-4-6-16-39(37)53/h3-10,13-20,23,26-27,29,44-49H,11-12,21-22,24-25,28,30-34H2,1-2H3,(H2,70,96)(H,77,102)(H,78,94)(H,79,95)(H,80,99)(H,81,101)(H,82,100)(H,83,98)(H,84,108)(H,85,109)(H4,71,72,75)(H4,73,74,76)(H,86,93,106)(H,87,97,107)/t44-,45-,46+,47+,48+,49+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)c2c3ccccc3cc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)c2c3ccccc3cc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O GQSOEXISEZKIQC-RNVBNYKFSA-N . PDC_01813 Unnatural heptapeptide 1 - 9-Acridinecarboxylic acid conjugate 4 Investigative . 1557.615 . C72H84N24O17 623.23 1556.644627 -5.12714 113 18 24 37 "InChI=1S/C72H84N24O17/c1-38-32-94(70(111)91-58(38)101)33-49(60(103)84-47(57(73)100)24-14-29-79-67(74)75)85-62(105)51(36-96-65(108)42-19-8-12-23-46(42)89-72(96)113)86-61(104)50(35-95-64(107)41-18-7-11-22-45(41)88-71(95)112)83-55(99)37-92(2)66(109)52(34-93-31-27-54(98)90-69(93)110)87-59(102)48(25-15-30-80-68(76)77)82-53(97)26-4-3-13-28-78-63(106)56-39-16-5-9-20-43(39)81-44-21-10-6-17-40(44)56/h5-12,16-23,27,31-32,47-52H,3-4,13-15,24-26,28-30,33-37H2,1-2H3,(H2,73,100)(H,78,106)(H,82,97)(H,83,99)(H,84,103)(H,85,105)(H,86,104)(H,87,102)(H,88,112)(H,89,113)(H4,74,75,79)(H4,76,77,80)(H,90,98,110)(H,91,101,111)/t47-,48-,49+,50+,51+,52+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)c2c3ccccc3nc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCNC(=O)c2c3ccccc3nc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O WPOKXMZUVDNZEU-XCXRTDMZSA-N . PDC_01814 Unnatural heptapeptide 1 - 9-Acridinecarboxylic acid conjugate 5 Investigative . 1529.561 . C70H80N24O17 623.23 1528.613327 -5.90734 111 18 24 35 "InChI=1S/C70H80N24O17/c1-36-30-92(68(109)89-56(36)99)31-47(58(101)82-45(55(71)98)22-11-27-77-65(72)73)83-60(103)49(34-94-63(106)40-17-6-10-21-44(40)87-70(94)111)84-59(102)48(33-93-62(105)39-16-5-9-20-43(39)86-69(93)110)81-53(97)35-90(2)64(107)50(32-91-29-25-52(96)88-67(91)108)85-57(100)46(23-12-28-78-66(74)75)80-51(95)24-13-26-76-61(104)54-37-14-3-7-18-41(37)79-42-19-8-4-15-38(42)54/h3-10,14-21,25,29-30,45-50H,11-13,22-24,26-28,31-35H2,1-2H3,(H2,71,98)(H,76,104)(H,80,95)(H,81,97)(H,82,101)(H,83,103)(H,84,102)(H,85,100)(H,86,110)(H,87,111)(H4,72,73,77)(H4,74,75,78)(H,88,96,108)(H,89,99,109)/t45-,46-,47+,48+,49+,50+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCNC(=O)c2c3ccccc3nc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCCNC(=O)c2c3ccccc3nc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O JYLDYSOEZKPZRP-AHOUVKKWSA-N . PDC_01815 Unnatural heptapeptide 3 - 9-Acridinecarboxylic acid conjugate 2 Investigative . 1558.559 . C70H79N25O18 652.33 1557.603491 -7.57134 113 19 25 35 "InChI=1S/C70H79N25O18/c1-35-29-93(68(111)90-56(35)101)30-46(58(103)83-44(55(71)100)21-11-24-76-65(72)73)84-60(105)48(33-95-63(108)39-16-6-10-20-43(39)88-70(95)113)85-59(104)47(32-94-62(107)38-15-5-9-19-42(38)87-69(94)112)82-53(99)34-91(2)64(109)49(31-92-26-23-50(96)89-67(92)110)86-57(102)45(22-12-25-77-66(74)75)81-52(98)28-78-51(97)27-79-61(106)54-36-13-3-7-17-40(36)80-41-18-8-4-14-37(41)54/h3-10,13-20,23,26,29,44-49H,11-12,21-22,24-25,27-28,30-34H2,1-2H3,(H2,71,100)(H,78,97)(H,79,106)(H,81,98)(H,82,99)(H,83,103)(H,84,105)(H,85,104)(H,86,102)(H,87,112)(H,88,113)(H4,72,73,76)(H4,74,75,77)(H,89,96,110)(H,90,101,111)/t44-,45-,46+,47+,48+,49+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)c2c3ccccc3nc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)c2c3ccccc3nc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O RCJJCYMZLFYCJT-RNVBNYKFSA-N . PDC_01816 Unnatural heptapeptide 1 - 9-Acridinecarboxylic acid conjugate 6 Investigative . 1515.534 . C69H78N24O17 623.23 1514.597677 -6.29744 110 18 24 34 "InChI=1S/C69H78N24O17/c1-35-29-91(67(108)88-55(35)98)30-46(57(100)81-44(54(70)97)21-11-25-76-64(71)72)82-59(102)48(33-93-62(105)39-16-6-10-20-43(39)86-69(93)110)83-58(101)47(32-92-61(104)38-15-5-9-19-42(38)85-68(92)109)80-52(96)34-89(2)63(106)49(31-90-28-24-51(95)87-66(90)107)84-56(99)45(22-12-26-77-65(73)74)79-50(94)23-27-75-60(103)53-36-13-3-7-17-40(36)78-41-18-8-4-14-37(41)53/h3-10,13-20,24,28-29,44-49H,11-12,21-23,25-27,30-34H2,1-2H3,(H2,70,97)(H,75,103)(H,79,94)(H,80,96)(H,81,100)(H,82,102)(H,83,101)(H,84,99)(H,85,109)(H,86,110)(H4,71,72,76)(H4,73,74,77)(H,87,95,107)(H,88,98,108)/t44-,45-,46+,47+,48+,49+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)c2c3ccccc3nc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CCNC(=O)c2c3ccccc3nc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O GIUKLPJIXOBYKV-RNVBNYKFSA-N . PDC_01817 Unnatural heptapeptide 4 - 9-Acridinecarboxylic acid conjugate 3 Investigative . 1501.507 . C68H76N24O17 623.23 1500.582027 -6.68754 109 18 24 33 "InChI=1S/C68H76N24O17/c1-34-28-90(66(107)87-54(34)97)29-45(56(99)80-43(53(69)96)21-11-24-74-63(70)71)81-58(101)47(32-92-61(104)38-16-6-10-20-42(38)85-68(92)109)82-57(100)46(31-91-60(103)37-15-5-9-19-41(37)84-67(91)108)79-51(95)33-88(2)62(105)48(30-89-26-23-49(93)86-65(89)106)83-55(98)44(22-12-25-75-64(72)73)78-50(94)27-76-59(102)52-35-13-3-7-17-39(35)77-40-18-8-4-14-36(40)52/h3-10,13-20,23,26,28,43-48H,11-12,21-22,24-25,27,29-33H2,1-2H3,(H2,69,96)(H,76,102)(H,78,94)(H,79,95)(H,80,99)(H,81,101)(H,82,100)(H,83,98)(H,84,108)(H,85,109)(H4,70,71,74)(H4,72,73,75)(H,86,93,106)(H,87,97,107)/t43-,44-,45+,46+,47+,48+/m0/s1" Cc1cn(C[C@@H](NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)[C@@H](Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)[C@@H](Cn2ccc(=O)[nH]c2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)c2c3ccccc3nc3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O Cc1cn(CC(NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)C(Cn2c(=O)[nH]c3ccccc3c2=O)NC(=O)CN(C)C(=O)C(Cn2ccc(=O)[nH]c2=O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)c2c3ccccc3nc3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c(=O)[nH]c1=O CLUQANYIACMFFB-XZDVQWHVSA-N . PDC_01818 GSXYSCFWKTCT - Combretastatin A4 conjugate Investigative . 1778.043 . C84H112N16O23S2 598.63 1776.752766 -1.1556 125 20 27 40 "InChI=1S/C84H112N16O23S2/c1-8-9-20-56(91-79(113)61(42-101)89-69(106)41-100(33-32-86)84(118)123-66-36-50(27-30-65(66)119-4)23-24-51-37-67(120-5)72(122-7)68(38-51)121-6)74(108)92-59(35-49-25-28-53(105)29-26-49)77(111)95-62(43-102)80(114)96-63-44-124-125-45-64(82(116)98-70(46(2)103)73(87)107)97-83(117)71(47(3)104)99-75(109)57(22-15-16-31-85)90-78(112)60(39-52-40-88-55-21-14-13-19-54(52)55)94-76(110)58(93-81(63)115)34-48-17-11-10-12-18-48/h10-14,17-19,21,23-30,36-38,40,46-47,56-64,70-71,88,101-105H,8-9,15-16,20,22,31-35,39,41-45,85-86H2,1-7H3,(H2,87,107)(H,89,106)(H,90,112)(H,91,113)(H,92,108)(H,93,115)(H,94,110)(H,95,111)(H,96,114)(H,97,117)(H,98,116)(H,99,109)/b24-23-/t46-,47-,56+,57+,58+,59-,60-,61-,62-,63+,64+,70+,71+/m1/s1" CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCN)C(=O)Oc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O CCCCC(NC(=O)C(CO)NC(=O)CN(CCN)C(=O)Oc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1OC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O PZFRCLKVSKZLSC-HXJLKATMSA-N . PDC_01819 GSXYSCFWKTCT - Camptothecin conjugate 1 Investigative . 1811.032 . C86H107N17O23S2 617.11 1809.716715 -2.2883 128 20 28 35 "InChI=1S/C86H107N17O23S2/c1-5-7-21-58(93-78(117)63(40-105)90-68(110)39-102(30-31-104)85(124)126-86(6-2)55-36-67-71-51(34-49-19-11-13-22-56(49)91-71)38-103(67)83(122)54(55)42-125-84(86)123)73(112)94-61(33-48-25-27-52(109)28-26-48)76(115)97-64(41-106)79(118)98-65-43-127-128-44-66(81(120)100-69(45(3)107)72(88)111)99-82(121)70(46(4)108)101-74(113)59(24-15-16-29-87)92-77(116)62(35-50-37-89-57-23-14-12-20-53(50)57)96-75(114)60(95-80(65)119)32-47-17-9-8-10-18-47/h8-14,17-20,22-23,25-28,34,36-37,45-46,58-66,69-70,89,104-109H,5-7,15-16,21,24,29-33,35,38-44,87H2,1-4H3,(H2,88,111)(H,90,110)(H,92,116)(H,93,117)(H,94,112)(H,95,119)(H,96,114)(H,97,115)(H,98,118)(H,99,121)(H,100,120)(H,101,113)/t45-,46-,58+,59+,60+,61-,62-,63-,64-,65+,66+,69+,70+,86+/m1/s1" CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCO)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O CCCCC(NC(=O)C(CO)NC(=O)CN(CCO)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O RFWYBLWWZWBTCS-BLQLBJCJSA-N . PDC_01820 GSXYSCFWKTCT - Camptothecin conjugate 2 Investigative . 1824.075 . C87H110N18O22S2 622.9 1822.748349 -1.9318 129 20 28 36 "InChI=1S/C87H110N18O22S2/c1-5-7-22-59(95-79(118)64(41-106)92-69(111)40-104(32-17-31-89)86(125)127-87(6-2)56-37-68-72-52(35-50-20-11-13-23-57(50)93-72)39-105(68)84(123)55(56)43-126-85(87)124)74(113)96-62(34-49-26-28-53(110)29-27-49)77(116)99-65(42-107)80(119)100-66-44-128-129-45-67(82(121)102-70(46(3)108)73(90)112)101-83(122)71(47(4)109)103-75(114)60(25-15-16-30-88)94-78(117)63(36-51-38-91-58-24-14-12-21-54(51)58)98-76(115)61(97-81(66)120)33-48-18-9-8-10-19-48/h8-14,18-21,23-24,26-29,35,37-38,46-47,59-67,70-71,91,106-110H,5-7,15-17,22,25,30-34,36,39-45,88-89H2,1-4H3,(H2,90,112)(H,92,111)(H,94,117)(H,95,118)(H,96,113)(H,97,120)(H,98,115)(H,99,116)(H,100,119)(H,101,122)(H,102,121)(H,103,114)/t46-,47-,59+,60+,61+,62-,63-,64-,65-,66+,67+,70+,71+,87+/m1/s1" CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCCN)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O CCCCC(NC(=O)C(CO)NC(=O)CN(CCCN)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O ZVFDWRNTECXAKM-MXQUHCPOSA-N . PDC_01821 GSXYSCFWKTCT - Camptothecin conjugate 3 Investigative . 1838.102 . C88H112N18O22S2 600.12 1836.763999 -1.719 130 19 28 36 "InChI=1S/C88H112N18O22S2/c1-7-9-23-60(95-80(119)65(42-107)92-70(112)41-105(33-32-104(5)6)87(126)128-88(8-2)57-38-69-73-53(36-51-21-13-15-24-58(51)93-73)40-106(69)85(124)56(57)44-127-86(88)125)75(114)96-63(35-50-27-29-54(111)30-28-50)78(117)99-66(43-108)81(120)100-67-45-129-130-46-68(83(122)102-71(47(3)109)74(90)113)101-84(123)72(48(4)110)103-76(115)61(26-17-18-31-89)94-79(118)64(37-52-39-91-59-25-16-14-22-55(52)59)98-77(116)62(97-82(67)121)34-49-19-11-10-12-20-49/h10-16,19-22,24-25,27-30,36,38-39,47-48,60-68,71-72,91,107-111H,7-9,17-18,23,26,31-35,37,40-46,89H2,1-6H3,(H2,90,113)(H,92,112)(H,94,118)(H,95,119)(H,96,114)(H,97,121)(H,98,116)(H,99,117)(H,100,120)(H,101,123)(H,102,122)(H,103,115)/t47-,48-,60+,61+,62+,63-,64-,65-,66-,67+,68+,71+,72+,88+/m1/s1" CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCN(C)C)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O CCCCC(NC(=O)C(CO)NC(=O)CN(CCN(C)C)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O UAAYTGKGAVQDJQ-GLIQZBBTSA-N . PDC_01822 GSXYSCFWKTCT - Camptothecin conjugate 4 Investigative . 1824.075 . C87H110N18O22S2 608.91 1822.748349 -2.0612 129 20 28 36 "InChI=1S/C87H110N18O22S2/c1-6-8-22-59(95-79(118)64(41-106)92-69(111)40-104(32-31-90-5)86(125)127-87(7-2)56-37-68-72-52(35-50-20-12-14-23-57(50)93-72)39-105(68)84(123)55(56)43-126-85(87)124)74(113)96-62(34-49-26-28-53(110)29-27-49)77(116)99-65(42-107)80(119)100-66-44-128-129-45-67(82(121)102-70(46(3)108)73(89)112)101-83(122)71(47(4)109)103-75(114)60(25-16-17-30-88)94-78(117)63(36-51-38-91-58-24-15-13-21-54(51)58)98-76(115)61(97-81(66)120)33-48-18-10-9-11-19-48/h9-15,18-21,23-24,26-29,35,37-38,46-47,59-67,70-71,90-91,106-110H,6-8,16-17,22,25,30-34,36,39-45,88H2,1-5H3,(H2,89,112)(H,92,111)(H,94,117)(H,95,118)(H,96,113)(H,97,120)(H,98,115)(H,99,116)(H,100,119)(H,101,122)(H,102,121)(H,103,114)/t46-,47-,59+,60+,61+,62-,63-,64-,65-,66+,67+,70+,71+,87+/m1/s1" CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCNC)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O CCCCC(NC(=O)C(CO)NC(=O)CN(CCNC)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O GKQQLJSQJNANOC-MXQUHCPOSA-N . PDC_01823 GSXYSCFWKTCT - Camptothecin conjugate 5 Investigative . 1810.048 . C86H108N18O22S2 622.9 1808.732699 -2.3219 128 20 28 35 "InChI=1S/C86H108N18O22S2/c1-5-7-21-58(94-78(117)63(40-105)91-68(110)39-103(31-30-88)85(124)126-86(6-2)55-36-67-71-51(34-49-19-11-13-22-56(49)92-71)38-104(67)83(122)54(55)42-125-84(86)123)73(112)95-61(33-48-25-27-52(109)28-26-48)76(115)98-64(41-106)79(118)99-65-43-127-128-44-66(81(120)101-69(45(3)107)72(89)111)100-82(121)70(46(4)108)102-74(113)59(24-15-16-29-87)93-77(116)62(35-50-37-90-57-23-14-12-20-53(50)57)97-75(114)60(96-80(65)119)32-47-17-9-8-10-18-47/h8-14,17-20,22-23,25-28,34,36-37,45-46,58-66,69-70,90,105-109H,5-7,15-16,21,24,29-33,35,38-44,87-88H2,1-4H3,(H2,89,111)(H,91,110)(H,93,116)(H,94,117)(H,95,112)(H,96,119)(H,97,114)(H,98,115)(H,99,118)(H,100,121)(H,101,120)(H,102,113)/t45-,46-,58+,59+,60+,61-,62-,63-,64-,65+,66+,69+,70+,86+/m1/s1" CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)CN(CCN)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O CCCCC(NC(=O)C(CO)NC(=O)CN(CCN)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC1CSSCC(C(=O)NC(C(N)=O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O DCYZUFFWNIGSBH-BLQLBJCJSA-N . PDC_01824 Tetrapeptide 50 - Protoporphyrin IX conjugate Investigative . 1660.132 . C86H106N12O14S4 433.2 1658.68343 11.45364 116 14 18 40 "InChI=1S/C86H106N12O14S4/c1-43(2)77(83(107)95-71(81(105)93-61(85(109)110)29-31-113-11)35-51-21-23-53-17-13-15-19-55(53)33-51)97-79(103)59(87)41-115-49(9)75-47(7)65-37-63-45(5)57(25-27-73(99)100)67(89-63)40-68-58(26-28-74(101)102)46(6)64(90-68)38-69-76(48(8)66(92-69)39-70(75)91-65)50(10)116-42-60(88)80(104)98-78(44(3)4)84(108)96-72(82(106)94-62(86(111)112)30-32-114-12)36-52-22-24-54-18-14-16-20-56(54)34-52/h13-24,33-34,37-40,43-44,49-50,59-62,71-72,77-78,91-92H,25-32,35-36,41-42,87-88H2,1-12H3,(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,103)(H,98,104)(H,99,100)(H,101,102)(H,109,110)(H,111,112)/t49-,50+,59-,60-,61-,62-,71-,72-,77-,78-/m0/s1" CSCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS[C@@H](C)c1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5[C@@H](C)SC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C)C(C)C)C(=O)O CSCCC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(NC(=O)C(N)CSC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(C)SCC(N)C(=O)NC(C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(CCSC)C(=O)O)C(C)C)C(C)C)C(=O)O QEYUGIFLFQUKDO-CXROXLHOSA-N . PDC_01825 SV40 nuclear transport signal peptide analog - Protoporphyrin IX conjugate Investigative . 3318.038 . C154H242N44O34S2 1311.84 3315.800153 -4.59922 234 46 46 108 "InChI=1S/C154H242N44O34S2/c1-83(2)133(151(231)175-73-121(201)171-79-129(211)212)195-147(227)105(37-17-25-61-161)189-145(225)107(39-27-63-169-153(165)166)191-141(221)101(33-13-21-57-157)185-139(219)99(31-11-19-55-155)187-143(223)103(35-15-23-59-159)193-149(229)119-41-29-65-197(119)125(205)77-177-137(217)117(67-91-43-47-93(199)48-44-91)183-123(203)75-173-135(215)97(163)81-233-89(9)131-87(7)111-69-109-85(5)95(51-53-127(207)208)113(179-109)72-114-96(52-54-128(209)210)86(6)110(180-114)70-115-132(88(8)112(182-115)71-116(131)181-111)90(10)234-82-98(164)136(216)174-76-124(204)184-118(68-92-45-49-94(200)50-46-92)138(218)178-78-126(206)198-66-30-42-120(198)150(230)194-104(36-16-24-60-160)144(224)188-100(32-12-20-56-156)140(220)186-102(34-14-22-58-158)142(222)192-108(40-28-64-170-154(167)168)146(226)190-106(38-18-26-62-162)148(228)196-134(84(3)4)152(232)176-74-122(202)172-80-130(213)214/h43-50,69-72,83-84,89-90,97-108,117-120,133-134,181-182,199-200H,11-42,51-68,73-82,155-164H2,1-10H3,(H,171,201)(H,172,202)(H,173,215)(H,174,216)(H,175,231)(H,176,232)(H,177,217)(H,178,218)(H,183,203)(H,184,204)(H,185,219)(H,186,220)(H,187,223)(H,188,224)(H,189,225)(H,190,226)(H,191,221)(H,192,222)(H,193,229)(H,194,230)(H,195,227)(H,196,228)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,165,166,169)(H4,167,168,170)/t89?,90?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-,133-,134-/m0/s1" CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C(C)SC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C)c5C)c(C(C)SC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C)c4C)C(C)=C3CCC(=O)O CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)SCC(N)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)C)c(C)c4C(C)SCC(N)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C(C)C)C(C)=C3CCC(=O)O JABQOIMFWVREGO-WDBPRSHUSA-N . PDC_01831 "AGYAG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1238.345 . C64H60N14O7Ru+2 270 1238.380192 6.59482 86 7 15 17 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NCC(=O)NC(Cc6ccc(O)cc6)C(=O)NC(C)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NCC(=O)NC(Cc6ccc(O)cc6)C(=O)NC(C)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01832 "AGKAG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1203.344 . C61H63N15O6Ru+2 275.79 1203.411827 5.77552 83 7 15 19 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01833 "AGAAG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1146.248 . C58H56N14O6Ru+2 249.77 1146.353978 5.66642 79 6 14 15 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01834 "GAKYKG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1423.616 . C73H79N17O8Ru+2 351.14 1423.533005 6.31772 99 10 18 27 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01835 "ARYRG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1422.592 . C71H76N20O7Ru+2 393.8 1422.523837 5.47006 99 13 17 25 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(CCCNC(=N)N)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(CCCNC(=N)N)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01836 "AKYKG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate 1" Investigative . 1366.564 . C71H76N16O7Ru+2 322.04 1366.511541 7.20152 95 9 17 25 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc6ccc(O)cc6)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01837 "AKYKG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate 2" Investigative . 1389.602 . C73H77N17O6Ru+2 317.6 1389.527525 7.97722 97 9 16 25 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc6c[nH]c7ccccc67)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc6c[nH]c7ccccc67)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01838 "AKSKG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1290.466 . C65H72N16O7Ru+2 322.04 1290.480241 5.24552 89 9 17 24 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01839 "AKKKG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1331.563 . C68H79N17O6Ru+2 327.83 1331.543175 6.38222 92 9 17 27 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01840 "AKHKG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1340.53 . C68H74N18O6Ru+2 330.49 1340.507124 6.21902 93 9 17 25 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc6cnc[nH]6)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc6cnc[nH]6)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01841 "AKEKG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1332.503 . C67H74N16O8Ru+2 341.94 1332.490805 4.89582 92 8 18 26 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21.[H+] Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21.[H+] . . PDC_01842 "AKAKG - Ruthenium(2+), bis(2,2-bipyridine-κN1,κN1)(dipyrido[3,2-a:2,3-c]phenazine-κN4,κN5)-, (OC-6-21) conjugate" Investigative . 1274.467 . C65H72N16O6Ru+2 301.81 1274.485326 6.27312 88 8 16 23 . Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 Cc1ccn2->[Ru+2]34(<-n5ccc(CCCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(N)=O)cc5-c2c1)(<-n1cccc2ccc5cccn->3c5c21)<-n1cccc2c3nc5ccccc5nc3c3cccn->4c3c21 . . PDC_01843 XASXQSL - Doxorubicin conjugate 3 Investigative . 1382.438 . C64H87N9O25 545.14 1381.581309 -4.2094 98 17 24 30 "InChI=1S/C64H87N9O25/c1-27(2)18-36(59(90)68-35-20-46(97-29(4)52(35)83)98-41-22-64(95,42(78)26-76)21-33-48(41)56(87)50-49(54(33)85)53(84)32-12-9-13-40(96-5)47(32)55(50)86)69-60(91)37(24-74)71-58(89)34(14-15-43(65)79)67-63(94)51(30-10-7-6-8-11-30)72-61(92)38(25-75)70-57(88)28(3)66-62(93)39-19-31(77)23-73(39)44(80)16-17-45(81)82/h9,12-13,27-31,34-39,41,46,51-52,74-77,83,85,87,95H,6-8,10-11,14-26H2,1-5H3,(H2,65,79)(H,66,93)(H,67,94)(H,68,90)(H,69,91)(H,70,88)(H,71,89)(H,72,92)(H,81,82)/t28-,29-,31+,34-,35-,36-,37-,38-,39-,41-,46-,51-,52+,64-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCC(=O)O)C2CCCCC2)C(O)C(C)O1 ISBUCKKDYDMNBY-XNSAXKFKSA-N . PDC_01845 XSSGQSSP - Deacetylvinblastine conjugate Investigative . 1636.863 . C81H113N13O23 513.56 1635.807227 -3.3325 117 15 26 29 "InChI=1S/C81H113N13O23/c1-8-77(112)34-44-35-80(75(110)115-6,63-48(24-29-91(36-44)42-77)47-19-13-14-20-51(47)83-63)50-32-49-58(33-60(50)114-5)90(4)73-79(49)26-30-92-27-16-25-78(9-2,72(79)92)74(81(73,113)76(111)116-7)117-71(109)57-21-15-28-93(57)70(108)56(41-98)88-66(104)53(38-95)85-64(102)52(22-23-61(82)101)84-69(107)62(45-17-11-10-12-18-45)89-67(105)55(40-97)86-65(103)54(39-96)87-68(106)59-31-46(100)37-94(59)43(3)99/h13-14,16,19-20,25,32-33,44-46,52-57,59,62,72-74,83,95-98,100,112-113H,8-12,15,17-18,21-24,26-31,34-42H2,1-7H3,(H2,82,101)(H,84,107)(H,85,102)(H,86,103)(H,87,106)(H,88,104)(H,89,105)/t44-,46+,52+,53+,54-,55-,56-,57-,59-,62-,72-,73+,74+,77-,78+,79+,80-,81-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]5C[C@@H](O)CN5C(C)=O)C5CCCCC5)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(=O)C5CCCN5C(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C5CC(O)CN5C(C)=O)C5CCCCC5)C5(CC)C=CCN6CCC43C65)C2)C1 PQLMASJDXSGTGI-QPCSIYGASA-N . PDC_01846 XSSGQSP - Deacetylvinblastine conjugate Investigative . 1549.785 . C78H108N12O21 464.23 1548.775198 -1.8096 111 13 24 26 "InChI=1S/C78H108N12O21/c1-8-74(106)34-43-35-77(72(104)109-6,61-47(24-29-87(36-43)41-74)46-19-13-14-20-50(46)80-61)49-32-48-56(33-58(49)108-5)86(4)70-76(48)26-30-88-27-16-25-75(9-2,69(76)88)71(78(70,107)73(105)110-7)111-68(103)55-21-15-28-89(55)67(102)54(40-93)84-62(97)51(22-23-59(79)96)81-66(101)60(44-17-11-10-12-18-44)85-64(99)53(39-92)82-63(98)52(38-91)83-65(100)57-31-45(95)37-90(57)42(3)94/h13-14,16,19-20,25,32-33,43-45,51-55,57,60,69-71,80,91-93,95,106-107H,8-12,15,17-18,21-24,26-31,34-41H2,1-7H3,(H2,79,96)(H,81,101)(H,82,98)(H,83,100)(H,84,97)(H,85,99)/t43-,45+,51-,52-,53-,54-,55-,57-,60-,69-,70+,71+,74-,75+,76+,77-,78-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]5C[C@@H](O)CN5C(C)=O)C5CCCCC5)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(=O)C5CCCN5C(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C5CC(O)CN5C(C)=O)C5CCCCC5)C5(CC)C=CCN6CCC43C65)C2)C1 MLQLBAOSNKUBCK-MNNWDIPNSA-N . PDC_01847 XSSGQSG - Deacetylvinblastine conjugate Investigative . 1509.72 . C75H104N12O21 473.02 1508.743898 -2.6844 108 14 24 27 "InChI=1S/C75H104N12O21/c1-8-71(103)31-41-32-74(69(101)106-6,59-45(22-26-85(34-41)39-71)44-18-13-14-19-48(44)78-59)47-29-46-53(30-55(47)105-5)84(4)67-73(46)24-27-86-25-15-23-72(9-2,66(73)86)68(75(67,104)70(102)107-7)108-57(94)33-77-60(95)50(36-88)80-61(96)49(20-21-56(76)93)79-65(100)58(42-16-11-10-12-17-42)83-63(98)52(38-90)81-62(97)51(37-89)82-64(99)54-28-43(92)35-87(54)40(3)91/h13-15,18-19,23,29-30,41-43,49-52,54,58,66-68,78,88-90,92,103-104H,8-12,16-17,20-22,24-28,31-39H2,1-7H3,(H2,76,93)(H,77,95)(H,79,100)(H,80,96)(H,81,97)(H,82,99)(H,83,98)/t41-,43+,49-,50-,51-,52-,54-,58-,66-,67+,68+,71-,72+,73+,74-,75-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]5C[C@@H](O)CN5C(C)=O)C5CCCCC5)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(=O)CNC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C5CC(O)CN5C(C)=O)C5CCCCC5)C5(CC)C=CCN6CCC43C65)C2)C1 KIOHDPOOLIEIJW-POHCZDRISA-N . PDC_01848 XSSGQSL - Deacetylvinblastine conjugate Investigative . 1565.828 . C79H112N12O21 473.02 1564.806499 -1.2697 112 14 24 29 "InChI=1S/C79H112N12O21/c1-10-75(107)34-44-35-78(73(105)110-8,62-48(24-28-89(36-44)41-75)47-20-15-16-21-51(47)81-62)50-32-49-57(33-59(50)109-7)88(6)71-77(49)26-29-90-27-17-25-76(11-2,70(77)90)72(79(71,108)74(106)111-9)112-69(104)53(30-42(3)4)83-64(99)54(38-92)84-63(98)52(22-23-60(80)97)82-68(103)61(45-18-13-12-14-19-45)87-66(101)56(40-94)85-65(100)55(39-93)86-67(102)58-31-46(96)37-91(58)43(5)95/h15-17,20-21,25,32-33,42,44-46,52-56,58,61,70-72,81,92-94,96,107-108H,10-14,18-19,22-24,26-31,34-41H2,1-9H3,(H2,80,97)(H,82,103)(H,83,99)(H,84,98)(H,85,100)(H,86,102)(H,87,101)/t44-,46+,52-,53-,54-,55-,56-,58-,61-,70-,71+,72+,75-,76+,77+,78-,79-/m0/s1" CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]5C[C@@H](O)CN5C(C)=O)C5CCCCC5)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C5CC(O)CN5C(C)=O)C5CCCCC5)C5(CC)C=CCN6CCC43C65)C2)C1 OEFUGEJBXBVNNX-DLFHGTHFSA-N . PDC_01849 "Tetrapeptide 51 - 2-[(11aS)-1,3,4,11a-tetrahydro-6-oxo-2H-benzo[b]quinolizin-11(6H)-ylidene]-, (2Z)-acetic acid conjugate" Investigative . 831.97 . C50H49N5O7 163.01 831.3631989 5.4213 62 4 7 15 "InChI=1S/C50H49N5O7/c1-62-50(61)41(31-34-20-8-3-9-21-34)52-48(59)45(36-24-12-5-13-25-36)54-46(57)40(30-33-18-6-2-7-19-33)51-47(58)44(35-22-10-4-11-23-35)53-43(56)32-39-37-26-14-15-27-38(37)49(60)55-29-17-16-28-42(39)55/h2-15,18-27,32,40-42,44-45H,16-17,28-31H2,1H3,(H,51,58)(H,52,59)(H,53,56)(H,54,57)/b39-32-/t40-,41-,42-,44+,45+/m0/s1" COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12)c1ccccc1)c1ccccc1 COC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C=C1c2ccccc2C(=O)N2CCCCC12)c1ccccc1)c1ccccc1 APOPSICZYLJGMW-IGQDXIIGSA-N . PDC_01850 "Tripeptide 106 - 2-[(11aS)-1,3,4,11a-tetrahydro-6-oxo-2H-benzo[b]quinolizin-11(6H)-ylidene]-, (2Z)-acetic acid conjugate" Investigative . 568.715 . C31H44N4O6 133.91 568.3260851 3.106 41 3 6 13 "InChI=1S/C31H44N4O6/c1-5-12-23(28(37)33-24(13-6-2)29(38)34-25(14-7-3)31(40)41-4)32-27(36)19-22-20-15-8-9-16-21(20)30(39)35-18-11-10-17-26(22)35/h8-9,15-16,19,23-26H,5-7,10-14,17-18H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)/b22-19-/t23-,24+,25-,26-/m0/s1" CCC[C@H](NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12)C(=O)N[C@H](CCC)C(=O)N[C@@H](CCC)C(=O)OC CCCC(NC(=O)C=C1c2ccccc2C(=O)N2CCCCC12)C(=O)NC(CCC)C(=O)NC(CCC)C(=O)OC KVKIPWIIZALJPU-TZEPAYTFSA-N . PDC_01851 "Dipeptide 42 - 2-[(11aS)-1,3,4,11a-tetrahydro-6-oxo-2H-benzo[b]quinolizin-11(6H)-ylidene]-, (2Z)-acetic acid conjugate" Investigative . 531.653 . C31H37N3O5 104.81 531.2733213 3.5097 39 2 5 9 "InChI=1S/C31H37N3O5/c1-20(2)17-25(29(36)33-26(31(38)39-3)18-21-11-5-4-6-12-21)32-28(35)19-24-22-13-7-8-14-23(22)30(37)34-16-10-9-15-27(24)34/h4-8,11-14,19-20,25-27H,9-10,15-18H2,1-3H3,(H,32,35)(H,33,36)/b24-19-/t25-,26-,27-/m0/s1" COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12 COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C=C1c2ccccc2C(=O)N2CCCCC12 MBOCNWPNDARCRD-BUPUMALNSA-N . PDC_01852 "Tripeptide 107 - 2-[(11aS)-1,3,4,11a-tetrahydro-6-oxo-2H-benzo[b]quinolizin-11(6H)-ylidene]-, (2Z)-acetic acid conjugate" Investigative . 610.796 . C34H50N4O6 133.91 610.3730353 3.844 44 3 6 13 "InChI=1S/C34H50N4O6/c1-20(2)16-26(31(40)36-27(17-21(3)4)32(41)37-28(18-22(5)6)34(43)44-7)35-30(39)19-25-23-12-8-9-13-24(23)33(42)38-15-11-10-14-29(25)38/h8-9,12-13,19-22,26-29H,10-11,14-18H2,1-7H3,(H,35,39)(H,36,40)(H,37,41)/b25-19-/t26-,27+,28-,29-/m0/s1" COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12 COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C=C1c2ccccc2C(=O)N2CCCCC12 ACVWNYYOFKNFEP-JSEUEZDSSA-N . PDC_01853 "Dipeptide 43 - 2-[(11aS)-1,3,4,11a-tetrahydro-6-oxo-2H-benzo[b]quinolizin-11(6H)-ylidene]-, (2Z)-acetic acid conjugate" Investigative . 469.582 . C26H35N3O5 104.81 469.2576712 2.5329 34 2 5 7 "InChI=1S/C26H35N3O5/c1-15(2)22(24(31)28-23(16(3)4)26(33)34-5)27-21(30)14-19-17-10-6-7-11-18(17)25(32)29-13-9-8-12-20(19)29/h6-7,10-11,14-16,20,22-23H,8-9,12-13H2,1-5H3,(H,27,30)(H,28,31)/b19-14-/t20-,22+,23-/m0/s1" COC(=O)[C@@H](NC(=O)[C@H](NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12)C(C)C)C(C)C COC(=O)C(NC(=O)C(NC(=O)C=C1c2ccccc2C(=O)N2CCCCC12)C(C)C)C(C)C JBMHNUGQUXAQLO-NAGRXNIQSA-N . PDC_01854 "Dipeptide 44 - 2-[(11aS)-1,3,4,11a-tetrahydro-6-oxo-2H-benzo[b]quinolizin-11(6H)-ylidene]-, (2Z)-acetic acid conjugate" Investigative . 497.636 . C28H39N3O5 104.81 497.2889713 3.3131 36 2 5 9 "InChI=1S/C28H39N3O5/c1-17(2)14-22(26(33)30-23(15-18(3)4)28(35)36-5)29-25(32)16-21-19-10-6-7-11-20(19)27(34)31-13-9-8-12-24(21)31/h6-7,10-11,16-18,22-24H,8-9,12-15H2,1-5H3,(H,29,32)(H,30,33)/b21-16-/t22-,23+,24+/m1/s1" COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N2CCCC[C@@H]12 COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C=C1c2ccccc2C(=O)N2CCCCC12 PYZIWNMPIKKLLO-ZGSCAIFFSA-N . PDC_01855 "Tetrapeptide 52 - 2-[(3S)-2,3-dihydro-3-methyl-1-oxo-4(1H)-isoquinolinylidene]-, methyl ester, (2Z)-acetic acid conjugate" Investigative . 711.945 . C39H61N5O7 171.8 711.4570993 4.1346 51 5 7 18 "InChI=1S/C39H61N5O7/c1-21(2)16-29(40-33(45)20-28-26-14-12-13-15-27(26)35(46)44-34(28)25(9)10)36(47)41-30(17-22(3)4)37(48)42-31(18-23(5)6)38(49)43-32(19-24(7)8)39(50)51-11/h12-15,20-25,29-32,34H,16-19H2,1-11H3,(H,40,45)(H,41,47)(H,42,48)(H,43,49)(H,44,46)/b28-20-/t29-,30+,31-,32+,34+/m1/s1" COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N[C@H]1C(C)C COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C=C1c2ccccc2C(=O)NC1C(C)C RBSYDRPHNBQISM-NMFGRZDVSA-N . PDC_01856 "Tripeptide 107 - 2-[(3S)-2,3-dihydro-3-methyl-1-oxo-4(1H)-isoquinolinylidene]-, methyl ester, (2Z)-acetic acid conjugate" Investigative . 598.785 . C33H50N4O6 142.7 598.3730353 3.6037 43 4 6 14 "InChI=1S/C33H50N4O6/c1-18(2)14-25(31(40)35-26(15-19(3)4)32(41)36-27(16-20(5)6)33(42)43-9)34-28(38)17-24-22-12-10-11-13-23(22)30(39)37-29(24)21(7)8/h10-13,17-21,25-27,29H,14-16H2,1-9H3,(H,34,38)(H,35,40)(H,36,41)(H,37,39)/b24-17-/t25-,26+,27-,29-/m0/s1" COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N[C@H]1C(C)C COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C=C1c2ccccc2C(=O)NC1C(C)C CICCRFXXVJZWET-MBEALPHJSA-N . PDC_01857 "Dipeptide 45 - 2-[(3S)-2,3-dihydro-3-methyl-1-oxo-4(1H)-isoquinolinylidene]-, methyl ester, (2Z)-acetic acid conjugate" Investigative . 443.544 . C24H33N3O5 113.6 443.2420212 2.0466 32 3 5 8 "InChI=1S/C24H33N3O5/c1-13(2)11-19(23(30)25-15(5)24(31)32-6)26-20(28)12-18-16-9-7-8-10-17(16)22(29)27-21(18)14(3)4/h7-10,12-15,19,21H,11H2,1-6H3,(H,25,30)(H,26,28)(H,27,29)/b18-12-/t15-,19-,21-/m0/s1" COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)/C=C1/c2ccccc2C(=O)N[C@H]1C(C)C COC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C=C1c2ccccc2C(=O)NC1C(C)C RQNDSGUSUPOXTF-WRERPWHSSA-N . PDC_01858 "XKTRTRS - 3,6-Diamino-9(10H)-acridinone conjugate" Investigative . 1971.217 . C83H139N31O25 942.36 1970.055839 -11.99222 139 37 31 66 "InChI=1S/C83H139N31O25/c1-41(117)63(76(134)105-53(19-13-31-96-82(90)91)72(130)111-65(43(3)119)74(132)103-51(17-11-29-94-80(86)87)68(126)107-57(39-115)78(136)137)109-70(128)49(15-7-9-27-84)101-61(123)37-113(5)33-25-59(121)98-45-21-23-47-55(35-45)100-56-36-46(22-24-48(56)67(47)125)99-60(122)26-34-114(6)38-62(124)102-50(16-8-10-28-85)71(129)110-64(42(2)118)77(135)106-54(20-14-32-97-83(92)93)73(131)112-66(44(4)120)75(133)104-52(18-12-30-95-81(88)89)69(127)108-58(40-116)79(138)139/h21-24,35-36,41-44,49-54,57-58,63-66,115-120H,7-20,25-34,37-40,84-85H2,1-6H3,(H,98,121)(H,99,122)(H,100,125)(H,101,123)(H,102,124)(H,103,132)(H,104,133)(H,105,134)(H,106,135)(H,107,126)(H,108,127)(H,109,128)(H,110,129)(H,111,130)(H,112,131)(H,136,137)(H,138,139)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t41-,42-,43-,44-,49+,50+,51+,52+,53+,54+,57+,58+,63+,64+,65+,66+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CN(C)CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)cc3[nH]c2c1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O CC(O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CCCCN)NC(=O)CN(C)CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN(C)CC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)O)C(C)O)C(C)O)cc3[nH]c2c1)C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)O ZUIVDQOKXRMTJW-ICTHAXSASA-N . PDC_01859 "XFRHR - 3,6-Diamino-9(10H)-acridinone conjugate" Investigative . 1704.929 . C79H109N29O15 709.9 1703.865794 -3.28022 123 27 21 52 "InChI=1S/C79H109N29O15/c1-107(41-65(111)99-59(33-45-13-5-3-6-14-45)70(116)101-53(17-9-27-90-76(80)81)68(114)105-61(37-49-39-88-43-94-49)72(118)103-55(74(120)121)19-11-29-92-78(84)85)31-25-63(109)96-47-21-23-51-57(35-47)98-58-36-48(22-24-52(58)67(51)113)97-64(110)26-32-108(2)42-66(112)100-60(34-46-15-7-4-8-16-46)71(117)102-54(18-10-28-91-77(82)83)69(115)106-62(38-50-40-89-44-95-50)73(119)104-56(75(122)123)20-12-30-93-79(86)87/h3-8,13-16,21-24,35-36,39-40,43-44,53-56,59-62H,9-12,17-20,25-34,37-38,41-42H2,1-2H3,(H,88,94)(H,89,95)(H,96,109)(H,97,110)(H,98,113)(H,99,111)(H,100,112)(H,101,116)(H,102,117)(H,103,118)(H,104,119)(H,105,114)(H,106,115)(H,120,121)(H,122,123)(H4,80,81,90)(H4,82,83,91)(H4,84,85,92)(H4,86,87,93)/t53-,54-,55-,56-,59-,60-,61-,62-/m0/s1" CN(CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN(C)CC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc3[nH]c2c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O CN(CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN(C)CC(=O)NC(Cc4ccccc4)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc4cnc[nH]4)C(=O)NC(CCCNC(=N)N)C(=O)O)cc3[nH]c2c1)CC(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(=N)N)C(=O)O RIZFGGGNQMWSDY-JGDZNRKSSA-N . PDC_01860 "XKRSR - 3,6-Diamino-9(10H)-acridinone conjugate" Investigative . 1566.797 . C67H111N27O17 745.04 1565.865125 -7.45462 111 29 23 54 "InChI=1S/C67H111N27O17/c1-93(33-53(99)85-41(11-3-5-23-68)56(102)87-43(13-7-25-78-64(70)71)58(104)91-49(35-95)60(106)89-45(62(108)109)15-9-27-80-66(74)75)29-21-51(97)82-37-17-19-39-47(31-37)84-48-32-38(18-20-40(48)55(39)101)83-52(98)22-30-94(2)34-54(100)86-42(12-4-6-24-69)57(103)88-44(14-8-26-79-65(72)73)59(105)92-50(36-96)61(107)90-46(63(110)111)16-10-28-81-67(76)77/h17-20,31-32,41-46,49-50,95-96H,3-16,21-30,33-36,68-69H2,1-2H3,(H,82,97)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,102)(H,88,103)(H,89,106)(H,90,107)(H,91,104)(H,92,105)(H,108,109)(H,110,111)(H4,70,71,78)(H4,72,73,79)(H4,74,75,80)(H4,76,77,81)/t41-,42-,43-,44-,45-,46-,49-,50-/m0/s1" CN(CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc3[nH]c2c1)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O CN(CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN(C)CC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O)cc3[nH]c2c1)CC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O AMEFEHSRSKETPX-XXFIUJOYSA-N . PDC_01861 "XRKKV - 3,6-Diamino-9(10H)-acridinone conjugate" Investigative . 1534.879 . C71H119N23O15 632.82 1533.9256 -2.39576 109 23 21 54 "InChI=1S/C71H119N23O15/c1-41(2)59(68(106)107)91-66(104)51(19-9-13-31-74)89-64(102)49(17-7-11-29-72)87-62(100)47(21-15-33-80-70(76)77)85-57(97)39-93(5)35-27-55(95)82-43-23-25-45-53(37-43)84-54-38-44(24-26-46(54)61(45)99)83-56(96)28-36-94(6)40-58(98)86-48(22-16-34-81-71(78)79)63(101)88-50(18-8-12-30-73)65(103)90-52(20-10-14-32-75)67(105)92-60(42(3)4)69(108)109/h23-26,37-38,41-42,47-52,59-60H,7-22,27-36,39-40,72-75H2,1-6H3,(H,82,95)(H,83,96)(H,84,99)(H,85,97)(H,86,98)(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,91,104)(H,92,105)(H,106,107)(H,108,109)(H4,76,77,80)(H4,78,79,81)/t47-,48-,49-,50-,51-,52-,59-,60-/m0/s1" CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)cc3[nH]c2c1)C(=O)O CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CN(C)CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN(C)CC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C)cc3[nH]c2c1)C(=O)O ZNAYFSWNKXBCJN-XRTGPZEZSA-N . PDC_01862 XASXQSL - Doxorubicin conjugate 4 Investigative . 1368.411 . C63H85N9O25 545.14 1367.565659 -3.6862 97 17 23 29 "InChI=1S/C63H85N9O25/c1-26(2)18-35(57(87)67-34-20-44(96-28(4)50(34)80)97-40-22-63(94,62(92)93)21-32-46(40)54(84)48-47(52(32)82)51(81)31-12-9-13-39(95-5)45(31)53(48)83)68-58(88)36(24-73)70-56(86)33(14-15-41(64)76)66-61(91)49(29-10-7-6-8-11-29)71-59(89)37(25-74)69-55(85)27(3)65-60(90)38-19-30(75)23-72(38)42(77)16-17-43(78)79/h9,12-13,26-30,33-38,40,44,49-50,73-75,80,82,84,94H,6-8,10-11,14-25H2,1-5H3,(H2,64,76)(H,65,90)(H,66,91)(H,67,87)(H,68,88)(H,69,85)(H,70,86)(H,71,89)(H,78,79)(H,92,93)/t27-,28-,30+,33-,34-,35-,36-,37-,38-,40-,44-,49+,50+,63-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)O)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)O)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCC(=O)O)C2CCCCC2)C(O)C(C)O1 QFNBPTRLBIWYED-AEFDGOEDSA-N . PDC_01863 XASXQSL - Doxorubicin conjugate 5 Investigative . 1467.588 . C69H98N10O25 560.16 1466.670459 -3.6218 104 17 26 35 "InChI=1S/C69H98N10O25/c1-32(2)23-41(64(95)74-40-25-51(103-34(4)57(40)88)104-46-27-69(100,47(84)31-82)26-38-53(46)61(92)55-54(59(38)90)58(89)37-15-12-16-45(101-5)52(37)60(55)91)75-65(96)42(29-80)77-63(94)39(17-18-48(71)85)73-68(99)56(35-13-8-6-9-14-35)78-66(97)43(30-81)76-62(93)33(3)72-67(98)44-24-36(83)28-79(44)49(86)19-20-50(87)102-22-11-7-10-21-70/h12,15-16,32-36,39-44,46,51,56-57,80-83,88,90,92,100H,6-11,13-14,17-31,70H2,1-5H3,(H2,71,85)(H,72,98)(H,73,99)(H,74,95)(H,75,96)(H,76,93)(H,77,94)(H,78,97)/t33-,34-,36+,39-,40-,41-,42-,43-,44-,46-,51-,56+,57+,69-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCC(=O)OCCCCCN)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCC(=O)OCCCCCN)C2CCCCC2)C(O)C(C)O1 BCVGJERXPGRLHW-ZJMGLQQBSA-N . PDC_01864 XASXQSL - Doxorubicin conjugate 6 Investigative . 1560.672 . C78H97N9O25 534.14 1559.65956 -0.9383 112 16 25 32 "InChI=1S/C78H97N9O25/c1-36(2)26-50(73(103)82-49-28-60(111-38(4)66(49)96)112-55-30-78(108,56(92)34-90)29-46-62(55)70(100)64-63(68(46)98)67(97)45-20-13-21-54(109-5)61(45)69(64)99)83-74(104)51(32-88)85-72(102)48(22-23-57(79)93)81-77(107)65(39-14-7-6-8-15-39)86-75(105)52(33-89)84-71(101)37(3)80-76(106)53-27-40(91)31-87(53)58(94)24-25-59(95)110-35-47-43-18-11-9-16-41(43)42-17-10-12-19-44(42)47/h9-13,16-21,36-40,47-53,55,60,65-66,88-91,96,98,100,108H,6-8,14-15,22-35H2,1-5H3,(H2,79,93)(H,80,106)(H,81,107)(H,82,103)(H,83,104)(H,84,101)(H,85,102)(H,86,105)/t37-,38-,40+,48-,49-,50-,51-,52-,53-,55-,60-,65+,66+,78-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCCC2)C(O)C(C)O1 PSZRLCAZKQABEY-UAPNQDIPSA-N . PDC_01865 XASXQSL - Doxorubicin conjugate 7 Investigative . 1382.438 . C64H87N9O25 545.14 1381.581309 -4.2094 98 17 24 30 "InChI=1S/C64H87N9O25/c1-27(2)18-36(59(90)68-35-20-46(97-29(4)52(35)83)98-41-22-64(95,42(78)26-76)21-33-48(41)56(87)50-49(54(33)85)53(84)32-12-9-13-40(96-5)47(32)55(50)86)69-60(91)37(24-74)71-58(89)34(14-15-43(65)79)67-63(94)51(30-10-7-6-8-11-30)72-61(92)38(25-75)70-57(88)28(3)66-62(93)39-19-31(77)23-73(39)44(80)16-17-45(81)82/h9,12-13,27-31,34-39,41,46,51-52,74-77,83,85,87,95H,6-8,10-11,14-26H2,1-5H3,(H2,65,79)(H,66,93)(H,67,94)(H,68,90)(H,69,91)(H,70,88)(H,71,89)(H,72,92)(H,81,82)/t28-,29-,31+,34-,35-,36-,37-,38-,39-,41-,46-,51-,52+,64-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCC(=O)O)C2CCCCC2)C(O)C(C)O1 ISBUCKKDYDMNBY-XNSAXKFKSA-N . PDC_01866 XASXQSL - Doxorubicin conjugate 8 Investigative . 1396.465 . C65H89N9O25 545.14 1395.596959 -3.8193 99 17 24 31 "InChI=1S/C65H89N9O25/c1-28(2)19-37(60(91)69-36-21-47(98-30(4)53(36)84)99-42-23-65(96,43(79)27-77)22-34-49(42)57(88)51-50(55(34)86)54(85)33-13-9-14-41(97-5)48(33)56(51)87)70-61(92)38(25-75)72-59(90)35(17-18-44(66)80)68-64(95)52(31-11-7-6-8-12-31)73-62(93)39(26-76)71-58(89)29(3)67-63(94)40-20-32(78)24-74(40)45(81)15-10-16-46(82)83/h9,13-14,28-32,35-40,42,47,52-53,75-78,84,86,88,96H,6-8,10-12,15-27H2,1-5H3,(H2,66,80)(H,67,94)(H,68,95)(H,69,91)(H,70,92)(H,71,89)(H,72,90)(H,73,93)(H,82,83)/t29-,30-,32+,35-,36-,37-,38-,39-,40-,42-,47-,52-,53+,65-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCCC(=O)O)C2CCCCC2)C(O)C(C)O1 CZXGBIFEWYVYJY-NPLULESDSA-N . PDC_01867 "Bombesin receptor ligand peptide 1 - 4-Azido-2,3,5,6-tetrafluorobenzoic acid conjugate" Investigative . 1231.323 . C53H66F4N14O12S2 420.64 1230.436218 0.97418 85 14 16 22 "InChI=1S/C53H66F4N14O12S2/c1-25(72)42-52(81)67-36(50(79)69-43(26(2)73)53(82)83)24-85-84-23-35(66-45(74)31(16-8-10-18-58)63-51(80)37-38(54)40(56)44(70-71-60)41(57)39(37)55)49(78)64-33(20-27-12-4-3-5-13-27)47(76)65-34(21-28-22-61-30-15-7-6-14-29(28)30)48(77)62-32(46(75)68-42)17-9-11-19-59/h3-7,12-15,22,25-26,31-36,42-43,61,72-73H,8-11,16-21,23-24,58-59H2,1-2H3,(H,62,77)(H,63,80)(H,64,78)(H,65,76)(H,66,74)(H,67,81)(H,68,75)(H,69,79)(H,82,83)/t25-,26-,31+,32+,33-,34+,35+,36+,42+,43+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c2c(F)c(F)c([N-][N+]#N)c(F)c2F)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O CC(O)C(NC(=O)C1CSSCC(NC(=O)C(CCCCN)NC(=O)c2c(F)c(F)c([N-][N+]#N)c(F)c2F)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(=O)O SBFBJITXNJNCKY-ABTFZLBRSA-N . PDC_01868 "Bombesin receptor ligand peptide 2 - 4-Azido-2,3,5,6-tetrafluorobenzoic acid conjugate" Investigative . 1266.324 . C56H63F4N13O13S2 414.85 1265.404584 1.79348 88 14 16 20 "InChI=1S/C56H63F4N13O13S2/c1-26(74)45-55(84)69-39(53(82)71-46(27(2)75)56(85)86)25-88-87-24-38(68-50(79)36(20-28-10-4-3-5-11-28)67-54(83)40-41(57)43(59)47(72-73-62)44(60)42(40)58)52(81)65-35(21-29-15-17-31(76)18-16-29)49(78)66-37(22-30-23-63-33-13-7-6-12-32(30)33)51(80)64-34(48(77)70-45)14-8-9-19-61/h3-7,10-13,15-18,23,26-27,34-39,45-46,63,74-76H,8-9,14,19-22,24-25,61H2,1-2H3,(H,64,80)(H,65,81)(H,66,78)(H,67,83)(H,68,79)(H,69,84)(H,70,77)(H,71,82)(H,85,86)/t26-,27-,34+,35+,36-,37+,38+,39+,45+,46+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2c(F)c(F)c([N-][N+]#N)c(F)c2F)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)c2c(F)c(F)c([N-][N+]#N)c(F)c2F)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(=O)O NZUGDDFWSXGXQY-RTUQBGSXSA-N . PDC_01869 "Bombesin receptor ligand peptide 3 - 4-Azido-2,3,5,6-tetrafluorobenzoic acid conjugate" Investigative . 1287.326 . C54H70F4N18O13S 484.13 1286.502658 -1.73982 90 15 16 36 "InChI=1S/C54H70F4N18O13S/c1-24(2)14-32(50(85)71-30(47(60)82)12-13-90-5)72-51(86)34(16-27-18-62-23-67-27)69-38(80)21-66-54(89)45(25(3)4)74-52(87)33(15-26-17-63-29-9-7-6-8-28(26)29)73-49(84)31(10-11-36(59)78)68-37(79)19-64-48(83)35(22-77)70-39(81)20-65-53(88)40-41(55)43(57)46(75-76-61)44(58)42(40)56/h6-9,17-18,23-25,30-35,45,63,77H,10-16,19-22H2,1-5H3,(H2,59,78)(H2,60,82)(H,62,67)(H,64,83)(H,65,88)(H,66,89)(H,68,79)(H,69,80)(H,70,81)(H,71,85)(H,72,86)(H,73,84)(H,74,87)/t30-,31-,32-,33-,34-,35-,45-/m0/s1" CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)c1c(F)c(F)c([N-][N+]#N)c(F)c1F)C(C)C)C(N)=O CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)c1c(F)c(F)c([N-][N+]#N)c(F)c1F)C(C)C)C(N)=O SWXXIFFLOQARQP-OPKNJBSFSA-N . PDC_01870 "Somatostatin receptor ligand peptide 1 - 4-Azido-2,3,5,6-tetrafluorobenzoic acid conjugate" Investigative . 1086.188 . C48H63F4N15O8S 359.53 1085.464088 2.41418 76 11 12 30 "InChI=1S/C48H63F4N15O8S/c1-23(2)16-31(44(71)61-29(42(54)69)13-15-76-5)63-45(72)33(18-26-20-56-22-59-26)60-34(68)21-58-48(75)40(24(3)4)65-46(73)32(17-25-19-57-28-11-7-6-10-27(25)28)64-43(70)30(12-8-9-14-53)62-47(74)35-36(49)38(51)41(66-67-55)39(52)37(35)50/h6-7,10-11,19-20,22-24,29-33,40,57H,8-9,12-18,21,53H2,1-5H3,(H2,54,69)(H,56,59)(H,58,75)(H,60,68)(H,61,71)(H,62,74)(H,63,72)(H,64,70)(H,65,73)/t29-,30-,31-,32-,33-,40-/m0/s1" CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)c1c(F)c(F)c([N-][N+]#N)c(F)c1F)C(C)C)C(N)=O CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN)NC(=O)c1c(F)c(F)c([N-][N+]#N)c(F)c1F)C(C)C)C(N)=O BMTATKQMOHLQBC-UUDGRXQASA-N . PDC_01871 "Somatostatin receptor ligand peptide 2 - 4-Azido-2,3,5,6-tetrafluorobenzoic acid conjugate" Investigative . 1086.144 . C47H59F4N15O9S 376.6 1085.427702 1.55068 76 11 12 29 "InChI=1S/C47H59F4N15O9S/c1-21(2)14-29(43(71)60-27(41(53)69)12-13-76-5)62-44(72)31(16-24-18-55-20-58-24)59-33(68)19-57-47(75)39(22(3)4)64-45(73)30(15-23-17-56-26-9-7-6-8-25(23)26)63-42(70)28(10-11-32(52)67)61-46(74)34-35(48)37(50)40(65-66-54)38(51)36(34)49/h6-9,17-18,20-22,27-31,39,56H,10-16,19H2,1-5H3,(H2,52,67)(H2,53,69)(H,55,58)(H,57,75)(H,59,68)(H,60,71)(H,61,74)(H,62,72)(H,63,70)(H,64,73)/t27-,28-,29-,30-,31-,39-/m0/s1" CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1c(F)c(F)c([N-][N+]#N)c(F)c1F)C(C)C)C(N)=O CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)c1c(F)c(F)c([N-][N+]#N)c(F)c1F)C(C)C)C(N)=O QVONPKIMSHTZBE-DHMVKEHASA-N . PDC_01872 "Tripeptide 90 - 2,6-Dimethoxy-1,4-benzoquinone conjugate" Investigative . 900.043 . C38H57N7O14S2 322.44 899.3404915 1.26097 61 11 17 26 "InChI=1S/C38H57N7O14S2/c1-19(2)28(36(53)44-21(37(54)59-7)12-10-14-42-38(39)40)45-35(52)20(43-27(49)18-61-34-23(47)16-25(56-4)30(51)32(34)58-6)11-8-9-13-41-26(48)17-60-33-22(46)15-24(55-3)29(50)31(33)57-5/h15-16,19-21,28,46-47,50-51H,8-14,17-18H2,1-7H3,(H,41,48)(H,43,49)(H,44,53)(H,45,52)(H4,39,40,42)/t20-,21-,28-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC)C(C)C COC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC)C(C)C OUGUACPHOABTCT-CZBREUMFSA-N . PDC_01873 "Tripeptide 91 - 2,6-Dimethoxy-1,4-benzoquinone conjugate" Investigative . 914.07 . C39H59N7O14S2 322.44 913.3561416 1.65107 62 11 17 27 "InChI=1S/C39H59N7O14S2/c1-8-20(2)29(37(54)45-22(38(55)60-7)13-11-15-43-39(40)41)46-36(53)21(44-28(50)19-62-35-24(48)17-26(57-4)31(52)33(35)59-6)12-9-10-14-42-27(49)18-61-34-23(47)16-25(56-3)30(51)32(34)58-5/h16-17,20-22,29,47-48,51-52H,8-15,18-19H2,1-7H3,(H,42,49)(H,44,50)(H,45,54)(H,46,53)(H4,40,41,43)/t20-,21-,22-,29-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC CCC(C)C(NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC)C(=O)NC(CCCNC(=N)N)C(=O)OC OECUZAPDUADRKB-BNXGODSSSA-N . PDC_01874 "Tripeptide 108 - 2,6-Dimethoxy-1,4-benzoquinone conjugate" Investigative . 948.087 . C42H57N7O14S2 322.44 947.3404915 1.84767 65 11 17 27 "InChI=1S/C42H57N7O14S2/c1-59-29-19-27(50)37(35(61-3)33(29)54)64-21-31(52)45-16-10-9-14-24(47-32(53)22-65-38-28(51)20-30(60-2)34(55)36(38)62-4)39(56)49-26(18-23-12-7-6-8-13-23)40(57)48-25(41(58)63-5)15-11-17-46-42(43)44/h6-8,12-13,19-20,24-26,50-51,54-55H,9-11,14-18,21-22H2,1-5H3,(H,45,52)(H,47,53)(H,48,57)(H,49,56)(H4,43,44,46)/t24-,25-,26-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC COC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC XRKXHGZLOZLBQS-GSDHBNRESA-N . PDC_01875 "Tripeptide 93 - 2,6-Dimethoxy-1,4-benzoquinone conjugate" Investigative . 1063.219 . C47H66N8O16S2 360.77 1062.40382 2.70167 73 12 19 32 "InChI=1S/C47H66N8O16S2/c1-66-33-22-31(56)41(39(68-3)37(33)60)72-25-35(58)50-19-11-9-16-28(53-36(59)26-73-42-32(57)23-34(67-2)38(61)40(42)69-4)43(62)54-29(44(63)55-30(45(64)70-5)18-13-21-51-46(48)49)17-10-12-20-52-47(65)71-24-27-14-7-6-8-15-27/h6-8,14-15,22-23,28-30,56-57,60-61H,9-13,16-21,24-26H2,1-5H3,(H,50,58)(H,52,65)(H,53,59)(H,54,62)(H,55,63)(H4,48,49,51)/t28-,29-,30-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC ZBHSCURXQLHKGJ-DTXPUJKBSA-N . PDC_01876 Tripeptide 93 - Chlorambucil conjugate 1 Investigative . 1215.287 . C53H77Cl2N9O15S2 354.78 1213.43576 4.19837 81 12 19 39 "InChI=1S/C53H77Cl2N9O15S2/c1-75-39-28-37(65)48(46(77-3)44(39)70)80-30-42(68)59-24-9-6-13-34(61-43(69)31-81-49-38(66)29-40(76-2)45(71)47(49)78-4)50(72)62-35(51(73)63-36(52(74)79-5)15-11-25-60-53(56)57)14-7-8-23-58-41(67)16-10-12-32-17-19-33(20-18-32)64(26-21-54)27-22-55/h17-20,28-29,34-36,65-66,70-71H,6-16,21-27,30-31H2,1-5H3,(H,58,67)(H,59,68)(H,61,69)(H,62,72)(H,63,73)(H4,56,57,60)/t34-,35-,36-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@H](CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)C(CCCCNC(=O)CSc1c(O)cc(OC)c(O)c1OC)NC(=O)CSc1c(O)cc(OC)c(O)c1OC JJQOXKDQZIFWDA-KVBYWJEESA-N . PDC_01877 Tripeptide 93 - Chlorambucil conjugate 2 Investigative . 931.017 . C43H73Cl2N9O9 255.4 929.4908303 4.57397 63 8 11 29 "InChI=1S/C43H73Cl2N9O9/c1-42(2,3)62-40(59)50-26-11-9-16-33(53-41(60)63-43(4,5)6)37(57)51-32(36(56)52-34(38(58)61-7)17-13-27-49-39(46)47)15-8-10-25-48-35(55)18-12-14-30-19-21-31(22-20-30)54(28-23-44)29-24-45/h19-22,32-34H,8-18,23-29H2,1-7H3,(H,48,55)(H,50,59)(H,51,57)(H,52,56)(H,53,60)(H4,46,47,49)/t32-,33-,34-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C DDXVDXSFLAJGHN-AFEGWXKPSA-N . PDC_01878 Dipeptide 46 - Chlorambucil conjugate Investigative . 844.86 . C37H55Cl2N7O9S 237.66 843.3159027 3.20637 56 8 12 27 "InChI=1S/C37H55Cl2N7O9S/c1-53-29-22-28(47)34(33(54-2)32(29)50)56-23-31(49)44-26(35(51)45-27(36(52)55-3)10-7-19-43-37(40)41)9-4-5-18-42-30(48)11-6-8-24-12-14-25(15-13-24)46(20-16-38)21-17-39/h12-15,22,26-27,47,50H,4-11,16-21,23H2,1-3H3,(H,42,48)(H,44,49)(H,45,51)(H4,40,41,43)/t26-,27-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)CSc1c(O)cc(OC)c(O)c1OC COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)CSc1c(O)cc(OC)c(O)c1OC WEFLGORJXUYGDF-SVBPBHIXSA-N . PDC_01879 "Tripeptide 109 - 2,6-Dimethoxy-1,4-benzoquinone conjugate" Investigative . 848.981 . C37H56N10O11S 334.65 848.3850736 0.45774 59 12 14 26 "InChI=1S/C37H56N10O11S/c1-55-27-19-26(48)31(30(56-2)29(27)50)59-21-28(49)45-23(13-7-8-16-44-37(54)58-20-22-11-5-4-6-12-22)32(51)46-24(14-9-17-42-35(38)39)33(52)47-25(34(53)57-3)15-10-18-43-36(40)41/h4-6,11-12,19,23-25,48,50H,7-10,13-18,20-21H2,1-3H3,(H,44,54)(H,45,49)(H,46,51)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-/m0/s1" COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CSc1c(O)cc(OC)c(O)c1OC COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CSc1c(O)cc(OC)c(O)c1OC OMKCCAQWKAGRAY-SDHOMARFSA-N . PDC_01880 PASXQSL - Doxorubicin conjugate Investigative . 1308.403 . C62H85N9O22 487.61 1307.580915 -3.0251 93 15 22 27 "InChI=1S/C62H85N9O22/c1-27(2)20-36(57(85)66-35-21-44(92-29(4)50(35)78)93-41-23-62(90,42(76)26-74)22-33-46(41)54(82)48-47(52(33)80)51(79)32-14-10-16-40(91-6)45(32)53(48)81)67-58(86)37(24-72)69-56(84)34(17-18-43(63)77)65-61(89)49(31-12-8-7-9-13-31)70-59(87)38(25-73)68-55(83)28(3)64-60(88)39-15-11-19-71(39)30(5)75/h10,14,16,27-29,31,34-39,41,44,49-50,72-74,78,80,82,90H,7-9,11-13,15,17-26H2,1-6H3,(H2,63,77)(H,64,88)(H,65,89)(H,66,85)(H,67,86)(H,68,83)(H,69,84)(H,70,87)/t28-,29-,34-,35-,36-,37-,38-,39-,41-,44-,49-,50+,62-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(C)=O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CCCN2C(C)=O)C2CCCCC2)C(O)C(C)O1 GNXSHPQWHBWIOC-IHZFEQKPSA-N . PDC_01881 KASXQSL - Doxorubicin conjugate Investigative . 1339.461 . C63H90N10O22 522.42 1338.623115 -3.4023 95 17 23 32 "InChI=1S/C63H90N10O22/c1-28(2)21-38(59(88)69-37-22-45(94-30(4)51(37)80)95-42-24-63(92,43(78)27-76)23-34-47(42)55(84)49-48(53(34)82)52(81)33-15-12-17-41(93-6)46(33)54(49)83)70-60(89)39(25-74)72-58(87)36(18-19-44(65)79)68-62(91)50(32-13-8-7-9-14-32)73-61(90)40(26-75)71-56(85)29(3)66-57(86)35(67-31(5)77)16-10-11-20-64/h12,15,17,28-30,32,35-40,42,45,50-51,74-76,80,82,84,92H,7-11,13-14,16,18-27,64H2,1-6H3,(H2,65,79)(H,66,86)(H,67,77)(H,68,91)(H,69,88)(H,70,89)(H,71,85)(H,72,87)(H,73,90)/t29-,30-,35-,36-,37-,38-,39-,40-,42-,45-,50-,51+,63-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCCN)NC(C)=O)C2CCCCC2)C(O)C(C)O1 RMTCQMVTNWYOOV-VYKUUDRDSA-N . PDC_01882 XASYQSL - Doxorubicin conjugate 1 Investigative . 1349.412 . C63H84N10O23 542.65 1348.571079 -4.4244 96 18 24 32 "InChI=1S/C63H84N10O23/c1-27(2)19-38(59(89)69-37-21-46(95-29(4)51(37)81)96-43-23-63(93,44(79)26-76)22-34-48(43)55(85)50-49(53(34)83)52(82)33-9-7-11-42(94-6)47(33)54(50)84)70-62(92)41(25-75)73-58(88)36(16-17-45(65)80)68-60(90)39(20-31-12-14-32(78)15-13-31)71-61(91)40(24-74)72-56(86)28(3)66-57(87)35(10-8-18-64)67-30(5)77/h7,9,11-15,27-29,35-41,43,46,51,74-76,78,81,83,85,93H,8,10,16-26,64H2,1-6H3,(H2,65,80)(H,66,87)(H,67,77)(H,68,90)(H,69,89)(H,70,92)(H,71,91)(H,72,86)(H,73,88)/t28-,29-,35-,36+,37-,38-,39-,40-,41-,43-,46-,51+,63-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(C)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCN)NC(C)=O)C(O)C(C)O1 SCVGJBSPOFYIPR-CQYGECSFSA-N . PDC_01883 XASYQSL - Doxorubicin conjugate 2 Investigative . 1349.412 . C63H84N10O23 542.65 1348.571079 -4.4244 96 18 24 32 "InChI=1S/C63H84N10O23/c1-27(2)19-38(59(89)69-37-21-46(95-29(4)51(37)81)96-43-23-63(93,44(79)26-76)22-34-48(43)55(85)50-49(53(34)83)52(82)33-9-7-11-42(94-6)47(33)54(50)84)70-62(92)41(25-75)73-58(88)36(16-17-45(65)80)68-60(90)39(20-31-12-14-32(78)15-13-31)71-61(91)40(24-74)72-56(86)28(3)66-57(87)35(10-8-18-64)67-30(5)77/h7,9,11-15,27-29,35-41,43,46,51,74-76,78,81,83,85,93H,8,10,16-26,64H2,1-6H3,(H2,65,80)(H,66,87)(H,67,77)(H,68,90)(H,69,89)(H,70,92)(H,71,91)(H,72,86)(H,73,88)/t28-,29-,35-,36-,37-,38-,39-,40-,41-,43-,46-,51+,63-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(C)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCN)NC(C)=O)C(O)C(C)O1 SCVGJBSPOFYIPR-YUXSEMDISA-N . PDC_01884 KASYQSL - Doxorubicin conjugate Investigative . 1363.439 . C64H86N10O23 542.65 1362.586729 -4.0343 97 18 24 33 "InChI=1S/C64H86N10O23/c1-28(2)20-39(60(90)70-38-22-47(96-30(4)52(38)82)97-44-24-64(94,45(80)27-77)23-35-49(44)56(86)51-50(54(35)84)53(83)34-10-9-12-43(95-6)48(34)55(51)85)71-63(93)42(26-76)74-59(89)37(17-18-46(66)81)69-61(91)40(21-32-13-15-33(79)16-14-32)72-62(92)41(25-75)73-57(87)29(3)67-58(88)36(68-31(5)78)11-7-8-19-65/h9-10,12-16,28-30,36-42,44,47,52,75-77,79,82,84,86,94H,7-8,11,17-27,65H2,1-6H3,(H2,66,81)(H,67,88)(H,68,78)(H,69,91)(H,70,90)(H,71,93)(H,72,92)(H,73,87)(H,74,89)/t29-,30-,36-,37-,38-,39-,40-,41-,42-,44-,47-,52+,64-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCCN)NC(C)=O)C(O)C(C)O1 BLFBLVXNBCOQAQ-JMGWGLOESA-N . PDC_01885 XASXQSL - Doxorubicin conjugate 9 Investigative . 1382.438 . C64H87N9O25 545.14 1381.581309 -4.2094 98 17 24 30 "InChI=1S/C64H87N9O25/c1-27(2)18-36(59(90)68-35-20-46(97-29(4)52(35)83)98-41-22-64(95,42(78)26-76)21-33-48(41)56(87)50-49(54(33)85)53(84)32-12-9-13-40(96-5)47(32)55(50)86)69-60(91)37(24-74)71-58(89)34(14-15-43(65)79)67-63(94)51(30-10-7-6-8-11-30)72-61(92)38(25-75)70-57(88)28(3)66-62(93)39-19-31(77)23-73(39)44(80)16-17-45(81)82/h9,12-13,27-31,34-39,41,46,51-52,74-77,83,85,87,95H,6-8,10-11,14-26H2,1-5H3,(H2,65,79)(H,66,93)(H,67,94)(H,68,90)(H,69,91)(H,70,88)(H,71,89)(H,72,92)(H,81,82)/t28-,29-,31+,34-,35-,36-,37-,38-,39-,41-,46-,51-,52+,64-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCC(=O)O)C2CCCCC2)C(O)C(C)O1 ISBUCKKDYDMNBY-XNSAXKFKSA-N . PDC_01886 XASXQSL - Doxorubicin conjugate 10 Investigative . 1396.465 . C65H89N9O25 545.14 1395.596959 -3.8193 99 17 24 31 "InChI=1S/C65H89N9O25/c1-28(2)19-37(60(91)69-36-21-47(98-30(4)53(36)84)99-42-23-65(96,43(79)27-77)22-34-49(42)57(88)51-50(55(34)86)54(85)33-13-9-14-41(97-5)48(33)56(51)87)70-61(92)38(25-75)72-59(90)35(17-18-44(66)80)68-64(95)52(31-11-7-6-8-12-31)73-62(93)39(26-76)71-58(89)29(3)67-63(94)40-20-32(78)24-74(40)45(81)15-10-16-46(82)83/h9,13-14,28-32,35-40,42,47,52-53,75-78,84,86,88,96H,6-8,10-12,15-27H2,1-5H3,(H2,66,80)(H,67,94)(H,68,95)(H,69,91)(H,70,92)(H,71,89)(H,72,90)(H,73,93)(H,82,83)/t29-,30-,32+,35-,36-,37-,38-,39-,40-,42-,47-,52-,53+,65-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(=O)CCCC(=O)O)C2CCCCC2)C(O)C(C)O1 CZXGBIFEWYVYJY-NPLULESDSA-N . PDC_01887 XASXQSL - Doxorubicin conjugate 11 Investigative . 1324.402 . C62H85N9O23 507.84 1323.57583 -4.0543 94 16 23 27 "InChI=1S/C62H85N9O23/c1-26(2)17-36(57(86)66-35-19-44(93-28(4)50(35)79)94-41-21-62(91,42(77)25-74)20-33-46(41)54(83)48-47(52(33)81)51(80)32-13-10-14-40(92-6)45(32)53(48)82)67-58(87)37(23-72)69-56(85)34(15-16-43(63)78)65-61(90)49(30-11-8-7-9-12-30)70-59(88)38(24-73)68-55(84)27(3)64-60(89)39-18-31(76)22-71(39)29(5)75/h10,13-14,26-28,30-31,34-39,41,44,49-50,72-74,76,79,81,83,91H,7-9,11-12,15-25H2,1-6H3,(H2,63,78)(H,64,89)(H,65,90)(H,66,86)(H,67,87)(H,68,84)(H,69,85)(H,70,88)/t27-,28-,31+,34-,35-,36-,37-,38-,39-,41-,44-,49-,50+,62-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(C)=O)C2CCCCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CC(O)CN2C(C)=O)C2CCCCC2)C(O)C(C)O1 GCFWZNYMSAWITM-RDJWJDLBSA-N . PDC_01888 XYQSSSL - Doxorubicin conjugate Investigative . 1365.411 . C63H84N10O24 562.88 1364.565994 -5.452 97 19 25 33 "InChI=1S/C63H84N10O24/c1-27(2)18-37(58(89)68-36-20-46(96-28(3)51(36)82)97-43-22-63(94,44(80)26-77)21-33-48(43)55(86)50-49(53(33)84)52(83)32-8-6-10-42(95-5)47(32)54(50)85)69-60(91)39(23-74)72-62(93)41(25-76)73-61(92)40(24-75)71-57(88)35(15-16-45(65)81)67-59(90)38(19-30-11-13-31(79)14-12-30)70-56(87)34(9-7-17-64)66-29(4)78/h6,8,10-14,27-28,34-41,43,46,51,74-77,79,82,84,86,94H,7,9,15-26,64H2,1-5H3,(H2,65,81)(H,66,78)(H,67,90)(H,68,89)(H,69,91)(H,70,87)(H,71,88)(H,72,93)(H,73,92)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,43-,46-,51+,63-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(C)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCN)NC(C)=O)C(O)C(C)O1 YVWIGJKTYWIEIE-HNNNPNMLSA-N . PDC_01889 KYQSSSL - Doxorubicin conjugate Investigative . 1379.438 . C64H86N10O24 562.88 1378.581644 -5.0619 98 19 25 34 "InChI=1S/C64H86N10O24/c1-28(2)19-38(59(90)69-37-21-47(97-29(3)52(37)83)98-44-23-64(95,45(81)27-78)22-34-49(44)56(87)51-50(54(34)85)53(84)33-9-8-11-43(96-5)48(33)55(51)86)70-61(92)40(24-75)73-63(94)42(26-77)74-62(93)41(25-76)72-58(89)36(16-17-46(66)82)68-60(91)39(20-31-12-14-32(80)15-13-31)71-57(88)35(67-30(4)79)10-6-7-18-65/h8-9,11-15,28-29,35-42,44,47,52,75-78,80,83,85,87,95H,6-7,10,16-27,65H2,1-5H3,(H2,66,82)(H,67,79)(H,68,91)(H,69,90)(H,70,92)(H,71,88)(H,72,89)(H,73,94)(H,74,93)/t29-,35-,36-,37-,38-,39-,40-,41-,42-,44-,47-,52+,64-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(C)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCCN)NC(C)=O)C(O)C(C)O1 NPKJFIPQVMBOCF-INSBQJFQSA-N . PDC_01890 ANKASYQSSL - Doxorubicin conjugate Investigative . 1635.7 . C74H102N14O28 693.27 1634.698799 -7.6923 116 23 29 42 "InChI=1S/C74H102N14O28/c1-31(2)21-43(68(107)82-42-24-54(115-34(5)59(42)98)116-50-26-74(113,51(95)30-92)25-39-56(50)63(102)58-57(61(39)100)60(99)38-11-10-13-49(114-7)55(38)62(58)101)84-72(111)47(28-90)88-73(112)48(29-91)87-67(106)41(18-19-52(76)96)81-69(108)44(22-36-14-16-37(94)17-15-36)85-71(110)46(27-89)86-65(104)33(4)79-66(105)40(12-8-9-20-75)80-70(109)45(23-53(77)97)83-64(103)32(3)78-35(6)93/h10-11,13-17,31-34,40-48,50,54,59,89-92,94,98,100,102,113H,8-9,12,18-30,75H2,1-7H3,(H2,76,96)(H2,77,97)(H,78,93)(H,79,105)(H,80,109)(H,81,108)(H,82,107)(H,83,103)(H,84,111)(H,85,110)(H,86,104)(H,87,106)(H,88,112)/t32-,33-,34-,40-,41-,42-,43-,44-,45-,46-,47-,48-,50-,54-,59+,74-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(C)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(C)=O)C(O)C(C)O1 PLXXWYJWGSRMQH-RSMWXOIRSA-N . PDC_01891 ANKASYQSSSL - Doxorubicin conjugate Investigative . 1722.778 . C77H107N15O30 742.6 1721.730827 -9.2152 122 25 31 45 "InChI=1S/C77H107N15O30/c1-32(2)21-44(70(112)85-43-24-56(121-35(5)61(43)103)122-52-26-77(119,53(100)31-97)25-40-58(52)65(107)60-59(63(40)105)62(104)39-11-10-13-51(120-7)57(39)64(60)106)87-74(116)48(28-94)91-76(118)50(30-96)92-75(117)49(29-95)90-69(111)42(18-19-54(79)101)84-71(113)45(22-37-14-16-38(99)17-15-37)88-73(115)47(27-93)89-67(109)34(4)82-68(110)41(12-8-9-20-78)83-72(114)46(23-55(80)102)86-66(108)33(3)81-36(6)98/h10-11,13-17,32-35,41-50,52,56,61,93-97,99,103,105,107,119H,8-9,12,18-31,78H2,1-7H3,(H2,79,101)(H2,80,102)(H,81,98)(H,82,110)(H,83,114)(H,84,113)(H,85,112)(H,86,108)(H,87,116)(H,88,115)(H,89,109)(H,90,111)(H,91,118)(H,92,117)/t33-,34-,35-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,52-,56-,61+,77-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(C)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(C)=O)C(O)C(C)O1 PHOBLOVOHNAELH-XAOOVTQCSA-N . PDC_01892 ANKASYQSASL - Doxorubicin conjugate Investigative . 1706.779 . C77H107N15O29 722.37 1705.735912 -8.1876 121 24 30 44 "InChI=1S/C77H107N15O29/c1-32(2)22-45(71(112)86-44-25-56(120-36(6)61(44)102)121-52-27-77(118,53(99)31-96)26-41-58(52)65(106)60-59(63(41)104)62(103)40-12-11-14-51(119-8)57(40)64(60)105)88-75(116)49(29-94)90-68(109)35(5)83-74(115)48(28-93)92-70(111)43(19-20-54(79)100)85-72(113)46(23-38-15-17-39(98)18-16-38)89-76(117)50(30-95)91-67(108)34(4)82-69(110)42(13-9-10-21-78)84-73(114)47(24-55(80)101)87-66(107)33(3)81-37(7)97/h11-12,14-18,32-36,42-50,52,56,61,93-96,98,102,104,106,118H,9-10,13,19-31,78H2,1-8H3,(H2,79,100)(H2,80,101)(H,81,97)(H,82,110)(H,83,115)(H,84,114)(H,85,113)(H,86,112)(H,87,107)(H,88,116)(H,89,117)(H,90,109)(H,91,108)(H,92,111)/t33-,34-,35-,36-,42-,43-,44-,45-,46-,47-,48-,49-,50-,52-,56-,61+,77-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(C)=O)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(C)=O)C(O)C(C)O1 KAGUOMUAWXLXTN-SUCXASDUSA-N . PDC_01893 Amphipathic signal-nuclear localization peptide combination - Porfirin derivative conjugate 1 Investigative . 3346.108 . C163H247MnN42O27S2+4 1009.72 3343.804578 1.28367 235 34 37 102 . CSCCC(NC(C)=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCCSCC(=O)NCCCOc1ccc(-c2c3ccc4c(-c5cc[n+](C)cc5)c5n6->[Mn+3]7(<-n8c(c(-c9cc[n+](C)cc9)c9ccc(c(-c%10cc[n+](C)cc%10)c6C=C5)[n-]->79)C=Cc28)<-[n-]34)cc1)C(C)C)C(C)C CSCCC(NC(C)=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCCSCC(=O)NCCCOc1ccc(-c2c3n4->[Mn+3]56<-n7c(c(-c8cc[n+](C)cc8)c8ccc2[n-]->58)C=Cc7c(-c2cc[n+](C)cc2)c2ccc(c(-c5cc[n+](C)cc5)c4C=C3)[n-]->62)cc1)C(C)C)C(C)C . . PDC_01894 Amphipathic signal-nuclear localization peptide combination - Porfirin derivative conjugate 2 Investigative . 3293.186 . C163H249N42O27S2+3 1043.48 3290.882732 2.02797 234 36 37 102 "InChI=1S/C163H246N42O27S2/c1-91(2)78-125(188-134(209)87-176-148(217)124(61-76-233-25)183-103(21)206)149(218)177-88-135(210)189-126(79-92(3)4)156(225)199-131(84-108-85-171-90-178-108)159(228)197-129(82-95(9)10)158(227)198-130(83-96(11)12)160(229)202-142(98(15)16)162(231)200-127(80-93(5)6)155(224)182-101(19)144(213)180-100(18)143(212)181-102(20)146(215)196-128(81-94(7)8)157(226)195-123(53-54-132(168)207)147(216)175-86-133(208)179-99(17)145(214)190-118(36-26-30-62-164)150(219)191-119(37-27-31-63-165)151(220)192-120(38-28-32-64-166)152(221)194-122(40-34-66-174-163(169)170)153(222)193-121(39-29-33-65-167)154(223)201-141(97(13)14)161(230)173-68-77-234-89-136(211)172-67-35-75-232-109-43-41-104(42-44-109)137-110-45-47-112(184-110)138(105-55-69-203(22)70-56-105)114-49-51-116(186-114)140(107-59-73-205(24)74-60-107)117-52-50-115(187-117)139(113-48-46-111(137)185-113)106-57-71-204(23)72-58-106/h41-52,55-60,69-74,85,90-102,118-131,141-142H,26-40,53-54,61-68,75-84,86-89,164-167H2,1-25H3,(H31-2,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231)/p+3/t99-,100-,101-,102-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,141-,142-/m0/s1" CSCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCCSCC(=O)NCCCOc1ccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(C)C CSCCC(NC(C)=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCCSCC(=O)NCCCOc1ccc(-c2c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3nc(c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(C)C VKYVDFIZSSZFPT-MBWLWLQNSA-Q . PDC_01895 Partially truncated AP-1-like peptide 1 - Anthraquinone derivative conjugate Investigative . 1038.199 . C47H67N13O12S 404.19 1037.475286 -2.34983 73 15 15 30 "InChI=1S/C47H67N13O12S/c1-24(54-36(62)18-17-35(61)52-22-21-51-31-15-9-13-30-37(31)39(64)29-12-6-5-11-28(29)38(30)63)40(65)55-26(3)42(67)58-32(14-7-8-19-48)44(69)60-34(23-73)45(70)59-33(16-10-20-53-47(49)50)43(68)56-25(2)41(66)57-27(4)46(71)72/h5-6,9,11-13,15,24-27,32-34,51,73H,7-8,10,14,16-23,48H2,1-4H3,(H,52,61)(H,54,62)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,70)(H,60,69)(H,71,72)(H4,49,50,53)/t24-,25-,26-,27-,32-,33-,34-/m0/s1" C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O CC(NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O DHHDXXMTSGOTMM-KDBGIXLGSA-N . PDC_01896 Partially truncated AP-1-like peptide 2 - Anthraquinone derivative conjugate Investigative . 1180.405 . C53H81N17O12S 492.11 1179.597132 -2.99736 83 19 17 38 "InChI=1S/C53H81N17O12S/c1-29(64-41(72)21-20-40(71)61-27-26-60-34-17-9-14-33-42(34)44(74)32-13-4-3-12-31(32)43(33)73)45(75)66-35(15-5-7-22-54)49(79)70-39(28-83)50(80)69-38(19-11-25-63-53(58)59)48(78)67-36(16-6-8-23-55)47(77)68-37(18-10-24-62-52(56)57)46(76)65-30(2)51(81)82/h3-4,9,12-14,17,29-30,35-39,60,83H,5-8,10-11,15-16,18-28,54-55H2,1-2H3,(H,61,71)(H,64,72)(H,65,76)(H,66,75)(H,67,78)(H,68,77)(H,69,80)(H,70,79)(H,81,82)(H4,56,57,62)(H4,58,59,63)/t29-,30-,35-,36-,37-,38-,39-/m0/s1" C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O CC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O YRMBVBAFXMDQTQ-XMCWTHEPSA-N . PDC_01897 Partially truncated AP-1-like peptide 3 - Anthraquinone derivative conjugate Investigative . 1166.334 . C51H75N17O13S 509.18 1165.545096 -4.25096 82 19 17 36 "InChI=1S/C51H75N17O13S/c1-26(62-39(71)18-17-38(70)59-23-22-58-31-14-7-12-30-40(31)42(73)29-11-4-3-10-28(29)41(30)72)43(74)64-32(13-5-6-19-52)46(77)68-36(25-82)48(79)66-34(16-9-21-61-51(56)57)45(76)67-35(24-37(53)69)47(78)65-33(15-8-20-60-50(54)55)44(75)63-27(2)49(80)81/h3-4,7,10-12,14,26-27,32-36,58,82H,5-6,8-9,13,15-25,52H2,1-2H3,(H2,53,69)(H,59,70)(H,62,71)(H,63,75)(H,64,74)(H,65,78)(H,66,79)(H,67,76)(H,68,77)(H,80,81)(H4,54,55,60)(H4,56,57,61)/t26-,27-,32-,33-,34-,35-,36-/m0/s1" C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O CC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O BHPWUBVAGUAZQW-URBJQDJMSA-N . PDC_01898 Partially truncated AP-1-like peptide 4 - Anthraquinone derivative conjugate Investigative . 1024.216 . C47H69N13O11S 401.11 1023.496021 -1.74543 72 15 15 32 "InChI=1S/C47H69N13O11S/c1-26(55-37(62)19-18-36(61)53-24-23-52-31-16-9-13-30-38(31)40(64)29-12-4-3-11-28(29)39(30)63)41(65)57-33(15-6-8-21-49)44(68)60-35(25-72)45(69)59-34(17-10-22-54-47(50)51)43(67)58-32(14-5-7-20-48)42(66)56-27(2)46(70)71/h3-4,9,11-13,16,26-27,32-35,52,72H,5-8,10,14-15,17-25,48-49H2,1-2H3,(H,53,61)(H,55,62)(H,56,66)(H,57,65)(H,58,67)(H,59,69)(H,60,68)(H,70,71)(H4,50,51,54)/t26-,27-,32-,33-,34-,35-/m0/s1" C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O CC(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O UPCIGJZPVPFZER-FEHNMTFMSA-N . PDC_01899 Partially truncated AP-1-like peptide 5 - Anthraquinone derivative conjugate Investigative . 1010.145 . C45H63N13O12S 418.18 1009.443985 -2.99903 71 15 15 30 "InChI=1S/C45H63N13O12S/c1-23(53-35(61)16-15-34(60)51-20-19-50-28-13-7-11-27-36(28)38(63)26-10-4-3-9-25(26)37(27)62)39(64)55-29(12-5-6-17-46)41(66)58-32(22-71)43(68)56-30(14-8-18-52-45(48)49)40(65)57-31(21-33(47)59)42(67)54-24(2)44(69)70/h3-4,7,9-11,13,23-24,29-32,50,71H,5-6,8,12,14-22,46H2,1-2H3,(H2,47,59)(H,51,60)(H,53,61)(H,54,67)(H,55,64)(H,56,68)(H,57,65)(H,58,66)(H,69,70)(H4,48,49,52)/t23-,24-,29-,30-,31-,32-/m0/s1" C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O CC(NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O WFLMHDWNGULAEL-RRXIKBFASA-N . PDC_01900 Partially truncated AP-1-like peptide 6 - Anthraquinone derivative conjugate Investigative . 879.973 . C41H57N11O11 366.22 879.4239016 -2.29673 63 13 13 26 "InChI=1S/C41H57N11O11/c1-22(48-32(55)16-15-31(54)46-20-19-45-27-13-7-11-26-33(27)35(57)25-10-4-3-9-24(25)34(26)56)36(58)50-28(12-5-6-17-42)38(60)52-30(21-53)39(61)51-29(14-8-18-47-41(43)44)37(59)49-23(2)40(62)63/h3-4,7,9-11,13,22-23,28-30,45,53H,5-6,8,12,14-21,42H2,1-2H3,(H,46,54)(H,48,55)(H,49,59)(H,50,58)(H,51,61)(H,52,60)(H,62,63)(H4,43,44,47)/t22-,23-,28-,29-,30-/m0/s1" C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O CC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O QDHHGOCXGKXIOA-YMGWWJNLSA-N . PDC_01901 Partially truncated AP-1-like peptide 7 - Anthraquinone derivative conjugate Investigative . 896.041 . C41H57N11O10S 345.99 895.401058 -1.35923 63 13 13 26 "InChI=1S/C41H57N11O10S/c1-22(48-32(54)16-15-31(53)46-20-19-45-27-13-7-11-26-33(27)35(56)25-10-4-3-9-24(25)34(26)55)36(57)50-28(12-5-6-17-42)38(59)52-30(21-63)39(60)51-29(14-8-18-47-41(43)44)37(58)49-23(2)40(61)62/h3-4,7,9-11,13,22-23,28-30,45,63H,5-6,8,12,14-21,42H2,1-2H3,(H,46,53)(H,48,54)(H,49,58)(H,50,57)(H,51,60)(H,52,59)(H,61,62)(H4,43,44,47)/t22-,23-,28-,29-,30-/m0/s1" C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O CC(NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O DVKACPFGZNPARQ-YMGWWJNLSA-N . PDC_01902 Partially truncated AP-1-like peptide 8 - Anthraquinone derivative conjugate Investigative . 896.041 . C41H57N11O10S 345.99 895.401058 -1.35923 63 13 13 26 "InChI=1S/C41H57N11O10S/c1-22(48-32(54)16-15-31(53)46-20-19-45-27-13-7-11-26-33(27)35(56)25-10-4-3-9-24(25)34(26)55)36(57)50-29(14-8-18-47-41(43)44)38(59)52-30(21-63)39(60)51-28(12-5-6-17-42)37(58)49-23(2)40(61)62/h3-4,7,9-11,13,22-23,28-30,45,63H,5-6,8,12,14-21,42H2,1-2H3,(H,46,53)(H,48,54)(H,49,58)(H,50,57)(H,51,60)(H,52,59)(H,61,62)(H4,43,44,47)/t22-,23-,28-,29-,30-/m0/s1" C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O CC(NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O JVIFAUNQOHALQT-YMGWWJNLSA-N . PDC_01903 Oligoglycin 1 - Camptothecin conjugate 1 Investigative . 706.713 . C33H38N8O10 262.17 706.2710894 -2.6118 51 7 13 15 "InChI=1S/C33H38N8O10/c1-2-33(49)22-10-24-30-19(16-41(24)31(47)21(22)17-51-32(33)48)8-18-9-20(4-5-23(18)40-30)50-7-3-6-35-26(43)12-37-28(45)14-39-29(46)15-38-27(44)13-36-25(42)11-34/h4-5,8-10,49H,2-3,6-7,11-17,34H2,1H3,(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,39,46)/t33-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)ccc3nc2-1 NQVXSPAIACYLHW-XIFFEERXSA-N . PDC_01904 Oligoglycin 2 - Camptothecin conjugate 3 Investigative . 649.661 . C31H35N7O9 233.07 649.2496257 -1.728 47 6 12 13 "InChI=1S/C31H35N7O9/c1-2-31(45)21-10-23-28-18(15-38(23)29(43)20(21)16-47-30(31)44)8-17-9-19(4-5-22(17)37-28)46-7-3-6-33-25(40)12-35-27(42)14-36-26(41)13-34-24(39)11-32/h4-5,8-10,45H,2-3,6-7,11-16,32H2,1H3,(H,33,40)(H,34,39)(H,35,42)(H,36,41)/t31-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)ccc3nc2-1 VMASWRVTLIGNHF-HKBQPEDESA-N . PDC_01905 Oligoglycin 3 - Camptothecin conjugate 5 Investigative . 592.609 . C29H32N6O8 203.97 592.228162 -0.8442 43 5 11 11 "InChI=1S/C29H32N6O8/c1-2-29(41)20-10-22-26-17(14-35(22)27(39)19(20)15-43-28(29)40)8-16-9-18(4-5-21(16)34-26)42-7-3-6-31-24(37)12-33-25(38)13-32-23(36)11-30/h4-5,8-10,41H,2-3,6-7,11-15,30H2,1H3,(H,31,37)(H,32,36)(H,33,38)/t29-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CN)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CN)ccc3nc2-1 JWFIFPNLAYKDFD-LJAQVGFWSA-N . PDC_01906 Oligoglycin 4 - Camptothecin conjugate 7 Investigative . 535.557 . C27H29N5O7 174.87 535.2066983 0.0396 39 4 10 9 "InChI=1S/C27H29N5O7/c1-2-27(37)19-10-21-24-16(13-32(21)25(35)18(19)14-39-26(27)36)8-15-9-17(4-5-20(15)31-24)38-7-3-6-29-23(34)12-30-22(33)11-28/h4-5,8-10,37H,2-3,6-7,11-14,28H2,1H3,(H,29,34)(H,30,33)/t27-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CN)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CN)ccc3nc2-1 BJDKZCOPJFZCNZ-MHZLTWQESA-N . PDC_01907 Oligoglycin 1 - Camptothecin conjugate 2 Investigative . 806.83 . C38H46N8O12 274.48 806.3235189 -1.0458 58 7 14 16 "InChI=1S/C38H46N8O12/c1-5-38(55)25-13-27-33-22(19-46(27)34(52)24(25)20-57-35(38)53)11-21-12-23(7-8-26(21)45-33)56-10-6-9-39-28(47)14-40-29(48)15-41-30(49)16-42-31(50)17-43-32(51)18-44-36(54)58-37(2,3)4/h7-8,11-13,55H,5-6,9-10,14-20H2,1-4H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H,44,54)/t38-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 QGDFVZQLURDBIM-LHEWISCISA-N . PDC_01908 Oligoglycin 2 - Camptothecin conjugate 4 Investigative . 749.778 . C36H43N7O11 245.38 749.3020552 -0.162 54 6 13 14 "InChI=1S/C36H43N7O11/c1-5-36(51)24-13-26-31-21(18-43(26)32(48)23(24)19-53-33(36)49)11-20-12-22(7-8-25(20)42-31)52-10-6-9-37-27(44)14-38-28(45)15-39-29(46)16-40-30(47)17-41-34(50)54-35(2,3)4/h7-8,11-13,51H,5-6,9-10,14-19H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)(H,41,50)/t36-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 LOMNFEHLAOZTLO-BHVANESWSA-N . PDC_01909 Oligoglycin 3 - Camptothecin conjugate 6 Investigative . 692.726 . C34H40N6O10 216.28 692.2805915 0.7218 50 5 12 12 "InChI=1S/C34H40N6O10/c1-5-34(47)23-13-25-29-20(17-40(25)30(44)22(23)18-49-31(34)45)11-19-12-21(7-8-24(19)39-29)48-10-6-9-35-26(41)14-36-27(42)15-37-28(43)16-38-32(46)50-33(2,3)4/h7-8,11-13,47H,5-6,9-10,14-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,46)/t34-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 WGWRDTREWHHOPR-UMSFTDKQSA-N . PDC_01910 Oligoglycin 4 - Camptothecin conjugate 8 Investigative . 635.674 . C32H37N5O9 187.18 635.2591278 1.6056 46 4 11 10 "InChI=1S/C32H37N5O9/c1-5-32(43)22-13-24-27-19(16-37(24)28(40)21(22)17-45-29(32)41)11-18-12-20(7-8-23(18)36-27)44-10-6-9-33-25(38)14-34-26(39)15-35-30(42)46-31(2,3)4/h7-8,11-13,43H,5-6,9-10,14-17H2,1-4H3,(H,33,38)(H,34,39)(H,35,42)/t32-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 YQPTVFULGBWOHD-YTTGMZPUSA-N . PDC_01911 Tetrapeptide 53 - Camptothecin conjugate Investigative . 839.903 . C43H49N7O11 245.38 839.3490054 1.4493 61 6 13 16 "InChI=1S/C43H49N7O11/c1-5-43(58)30-19-33-37-27(23-50(33)39(55)29(30)24-60-40(43)56)17-26-18-28(12-13-31(26)49-37)59-15-9-14-44-34(51)20-46-38(54)32(16-25-10-7-6-8-11-25)48-36(53)22-45-35(52)21-47-41(57)61-42(2,3)4/h6-8,10-13,17-19,32,58H,5,9,14-16,20-24H2,1-4H3,(H,44,51)(H,45,52)(H,46,54)(H,47,57)(H,48,53)/t32-,43-/m0/s1" CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCNC(=O)CNC(=O)C(Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)ccc3nc2-1 ITAWBYGKPWTRNB-ZUHDFBLUSA-N . PDC_01912 Tetrapeptide 54 - Irofulven derivative conjugate Investigative . 730.969 . C38H58N4O8S 191 730.3975358 3.5885 51 6 8 18 "InChI=1S/C38H58N4O8S/c1-19(2)13-27(33(45)40-28(14-20(3)4)34(46)42-29(36(48)49)15-21(5)6)41-35(47)30(39-24(9)43)18-51-17-26-22(7)16-25-31(26)23(8)38(11-12-38)37(10,50)32(25)44/h16,19-21,27-30,50H,11-15,17-18H2,1-10H3,(H,39,43)(H,40,45)(H,41,47)(H,42,46)(H,48,49)/t27-,28-,29-,30-,37-/m0/s1" CC(=O)N[C@@H](CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O CC(=O)NC(CSCC1=C(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C21)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O MTIZCUWNLDBFAH-FKWXJTHWSA-N . PDC_01913 Tetrapeptide 55 - Irofulven derivative conjugate Investigative . 764.986 . C41H56N4O8S 191 764.3818858 3.7851 54 6 8 18 "InChI=1S/C41H56N4O8S/c1-22(2)16-30(36(48)43-31(17-23(3)4)37(49)45-32(39(51)52)19-27-12-10-9-11-13-27)44-38(50)33(42-26(7)46)21-54-20-29-24(5)18-28-34(29)25(6)41(14-15-41)40(8,53)35(28)47/h9-13,18,22-23,30-33,53H,14-17,19-21H2,1-8H3,(H,42,46)(H,43,48)(H,44,50)(H,45,49)(H,51,52)/t30-,31-,32-,33-,40-/m0/s1" CC(=O)N[C@@H](CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O CC(=O)NC(CSCC1=C(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C21)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O YEXCWPYAFVNJLQ-SIENXNJMSA-N . PDC_01914 Tetrapeptide 56 - Irofulven derivative conjugate Investigative . 708.878 . C37H48N4O8S 191 708.3192855 2.3704 50 6 8 16 "InChI=1S/C37H48N4O8S/c1-20(2)14-27(33(45)38-17-30(43)40-28(35(47)48)16-24-10-8-7-9-11-24)41-34(46)29(39-23(5)42)19-50-18-26-21(3)15-25-31(26)22(4)37(12-13-37)36(6,49)32(25)44/h7-11,15,20,27-29,49H,12-14,16-19H2,1-6H3,(H,38,45)(H,39,42)(H,40,43)(H,41,46)(H,47,48)/t27-,28-,29-,36-/m0/s1" CC(=O)N[C@@H](CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O CC(=O)NC(CSCC1=C(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C21)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O NNQAUEBHERWDAJ-DJWGBOQKSA-N . PDC_01915 Tetrapeptide 57 - Irofulven derivative conjugate Investigative . 708.878 . C37H48N4O8S 191 708.3192855 2.3704 50 6 8 16 "InChI=1S/C37H48N4O8S/c1-20(2)14-28(35(47)48)40-30(43)17-38-33(45)27(16-24-10-8-7-9-11-24)41-34(46)29(39-23(5)42)19-50-18-26-21(3)15-25-31(26)22(4)37(12-13-37)36(6,49)32(25)44/h7-11,15,20,27-29,49H,12-14,16-19H2,1-6H3,(H,38,45)(H,39,42)(H,40,43)(H,41,46)(H,47,48)/t27-,28-,29-,36-/m0/s1" CC(=O)N[C@@H](CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O CC(=O)NC(CSCC1=C(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C21)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)O XRDSSNHHEACVLW-DJWGBOQKSA-N . PDC_01916 Tripeptide 110 - 9-(Phenylamino)-4-acridinecarboxylic acid conjugate Investigative . 512.57 . C28H28N6O4 155.31 512.2172034 2.3561 38 5 6 9 "InChI=1S/C28H28N6O4/c1-16(26(29)36)32-27(37)17(2)31-23(35)15-30-28(38)21-13-8-12-20-24(33-18-9-4-3-5-10-18)19-11-6-7-14-22(19)34-25(20)21/h3-14,16-17H,15H2,1-2H3,(H2,29,36)(H,30,38)(H,31,35)(H,32,37)(H,33,34)/t16-,17-/m0/s1" C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(N)=O CC(NC(=O)C(C)NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(N)=O HUJLBIHBJOFBQA-IRXDYDNUSA-N . PDC_01917 Tripeptide 111 - 9-(Phenylamino)-4-acridinecarboxylic acid conjugate Investigative . 626.762 . C34H42N8O4 207.35 626.3329018 2.5743 46 7 8 17 "InChI=1S/C34H42N8O4/c35-19-8-6-17-27(32(37)44)42-34(46)28(18-7-9-20-36)40-29(43)21-38-33(45)25-15-10-14-24-30(39-22-11-2-1-3-12-22)23-13-4-5-16-26(23)41-31(24)25/h1-5,10-16,27-28H,6-9,17-21,35-36H2,(H2,37,44)(H,38,45)(H,39,41)(H,40,43)(H,42,46)/t27-,28-/m0/s1" NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(N)=O NCCCCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(N)=O UWDYNIJTERATHY-NSOVKSMOSA-N . PDC_01918 Tripeptide 112 - 9-(Phenylamino)-4-acridinecarboxylic acid conjugate Investigative . 613.679 . C31H35N9O5 237.44 613.2761152 0.57187 45 9 8 14 "InChI=1S/C31H35N9O5/c32-28(43)24(17-41)40-30(45)23(14-7-15-35-31(33)34)38-25(42)16-36-29(44)21-12-6-11-20-26(37-18-8-2-1-3-9-18)19-10-4-5-13-22(19)39-27(20)21/h1-6,8-13,23-24,41H,7,14-17H2,(H2,32,43)(H,36,44)(H,37,39)(H,38,42)(H,40,45)(H4,33,34,35)/t23-,24-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(=O)N[C@@H](CO)C(N)=O N=C(N)NCCCC(NC(=O)CNC(=O)c1cccc2c(Nc3ccccc3)c3ccccc3nc12)C(=O)NC(CO)C(N)=O BWKWXLSRJOGGQQ-ZEQRLZLVSA-N . PDC_01919 "Vasoactive intestinal peptide (VIP) fragment - 3H-Indolium, 5-carboxy-2-[7-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl]-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt conjugate" Investigative . 2058.593 . C97H150N21O22S3+ 718.76 2057.042095 1.99467 143 23 25 66 "InChI=1S/C97H149N21O22S3/c1-59(2)55-73(91(130)115-75(94(133)134)58-81(102)121)113-92(131)74(56-62-37-40-64(119)41-38-62)114-89(128)68(31-19-22-47-99)109-87(126)69(32-20-23-48-100)112-93(132)82(60(3)4)116-83(122)61(5)106-85(124)72(45-52-141-10)111-90(129)71(42-44-80(101)120)110-86(125)67(30-18-21-46-98)108-88(127)70(33-28-49-105-95(103)104)107-84(123)63-39-43-77-66(57-63)97(8,9)79(118(77)51-25-27-54-143(138,139)140)36-15-13-11-12-14-35-78-96(6,7)65-29-16-17-34-76(65)117(78)50-24-26-53-142(135,136)137/h11-17,29,34-41,43,57,59-61,67-75,82H,18-28,30-33,42,44-56,58,98-100H2,1-10H3,(H22-,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140)/p+1/t61-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-/m0/s1" CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc2c(c1)C(C)(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)O)c3ccccc3C1(C)C)=[N+]2CCCCS(=O)(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c1ccc2c(c1)C(C)(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)O)c3ccccc3C1(C)C)=[N+]2CCCCS(=O)(=O)O)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O)C(C)C FKWOVQUVUJWODY-CXAKRQLFSA-O . PDC_01920 "Model peptide 2 - 3H-Indolium, 5-carboxy-2-[7-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl]-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt conjugate" Investigative . 1179.534 . C60H88N7O13S2+ 297.79 1178.587604 7.0494 82 8 11 31 "InChI=1S/C60H87N7O13S2/c1-13-40(6)52(57(72)64-47(36-39(4)5)56(71)62-42(8)58(73)74)65-53(68)41(7)61-55(70)46(35-38(2)3)63-54(69)43-29-30-49-45(37-43)60(11,12)51(67(49)32-22-24-34-82(78,79)80)28-18-16-14-15-17-27-50-59(9,10)44-25-19-20-26-48(44)66(50)31-21-23-33-81(75,76)77/h14-20,25-30,37-42,46-47,52H,13,21-24,31-36H2,1-12H3,(H7-,61,62,63,64,65,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1/t40-,41-,42-,46-,47-,52-/m0/s1" CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)C(C)(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)O)c3ccccc3C1(C)C)=[N+]2CCCCS(=O)(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O CCC(C)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)c1ccc2c(c1)C(C)(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)O)c3ccccc3C1(C)C)=[N+]2CCCCS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O SPAWNGAOKCIBLA-BZLUGXERSA-O . PDC_01921 Lysosomally degradable peptide 1 - Tetraphenyl porphyrin (TPP) derivative conjugate 1 Investigative . 1998.365 . C112H128N18O17 474.87 1996.970485 13.1518 147 14 19 52 "InChI=1S/C112H128N18O17/c1-74(2)66-93(128-109(141)94(67-75-32-14-6-15-33-75)127-98(134)69-118-107(139)92(59-60-96(132)114-61-29-13-27-46-101(137)145-5)126-100(136)71-130(4)112(144)147-73-77-36-18-8-19-37-77)108(140)119-68-97(133)125-91(106(138)116-65-64-115-99(135)70-129(3)111(143)146-72-76-34-16-7-17-35-76)44-28-31-62-113-95(131)45-26-12-30-63-117-110(142)120-82-49-47-81(48-50-82)105-89-57-55-87(123-89)103(79-40-22-10-23-41-79)85-53-51-83(121-85)102(78-38-20-9-21-39-78)84-52-54-86(122-84)104(80-42-24-11-25-43-80)88-56-58-90(105)124-88/h6-11,14-25,32-43,47-58,74,91-94,123-124H,12-13,26-31,44-46,59-73H2,1-5H3,(H,113,131)(H,114,132)(H,115,135)(H,116,138)(H,118,139)(H,119,140)(H,125,133)(H,126,136)(H,127,134)(H,128,141)(H2,117,120,142)/t91-,92-,93-,94-/m0/s1" COC(=O)CCCCCNC(=O)CC[C@H](NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 COC(=O)CCCCCNC(=O)CCC(NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 AQIDFBWANCNJHO-PNYUUPONSA-N . PDC_01922 Lysosomally degradable peptide 2 - Tetraphenyl porphyrin (TPP) derivative conjugate Investigative . 1756.046 . C100H106N16O14 407.44 1754.807442 11.5803 130 12 16 41 "InChI=1S/C100H106N16O14/c1-65(2)56-83(97(125)105-58-87(119)102-54-55-103-90(122)61-115(3)99(127)129-63-67-28-14-6-15-29-67)114-98(126)84(57-66-26-12-5-13-27-66)113-89(121)60-106-96(124)82(112-91(123)62-116(4)100(128)130-64-68-30-16-7-17-31-68)51-52-86(118)101-53-25-11-24-38-85(117)104-59-88(120)107-73-41-39-72(40-42-73)95-80-49-47-78(110-80)93(70-34-20-9-21-35-70)76-45-43-74(108-76)92(69-32-18-8-19-33-69)75-44-46-77(109-75)94(71-36-22-10-23-37-71)79-48-50-81(95)111-79/h5-10,12-23,26-37,39-50,65,82-84,110-111H,11,24-25,38,51-64H2,1-4H3,(H,101,118)(H,102,119)(H,103,122)(H,104,117)(H,105,125)(H,106,124)(H,107,120)(H,112,123)(H,113,121)(H,114,126)/t82-,83-,84-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)NCCCCCC(=O)NCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)NCCCCCC(=O)NCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 KCKAEDVBJADFSS-WIRHYMITSA-N . PDC_01923 Lysosomally degradable peptide 1 - Tetraphenyl porphyrin (TPP) derivative conjugate 2 Investigative . 2059.619 . C109H119Cl3N18O17 474.87 2056.806617 13.3318 147 14 19 49 "InChI=1S/C109H119Cl3N18O17/c1-70(2)60-89(104(140)119-63-94(134)125-87(40-25-27-57-116-106(142)147-69-109(110,111)112)102(138)115-59-58-114-96(136)65-129(3)107(143)145-67-72-30-14-6-15-31-72)128-105(141)90(61-71-28-12-5-13-29-71)127-95(135)64-118-103(139)88(126-97(137)66-130(4)108(144)146-68-73-32-16-7-17-33-73)54-55-92(132)113-56-26-11-24-41-91(131)117-62-93(133)120-78-44-42-77(43-45-78)101-85-52-50-83(123-85)99(75-36-20-9-21-37-75)81-48-46-79(121-81)98(74-34-18-8-19-35-74)80-47-49-82(122-80)100(76-38-22-10-23-39-76)84-51-53-86(101)124-84/h5-10,12-23,28-39,42-53,70,87-90,123-124H,11,24-27,40-41,54-69H2,1-4H3,(H,113,132)(H,114,136)(H,115,138)(H,116,142)(H,117,131)(H,118,139)(H,119,140)(H,120,133)(H,125,134)(H,126,137)(H,127,135)(H,128,141)/t87-,88-,89-,90-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)NCCCCCC(=O)NCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)NCCCCCC(=O)NCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NC(CCCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 GMYKXJCQNACEQK-AFILQZQZSA-N . PDC_01924 Lysosomally degradable peptide 3 - Tetraphenyl porphyrin (TPP) derivative conjugate 3 Investigative . 1628.903 . C94H97N15O12 361.27 1627.744114 12.3606 121 11 14 35 "InChI=1S/C94H97N15O12/c1-61(2)53-79(107-91(116)80(54-62-25-11-5-12-26-62)106-81(110)55-98-84(113)58-109(4)94(119)121-60-64-29-15-7-16-30-64)90(115)99-56-82(111)105-78(89(114)96-52-51-95-83(112)57-108(3)93(118)120-59-63-27-13-6-14-28-63)37-23-24-50-97-92(117)100-69-40-38-68(39-41-69)88-76-48-46-74(103-76)86(66-33-19-9-20-34-66)72-44-42-70(101-72)85(65-31-17-8-18-32-65)71-43-45-73(102-71)87(67-35-21-10-22-36-67)75-47-49-77(88)104-75/h5-22,25-36,38-49,61,78-80,103-104H,23-24,37,50-60H2,1-4H3,(H,95,112)(H,96,114)(H,98,113)(H,99,115)(H,105,111)(H,106,110)(H,107,116)(H2,97,100,117)/t78-,79-,80-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NC(CCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 WENRXDPTWGKGHI-LTMQYJDMSA-N . PDC_01925 Lysosomally degradable peptide 4 - Tetraphenyl porphyrin (TPP) derivative conjugate 5 Investigative . 1628.903 . C94H97N15O12 361.27 1627.744114 12.3606 121 11 14 35 "InChI=1S/C94H97N15O12/c1-61(2)53-79(90(115)98-55-81(110)95-51-52-96-83(112)57-108(3)93(118)120-59-63-27-13-6-14-28-63)107-91(116)80(54-62-25-11-5-12-26-62)106-82(111)56-99-89(114)78(105-84(113)58-109(4)94(119)121-60-64-29-15-7-16-30-64)37-23-24-50-97-92(117)100-69-40-38-68(39-41-69)88-76-48-46-74(103-76)86(66-33-19-9-20-34-66)72-44-42-70(101-72)85(65-31-17-8-18-32-65)71-43-45-73(102-71)87(67-35-21-10-22-36-67)75-47-49-77(88)104-75/h5-22,25-36,38-49,61,78-80,103-104H,23-24,37,50-60H2,1-4H3,(H,95,110)(H,96,112)(H,98,115)(H,99,114)(H,105,113)(H,106,111)(H,107,116)(H2,97,100,117)/t78-,79-,80-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 LAQJKWQKFXZTJK-LTMQYJDMSA-N . PDC_01926 Lysosomally degradable peptide 3 - Tetraphenyl porphyrin (TPP) derivative conjugate 4 Investigative . 1742.063 . C100H108N16O13 390.37 1740.828178 13.0372 129 12 15 41 "InChI=1S/C100H108N16O13/c1-66(2)58-84(114-97(124)85(59-67-28-12-5-13-29-67)113-87(118)60-105-90(121)63-116(4)100(127)129-65-69-32-16-7-17-33-69)96(123)106-61-88(119)112-83(95(122)103-57-56-102-89(120)62-115(3)99(126)128-64-68-30-14-6-15-31-68)40-25-27-54-101-86(117)41-24-11-26-55-104-98(125)107-74-44-42-73(43-45-74)94-81-52-50-79(110-81)92(71-36-20-9-21-37-71)77-48-46-75(108-77)91(70-34-18-8-19-35-70)76-47-49-78(109-76)93(72-38-22-10-23-39-72)80-51-53-82(94)111-80/h5-10,12-23,28-39,42-53,66,83-85,110-111H,11,24-27,40-41,54-65H2,1-4H3,(H,101,117)(H,102,120)(H,103,122)(H,105,121)(H,106,123)(H,112,119)(H,113,118)(H,114,124)(H2,104,107,125)/t83-,84-,85-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NC(CCCCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 MGKSICZZRGHJMY-GBDQAQDBSA-N . PDC_01927 Lysosomally degradable peptide 4 - Tetraphenyl porphyrin (TPP) derivative conjugate 6 Investigative . 1742.063 . C100H108N16O13 390.37 1740.828178 13.0372 129 12 15 41 "InChI=1S/C100H108N16O13/c1-66(2)58-84(96(123)105-60-87(118)102-56-57-103-89(120)62-115(3)99(126)128-64-68-30-14-6-15-31-68)114-97(124)85(59-67-28-12-5-13-29-67)113-88(119)61-106-95(122)83(112-90(121)63-116(4)100(127)129-65-69-32-16-7-17-33-69)40-25-27-54-101-86(117)41-24-11-26-55-104-98(125)107-74-44-42-73(43-45-74)94-81-52-50-79(110-81)92(71-36-20-9-21-37-71)77-48-46-75(108-77)91(70-34-18-8-19-35-70)76-47-49-78(109-76)93(72-38-22-10-23-39-72)80-51-53-82(94)111-80/h5-10,12-23,28-39,42-53,66,83-85,110-111H,11,24-27,40-41,54-65H2,1-4H3,(H,101,117)(H,102,118)(H,103,120)(H,105,123)(H,106,122)(H,112,121)(H,113,119)(H,114,124)(H2,104,107,125)/t83-,84-,85-/m0/s1" CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1 UTCVSEZWUIRJOG-GBDQAQDBSA-N . PDC_01928 Tripeptide 113 - Tetraphenyl porphyrin (TPP) derivative conjugate Investigative . 1381.605 . C81H80N12O10 291.04 1380.612037 12.0895 103 8 12 29 "InChI=1S/C81H80N12O10/c1-92(80(100)102-52-54-21-9-3-10-22-54)50-73(97)83-47-48-84-79(99)69(91-74(98)51-93(2)81(101)103-53-55-23-11-4-12-24-55)44-45-71(95)82-46-20-8-19-31-70(94)85-49-72(96)86-60-34-32-59(33-35-60)78-67-42-40-65(89-67)76(57-27-15-6-16-28-57)63-38-36-61(87-63)75(56-25-13-5-14-26-56)62-37-39-64(88-62)77(58-29-17-7-18-30-58)66-41-43-68(78)90-66/h3-7,9-18,21-30,32-43,69,89-90H,8,19-20,31,44-53H2,1-2H3,(H,82,95)(H,83,97)(H,84,99)(H,85,94)(H,86,96)(H,91,98)/t69-/m0/s1" CN(CC(=O)NCCNC(=O)[C@H](CCC(=O)NCCCCCC(=O)NCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 CN(CC(=O)NCCNC(=O)C(CCC(=O)NCCCCCC(=O)NCC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 LDXVVPGKIHZULM-FTTSIFSKSA-N . PDC_01929 Tripeptide 114 - Tetraphenyl porphyrin (TPP) derivative conjugate Investigative . 1367.622 . C81H82N12O9 273.97 1366.632772 13.5464 102 8 11 29 "InChI=1S/C81H82N12O9/c1-92(80(99)101-53-55-23-9-3-10-24-55)51-72(95)83-49-50-84-78(97)70(91-73(96)52-93(2)81(100)102-54-56-25-11-4-12-26-56)33-20-22-47-82-71(94)34-19-8-21-48-85-79(98)86-61-37-35-60(36-38-61)77-68-45-43-66(89-68)75(58-29-15-6-16-30-58)64-41-39-62(87-64)74(57-27-13-5-14-28-57)63-40-42-65(88-63)76(59-31-17-7-18-32-59)67-44-46-69(77)90-67/h3-7,9-18,23-32,35-46,70,89-90H,8,19-22,33-34,47-54H2,1-2H3,(H,82,94)(H,83,95)(H,84,97)(H,91,96)(H2,85,86,98)/t70-/m0/s1" CN(CC(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 CN(CC(=O)NCCNC(=O)C(CCCCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 PTMJKVZHEYDXFE-YOCANWPGSA-N . PDC_01930 XHWSYKLRPG - Doxorubicin conjugate Investigative . 1945.12 . C95H121N19O26 690.59 1943.873015 -1.52583 140 22 29 47 "InChI=1S/C95H121N19O26/c1-48(2)35-61(87(129)107-60(19-13-31-101-94(97)98)93(135)114-34-14-20-66(114)92(134)103-44-71(96)118)108-85(127)58(106-88(130)62(36-50-24-26-53(116)27-25-50)109-91(133)65(45-115)112-89(131)63(37-51-42-102-57-17-6-5-15-54(51)57)110-90(132)64(38-52-43-99-47-104-52)111-86(128)59-28-29-73(120)105-59)18-7-8-30-100-72(119)22-12-23-74(121)138-46-70(117)95(136)40-56-77(69(41-95)140-75-39-67(80(122)49(3)139-75)113-32-9-10-33-113)84(126)79-78(82(56)124)81(123)55-16-11-21-68(137-4)76(55)83(79)125/h5-6,9,11,15-17,21,24-27,32,42-43,47-49,58-67,69,75,80,102,115-116,122,124,126,136H,7-8,10,12-14,18-20,22-23,28-31,33-41,44-46H2,1-4H3,(H2,96,118)(H,99,104)(H,100,119)(H,103,134)(H,105,120)(H,106,130)(H,107,129)(H,108,127)(H,109,133)(H,110,132)(H,111,128)(H,112,131)(H4,97,98,101)/t49-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,75-,80+,95-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C[C@@H]3O[C@H]1C[C@H](N2C=CCC2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCCC(=O)NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(N)=O)CC3OC1CC(N2C=CCC2)C(O)C(C)O1 OIUSKDFJNIKIQX-OACKXKLTSA-N . PDC_01931 GCMGAPC - Geranylgeraniol conjugate Investigative . 1194.723 . C60H103N7O11S3 247.51 1193.68777 9.397 81 6 14 42 "InChI=1S/C60H103N7O11S3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-33-53(70)81-42-48(64-52(69)40-62-59(76)78-60(7,8)9)55(72)65-47(35-37-79-11)54(71)61-39-51(68)63-46(6)57(74)67-36-27-32-50(67)56(73)66-49(58(75)77-10)41-80-38-34-45(5)31-26-30-44(4)29-25-28-43(2)3/h28,30,34,46-50H,12-27,29,31-33,35-42H2,1-11H3,(H,61,71)(H,62,76)(H,63,68)(H,64,69)(H,65,72)(H,66,73)/b44-30+,45-34+/t46-,47-,48-,49-,50-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(CCSC)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC MGNUSSITJJSXKA-MBEANKBRSA-N . PDC_01932 GCFGLPC - Geranylgeraniol conjugate Investigative . 1252.781 . C67H109N7O11S2 247.51 1251.762649 10.9128 87 6 13 43 "InChI=1S/C67H109N7O11S2/c1-12-13-14-15-16-17-18-19-20-21-22-23-27-38-60(77)87-47-55(71-59(76)45-69-66(83)85-67(8,9)10)62(79)72-53(43-52-35-25-24-26-36-52)61(78)68-44-58(75)70-54(42-49(4)5)64(81)74-40-30-37-57(74)63(80)73-56(65(82)84-11)46-86-41-39-51(7)34-29-33-50(6)32-28-31-48(2)3/h24-26,31,33,35-36,39,49,53-57H,12-23,27-30,32,34,37-38,40-47H2,1-11H3,(H,68,78)(H,69,83)(H,70,75)(H,71,76)(H,72,79)(H,73,80)/b50-33+,51-39+/t53-,54-,55-,56-,57-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC BILIFRPCUIOWMK-OWLIHVMNSA-N . PDC_01933 GCAGLPC - Geranylgeraniol conjugate Investigative . 1176.683 . C61H105N7O11S2 247.51 1175.731349 9.69 81 6 13 41 "InChI=1S/C61H105N7O11S2/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-34-54(71)81-42-49(66-53(70)40-63-60(77)79-61(9,10)11)56(73)64-47(8)55(72)62-39-52(69)65-48(38-44(4)5)58(75)68-36-28-33-51(68)57(74)67-50(59(76)78-12)41-80-37-35-46(7)32-27-31-45(6)30-26-29-43(2)3/h29,31,35,44,47-51H,13-28,30,32-34,36-42H2,1-12H3,(H,62,72)(H,63,77)(H,64,73)(H,65,69)(H,66,70)(H,67,74)/b45-31+,46-35+/t47-,48-,49-,50-,51-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC CKHUXRULJAWPAD-XVWBECTJSA-N . PDC_01934 GCFGLP - Palmitic acid conjugate 1 Investigative . 931.251 . C48H78N6O10S 229.41 930.5500137 6.1872 65 6 10 31 "InChI=1S/C48H78N6O10S/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-27-42(57)65-33-38(52-41(56)32-50-47(63)64-48(4,5)6)44(59)53-36(30-35-24-20-19-21-25-35)43(58)49-31-40(55)51-37(29-34(2)3)45(60)54-28-23-26-39(54)46(61)62/h19-21,24-25,34,36-39H,7-18,22-23,26-33H2,1-6H3,(H,49,58)(H,50,63)(H,51,55)(H,52,56)(H,53,59)(H,61,62)/t36-,37-,38-,39-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O KGRZUNCSKWUKMN-GTKRZRNESA-N . PDC_01936 GCFGLP - Palmitic acid conjugate Investigative . 971.316 . C51H82N6O10S 218.41 970.5813138 6.8318 68 5 11 33 "InChI=1S/C51H82N6O10S/c1-8-10-11-12-13-14-15-16-17-18-19-20-24-29-45(60)68-36-41(55-44(59)35-53-50(65)67-51(5,6)7)47(62)56-39(33-38-26-22-21-23-27-38)46(61)52-34-43(58)54-40(32-37(3)4)48(63)57-30-25-28-42(57)49(64)66-31-9-2/h9,21-23,26-27,37,39-42H,2,8,10-20,24-25,28-36H2,1,3-7H3,(H,52,61)(H,53,65)(H,54,58)(H,55,59)(H,56,62)/t39-,40-,41-,42-/m0/s1" C=CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C C=CCOC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C USRWEFAKQKXWDV-IWWWZYECSA-N . PDC_01937 GCAGLP - Palmitic acid conjugate Investigative . 895.218 . C45H78N6O10S 218.41 894.5500137 5.609 62 5 11 31 "InChI=1S/C45H78N6O10S/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-25-39(54)62-31-35(50-38(53)30-47-44(59)61-45(6,7)8)41(56)48-33(5)40(55)46-29-37(52)49-34(28-32(3)4)42(57)51-26-23-24-36(51)43(58)60-27-10-2/h10,32-36H,2,9,11-31H2,1,3-8H3,(H,46,55)(H,47,59)(H,48,56)(H,49,52)(H,50,53)/t33-,34-,35-,36-/m0/s1" C=CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C C=CCOC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C VFZGOYIJZFOUGD-ZYADHFCISA-N . PDC_01938 GCFGL - Palmitic acid conjugate 1 Investigative . 834.134 . C43H71N5O9S 209.1 833.4972499 6.1962 58 6 9 30 "InChI=1S/C43H71N5O9S/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-25-38(51)58-30-35(47-37(50)29-45-42(56)57-43(4,5)6)40(53)48-33(27-32-23-20-19-21-24-32)39(52)44-28-36(49)46-34(41(54)55)26-31(2)3/h19-21,23-24,31,33-35H,7-18,22,25-30H2,1-6H3,(H,44,52)(H,45,56)(H,46,49)(H,47,50)(H,48,53)(H,54,55)/t33-,34-,35-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)O BWKDZOPSWFWMCB-IMKBVMFZSA-N . PDC_01939 GCAGL - Palmitic acid conjugate 1 Investigative . 758.036 . C37H67N5O9S 209.1 757.4659497 4.9734 52 6 9 28 "InChI=1S/C37H67N5O9S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(45)52-25-29(42-31(44)24-39-36(50)51-37(5,6)7)34(47)40-27(4)33(46)38-23-30(43)41-28(35(48)49)22-26(2)3/h26-29H,8-25H2,1-7H3,(H,38,46)(H,39,50)(H,40,47)(H,41,43)(H,42,44)(H,48,49)/t27-,28-,29-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)O PPODDUAOZSKUBP-AWCRTANDSA-N . PDC_01940 GCMGA - Palmitic acid conjugate Investigative . 816.141 . C39H69N5O9S2 198.1 815.4536708 5.325 55 5 11 31 "InChI=1S/C39H69N5O9S2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-34(47)55-28-31(43-33(46)27-41-38(51)53-39(4,5)6)36(49)44-30(23-25-54-7)35(48)40-26-32(45)42-29(3)37(50)52-24-9-2/h9,29-31H,2,8,10-28H2,1,3-7H3,(H,40,48)(H,41,51)(H,42,45)(H,43,46)(H,44,49)/t29-,30-,31-/m0/s1" C=CCOC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C C=CCOC(=O)C(C)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C KVPIPWLAVUFTFN-CHQNGUEUSA-N . PDC_01941 GCFGL - Palmitic acid conjugate Investigative . 874.199 . C46H75N5O9S 198.1 873.52855 6.8408 61 5 10 32 "InChI=1S/C46H75N5O9S/c1-8-10-11-12-13-14-15-16-17-18-19-20-24-27-41(54)61-33-38(50-40(53)32-48-45(58)60-46(5,6)7)43(56)51-36(30-35-25-22-21-23-26-35)42(55)47-31-39(52)49-37(29-34(3)4)44(57)59-28-9-2/h9,21-23,25-26,34,36-38H,2,8,10-20,24,27-33H2,1,3-7H3,(H,47,55)(H,48,58)(H,49,52)(H,50,53)(H,51,56)/t36-,37-,38-/m0/s1" C=CCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C C=CCOC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C XZPMSQBWNSXSIU-QXUSSCGESA-N . PDC_01942 GCAGL - Palmitic acid conjugate Investigative . 798.101 . C40H71N5O9S 198.1 797.4972499 5.618 55 5 10 30 "InChI=1S/C40H71N5O9S/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-35(48)55-28-32(45-34(47)27-42-39(52)54-40(6,7)8)37(50)43-30(5)36(49)41-26-33(46)44-31(25-29(3)4)38(51)53-24-10-2/h10,29-32H,2,9,11-28H2,1,3-8H3,(H,41,49)(H,42,52)(H,43,50)(H,44,46)(H,45,47)/t30-,31-,32-/m0/s1" C=CCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C C=CCOC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C BEMDCPUESIINHD-CPCREDONSA-N . PDC_01943 GCMGLP - Palmitic acid conjugate 1 Investigative . 915.274 . C44H78N6O10S2 229.41 914.5220847 5.6976 62 6 11 32 "InChI=1S/C44H78N6O10S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-23-38(53)62-30-34(48-37(52)29-46-43(59)60-44(4,5)6)40(55)49-32(24-26-61-7)39(54)45-28-36(51)47-33(27-31(2)3)41(56)50-25-21-22-35(50)42(57)58/h31-35H,8-30H2,1-7H3,(H,45,54)(H,46,59)(H,47,51)(H,48,52)(H,49,55)(H,57,58)/t32-,33-,34-,35-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O SCBLPYPHDFWVFJ-BBACVFHCSA-N . PDC_01944 GCMGLP - Palmitic acid conjugate Investigative . 955.339 . C47H82N6O10S2 218.41 954.5533848 6.3422 65 5 12 34 "InChI=1S/C47H82N6O10S2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-25-41(56)65-33-37(51-40(55)32-49-46(61)63-47(5,6)7)43(58)52-35(26-29-64-8)42(57)48-31-39(54)50-36(30-34(3)4)44(59)53-27-23-24-38(53)45(60)62-28-10-2/h10,34-38H,2,9,11-33H2,1,3-8H3,(H,48,57)(H,49,61)(H,50,54)(H,51,55)(H,52,58)/t35-,36-,37-,38-/m0/s1" C=CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C C=CCOC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C SPNADPWXJBOJDM-ZQWQDMLBSA-N . PDC_01945 GCMGL - Palmitic acid conjugate 1 Investigative . 858.222 . C42H75N5O9S2 198.1 857.500621 6.3512 58 5 11 33 "InChI=1S/C42H75N5O9S2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-37(50)58-30-34(46-36(49)29-44-41(54)56-42(5,6)7)39(52)47-32(24-26-57-8)38(51)43-28-35(48)45-33(27-31(3)4)40(53)55-25-10-2/h10,31-34H,2,9,11-30H2,1,3-8H3,(H,43,51)(H,44,54)(H,45,48)(H,46,49)(H,47,52)/t32-,33-,34-/m0/s1" C=CCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C C=CCOC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)OC(C)(C)C OPUWPLMSMRHTCS-AFEGWXKPSA-N . PDC_01946 GCMGLPC - Geranylgeraniol conjugate Investigative . 1236.804 . C63H109N7O11S3 247.51 1235.73472 10.4232 84 6 14 44 "InChI=1S/C63H109N7O11S3/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-34-56(73)84-44-51(67-55(72)42-65-62(79)81-63(8,9)10)58(75)68-49(36-38-82-12)57(74)64-41-54(71)66-50(40-46(4)5)60(77)70-37-28-33-53(70)59(76)69-52(61(78)80-11)43-83-39-35-48(7)32-27-31-47(6)30-26-29-45(2)3/h29,31,35,46,49-53H,13-28,30,32-34,36-44H2,1-12H3,(H,64,74)(H,65,79)(H,66,71)(H,67,72)(H,68,75)(H,69,76)/b47-31+,48-35+/t49-,50-,51-,52-,53-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC OVRIJHNNHIPFKJ-AFBLVSNDSA-N . PDC_01947 GCMGL - Palmitic acid conjugate Investigative . 818.157 . C39H71N5O9S2 209.1 817.4693209 5.7066 55 6 10 31 "InChI=1S/C39H71N5O9S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(47)55-27-31(43-33(46)26-41-38(52)53-39(4,5)6)36(49)44-29(22-23-54-7)35(48)40-25-32(45)42-30(37(50)51)24-28(2)3/h28-31H,8-27H2,1-7H3,(H,40,48)(H,41,52)(H,42,45)(H,43,46)(H,44,49)(H,50,51)/t29-,30-,31-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC(C)C)C(=O)O VHUUKAJWCOHBSI-CHQNGUEUSA-N . PDC_01948 GGCPC - Palmitic acid conjugate Investigative . 1060.563 . C57H97N5O9S2 189.31 1059.672772 11.3809 73 4 11 38 "InChI=1S/C57H97N5O9S2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-35-52(65)73-42-47(60-51(64)40-58-50(63)39-59-56(69)71-57(7,8)9)54(67)62-37-27-34-49(62)53(66)61-48(55(68)70-10)41-72-38-36-46(6)33-26-32-45(5)31-25-30-44(4)29-24-28-43(2)3/h28,30,32,36,47-49H,11-27,29,31,33-35,37-42H2,1-10H3,(H,58,63)(H,59,69)(H,60,64)(H,61,66)/b44-30+,45-32+,46-36+/t47-,48-,49-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC WJXRKMDADHVRFM-MYCHIGMESA-N . PDC_01949 Tetrapeptide 58 - Palmitic acid conjugate Investigative . 670.914 . C33H58N4O8S 171.21 670.3975358 4.9288 46 4 8 23 "InChI=1S/C33H58N4O8S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(40)46-24-25(30(41)37-21-18-19-26(37)31(42)43)36-28(39)23-34-27(38)22-35-32(44)45-33(2,3)4/h25-26H,5-24H2,1-4H3,(H,34,38)(H,35,44)(H,36,39)(H,42,43)/t25-,26-/m0/s1" CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O CCCCCCCCCCCCCCCC(=O)SCC(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)O UUUQVPWGEROXHH-UIOOFZCWSA-N . PDC_01950 Tripeptide 115 - Palmitic acid conjugate Investigative . 613.862 . C31H55N3O7S 139.9 613.3760721 5.5824 42 3 8 24 "InChI=1S/C31H55N3O7S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-28(37)42-24-25(29(38)40-21-7-2)34-27(36)23-32-26(35)22-33-30(39)41-31(3,4)5/h7,25H,2,6,8-24H2,1,3-5H3,(H,32,35)(H,33,39)(H,34,36)/t25-/m0/s1" C=CCOC(=O)[C@H](CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C C=CCOC(=O)C(CSC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C UQJGUOOGWVMZTF-VWLOTQADSA-N . PDC_01951 DGDXG - Methyl 3-(aminocarbonyl)-5-nitrobenzoate conjugate Investigative . 604.661 . C28H40N6O9 224.12 604.2856769 -0.8222 43 6 10 4 "InChI=1S/C28H40N6O9/c1-27(2,3)42-22(37)10-18-25(40)30-12-15-7-16(9-17(29)8-15)24(39)31-13-20(35)34-19(11-23(38)43-28(4,5)6)26(41)32-14-21(36)33-18/h7-9,18-19H,10-14,29H2,1-6H3,(H,30,40)(H,31,39)(H,32,41)(H,33,36)(H,34,35)/t18-,19-/m0/s1" CC(C)(C)OC(=O)C[C@@H]1NC(=O)CNC(=O)c2cc(N)cc(c2)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC1=O CC(C)(C)OC(=O)CC1NC(=O)CNC(=O)c2cc(N)cc(c2)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC1=O MXVGIPHKXBMWPU-OALUTQOASA-N . PDC_01952 "DGEXG - 25,26,27,28-tetrabutoxy-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetracarboxylic acid conjugate 1" Investigative . 3171.548 . C160H208N24O44 945.72 3169.477626 7.724 228 24 44 40 "InChI=1S/C160H208N24O44/c1-29-33-37-217-133-89-49-91-55-102(142(206)174-106-46-86-42-98(62-106)138(202)166-78-118(186)182-114(70-130(198)226-158(20,21)22)150(214)170-82-122(190)178-110(146(210)162-74-86)66-126(194)222-154(8,9)10)57-93(134(91)218-38-34-30-2)51-95-59-104(144(208)176-108-48-88-44-100(64-108)140(204)168-80-120(188)184-116(72-132(200)228-160(26,27)28)152(216)172-84-124(192)180-112(148(212)164-76-88)68-128(196)224-156(14,15)16)60-96(136(95)220-40-36-32-4)52-94-58-103(143(207)175-107-47-87-43-99(63-107)139(203)167-79-119(187)183-115(71-131(199)227-159(23,24)25)151(215)171-83-123(191)179-111(147(211)163-75-87)67-127(195)223-155(11,12)13)56-92(135(94)219-39-35-31-3)50-90(133)54-101(53-89)141(205)173-105-45-85-41-97(61-105)137(201)165-77-117(185)181-113(69-129(197)225-157(17,18)19)149(213)169-81-121(189)177-109(145(209)161-73-85)65-125(193)221-153(5,6)7/h41-48,53-64,109-116H,29-40,49-52,65-84H2,1-28H3,(H,161,209)(H,162,210)(H,163,211)(H,164,212)(H,165,201)(H,166,202)(H,167,203)(H,168,204)(H,169,213)(H,170,214)(H,171,215)(H,172,216)(H,173,205)(H,174,206)(H,175,207)(H,176,208)(H,177,189)(H,178,190)(H,179,191)(H,180,192)(H,181,185)(H,182,186)(H,183,187)(H,184,188)/t109-,110-,111-,112-,113-,114-,115-,116-/m0/s1" CCCCOc1c2cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NC4)cc1Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NC4)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NC4)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NC4)cc(c1OCCCC)C2 CCCCOc1c2cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC4)cc1Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC4)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC4)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC4)cc(c1OCCCC)C2 ONNTZZSBZBSSDQ-JXLIPFAKSA-N . PDC_01953 DGEXG - Methyl 3-(aminocarbonyl)-5-nitrobenzoate conjugate Investigative . 522.427 . C20H22N6O11 263.24 522.1346555 -3.0104 37 7 9 5 "InChI=1S/C20H22N6O11/c27-14-7-22-18(33)10-1-9(2-11(3-10)26(36)37)6-21-19(34)12(4-16(29)30)24-15(28)8-23-20(35)13(25-14)5-17(31)32/h1-3,12-13H,4-8H2,(H,21,34)(H,22,33)(H,23,35)(H,24,28)(H,25,27)(H,29,30)(H,31,32)/t12-,13-/m0/s1" O=C(O)C[C@@H]1NC(=O)CNC(=O)c2cc(cc([N+](=O)[O-])c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O O=C(O)CC1NC(=O)CNC(=O)c2cc(cc([N+](=O)[O-])c2)CNC(=O)C(CC(=O)O)NC(=O)CNC1=O PBMDQPZGDTXWMZ-STQMWFEESA-N . PDC_01954 "DGEXG - 25,26,27,28-tetrabutoxy-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetracarboxylic acid conjugate 2" Investigative . 2722.684 . C128H144N24O44 1033.72 2720.976824 -2.3328 196 32 36 40 "InChI=1S/C128H144N24O44/c1-5-9-13-193-109-65-25-67-31-78(118(182)142-82-22-62-18-74(38-82)114(178)134-54-94(154)150-90(46-106(171)172)126(190)138-58-98(158)146-86(42-102(163)164)122(186)130-50-62)33-69(110(67)194-14-10-6-2)27-71-35-80(120(184)144-84-24-64-20-76(40-84)116(180)136-56-96(156)152-92(48-108(175)176)128(192)140-60-100(160)148-88(44-104(167)168)124(188)132-52-64)36-72(112(71)196-16-12-8-4)28-70-34-79(119(183)143-83-23-63-19-75(39-83)115(179)135-55-95(155)151-91(47-107(173)174)127(191)139-59-99(159)147-87(43-103(165)166)123(187)131-51-63)32-68(111(70)195-15-11-7-3)26-66(109)30-77(29-65)117(181)141-81-21-61-17-73(37-81)113(177)133-53-93(153)149-89(45-105(169)170)125(189)137-57-97(157)145-85(41-101(161)162)121(185)129-49-61/h17-24,29-40,85-92H,5-16,25-28,41-60H2,1-4H3,(H,129,185)(H,130,186)(H,131,187)(H,132,188)(H,133,177)(H,134,178)(H,135,179)(H,136,180)(H,137,189)(H,138,190)(H,139,191)(H,140,192)(H,141,181)(H,142,182)(H,143,183)(H,144,184)(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,153)(H,150,154)(H,151,155)(H,152,156)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/t85-,86-,87-,88-,89-,90-,91-,92-/m0/s1" CCCCOc1c2cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC4)cc1Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC4)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC4)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC4)cc(c1OCCCC)C2 CCCCOc1c2cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC4)cc1Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC4)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC4)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc4cc(c3)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC4)cc(c1OCCCC)C2 SRAUOARNDQDFIZ-UFIXMAKISA-N . PDC_01955 Tripeptide 116 - 4-Carboxybenzenesulfonamide conjugate Investigative . 402.385 . C14H18N4O8S 204.99 402.0845345 -3.2583 27 6 7 9 "InChI=1S/C14H18N4O8S/c15-27(25,26)9-3-1-8(2-4-9)13(22)17-5-11(20)16-6-12(21)18-10(7-19)14(23)24/h1-4,10,19H,5-7H2,(H,16,20)(H,17,22)(H,18,21)(H,23,24)(H2,15,25,26)/t10-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)O)cc1 AYSGQIAHAWESQC-JTQLQIEISA-N . PDC_01956 Tetrapeptide 59 - 4-Carboxybenzenesulfonamide conjugate 1 Investigative . 569.596 . C26H27N5O8S 213.86 569.1580338 -0.7385 40 6 7 12 "InChI=1S/C26H27N5O8S/c27-40(38,39)20-9-7-18(8-10-20)25(35)30-14-23(33)28-13-22(32)29-15-24(34)31-21(26(36)37)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,21H,12-15H2,(H,28,33)(H,29,32)(H,30,35)(H,31,34)(H,36,37)(H2,27,38,39)/t21-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)cc1 YDHRNGYLGUZGKL-NRFANRHFSA-N . PDC_01957 Tetrapeptide 60 - 4-Carboxybenzenesulfonamide conjugate 1 Investigative . 553.981 . C22H24ClN5O8S 213.86 553.1034114 -1.2383 37 6 7 12 "InChI=1S/C22H24ClN5O8S/c23-15-5-1-13(2-6-15)9-17(22(33)34)28-20(31)12-26-18(29)10-25-19(30)11-27-21(32)14-3-7-16(8-4-14)37(24,35)36/h1-8,17H,9-12H2,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H,33,34)(H2,24,35,36)/t17-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1 PEXYVORXTPKCDQ-KRWDZBQOSA-N . PDC_01958 Tetrapeptide 60 - 4-Carboxybenzenesulfonamide conjugate 2 Investigative . 537.526 . C22H24FN5O8S 213.86 537.1329619 -1.7526 37 6 7 12 "InChI=1S/C22H24FN5O8S/c23-15-5-1-13(2-6-15)9-17(22(33)34)28-20(31)12-26-18(29)10-25-19(30)11-27-21(32)14-3-7-16(8-4-14)37(24,35)36/h1-8,17H,9-12H2,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H,33,34)(H2,24,35,36)/t17-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1 CKAHAJPSUBHIGD-KRWDZBQOSA-N . PDC_01959 Tetrapeptide 60 - 4-Carboxybenzenesulfonamide conjugate 3 Investigative . 564.533 . C22H24N6O10S 257 564.127462 -1.9835 39 6 9 13 "InChI=1S/C22H24N6O10S/c23-39(37,38)16-7-3-14(4-8-16)21(32)26-11-19(30)24-10-18(29)25-12-20(31)27-17(22(33)34)9-13-1-5-15(6-2-13)28(35)36/h1-8,17H,9-12H2,(H,24,30)(H,25,29)(H,26,32)(H,27,31)(H,33,34)(H2,23,37,38)/t17-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1 PZVAJSJPFWXCKT-KRWDZBQOSA-N . PDC_01960 Tetrapeptide 61 - 4-Carboxybenzenesulfonamide conjugate Investigative . 549.562 . C23H27N5O9S 223.09 549.1529484 -1.8831 38 6 8 13 "InChI=1S/C23H27N5O9S/c1-37-16-6-2-14(3-7-16)10-18(23(33)34)28-21(31)13-26-19(29)11-25-20(30)12-27-22(32)15-4-8-17(9-5-15)38(24,35)36/h2-9,18H,10-13H2,1H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H,33,34)(H2,24,35,36)/t18-/m0/s1" COc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1 COc1ccc(CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1 YWNQESRTUFHQOF-SFHVURJKSA-N . PDC_01961 Tetrapeptide 62 - 4-Carboxybenzenesulfonamide conjugate Investigative . 485.519 . C19H27N5O8S 213.86 485.1580338 -1.9442 33 6 7 13 "InChI=1S/C19H27N5O8S/c1-2-3-4-14(19(29)30)24-17(27)11-22-15(25)9-21-16(26)10-23-18(28)12-5-7-13(8-6-12)33(20,31)32/h5-8,14H,2-4,9-11H2,1H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H,29,30)(H2,20,31,32)/t14-/m0/s1" CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O FDSLQEJWWLSOPO-AWEZNQCLSA-N . PDC_01962 Tetrapeptide 63 - 4-Carboxybenzenesulfonamide conjugate Investigative . 485.519 . C19H27N5O8S 213.86 485.1580338 -2.0883 33 6 7 12 "InChI=1S/C19H27N5O8S/c1-11(2)7-14(19(29)30)24-17(27)10-22-15(25)8-21-16(26)9-23-18(28)12-3-5-13(6-4-12)33(20,31)32/h3-6,11,14H,7-10H2,1-2H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H,29,30)(H2,20,31,32)/t14-/m0/s1" CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(C)CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O UASNDIWBZJREDW-AWEZNQCLSA-N . PDC_01963 Tetrapeptide 64 - 4-Carboxybenzenesulfonamide conjugate Investigative . 485.519 . C19H27N5O8S 213.86 485.1580338 -2.0883 33 6 7 12 "InChI=1S/C19H27N5O8S/c1-3-11(2)17(19(29)30)24-16(27)10-22-14(25)8-21-15(26)9-23-18(28)12-4-6-13(7-5-12)33(20,31)32/h4-7,11,17H,3,8-10H2,1-2H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H,29,30)(H2,20,31,32)/t11-,17-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CCC(C)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O FFNYZTPBVGQCJA-GTNSWQLSSA-N . PDC_01964 Tetrapeptide 65 - 4-Carboxybenzenesulfonamide conjugate Investigative . 503.559 . C18H25N5O8S2 213.86 503.1144548 -2.3813 33 6 8 13 "InChI=1S/C18H25N5O8S2/c1-32-7-6-13(18(28)29)23-16(26)10-21-14(24)8-20-15(25)9-22-17(27)11-2-4-12(5-3-11)33(19,30)31/h2-5,13H,6-10H2,1H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)(H,28,29)(H2,19,30,31)/t13-/m0/s1" CSCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CSCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O DXONCZREXSXETL-ZDUSSCGKSA-N . PDC_01965 Tetrapeptide 66 - 4-Carboxybenzenesulfonamide conjugate 5 Investigative . 485.519 . C19H27N5O8S 213.86 485.1580338 -2.0883 33 6 7 10 "InChI=1S/C19H27N5O8S/c1-19(2,3)16(18(29)30)24-15(27)10-22-13(25)8-21-14(26)9-23-17(28)11-4-6-12(7-5-11)33(20,31)32/h4-7,16H,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H,29,30)(H2,20,31,32)/t16-/m1/s1" CC(C)(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(C)(C)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O JJZXCKNADSFVHS-MRXNPFEDSA-N . PDC_01966 Tetrapeptide 66 - 4-Carboxybenzenesulfonamide conjugate 6 Investigative . 471.492 . C18H25N5O8S 213.86 471.1423838 -2.4784 32 6 7 11 "InChI=1S/C18H25N5O8S/c1-10(2)16(18(28)29)23-15(26)9-21-13(24)7-20-14(25)8-22-17(27)11-3-5-12(6-4-11)32(19,30)31/h3-6,10,16H,7-9H2,1-2H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)(H,28,29)(H2,19,30,31)/t16-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(C)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O UDSXLACJKUCCHB-INIZCTEOSA-N . PDC_01967 Tetrapeptide 67 - 4-Carboxybenzenesulfonamide conjugate Investigative . 469.476 . C18H23N5O8S 205.07 469.1267337 -2.6282 32 5 7 9 "InChI=1S/C18H23N5O8S/c19-32(30,31)12-5-3-11(4-6-12)17(27)22-9-15(25)20-8-14(24)21-10-16(26)23-7-1-2-13(23)18(28)29/h3-6,13H,1-2,7-10H2,(H,20,25)(H,21,24)(H,22,27)(H,28,29)(H2,19,30,31)/t13-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)O)cc1 PDKJQGAUBCHXKG-ZDUSSCGKSA-N . PDC_01968 Tetrapeptide 68 - 4-Carboxybenzenesulfonamide conjugate Investigative . 528.548 . C19H28N8O8S 275.76 528.1750809 -3.87113 36 9 8 14 "InChI=1S/C19H28N8O8S/c20-19(21)23-7-1-2-13(18(32)33)27-16(30)10-25-14(28)8-24-15(29)9-26-17(31)11-3-5-12(6-4-11)36(22,34)35/h3-6,13H,1-2,7-10H2,(H,24,29)(H,25,28)(H,26,31)(H,27,30)(H,32,33)(H4,20,21,23)(H2,22,34,35)/t13-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O N=C(N)NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O GIZDXEMFHSLFAJ-ZDUSSCGKSA-N . PDC_01969 Tetrapeptide 60 - 4-Carboxybenzenesulfonamide conjugate 4 Investigative . 534.551 . C22H26N6O8S 239.88 534.1532828 -2.3095 37 7 8 12 "InChI=1S/C22H26N6O8S/c23-15-5-1-13(2-6-15)9-17(22(33)34)28-20(31)12-26-18(29)10-25-19(30)11-27-21(32)14-3-7-16(8-4-14)37(24,35)36/h1-8,17H,9-12,23H2,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H,33,34)(H2,24,35,36)/t17-/m0/s1" Nc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1 Nc1ccc(CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1 VTJOZQNEBCZEMS-KRWDZBQOSA-N . PDC_01970 Tetrapeptide 59 - 4-Carboxybenzenesulfonamide conjugate 2 Investigative . 443.438 . C16H21N5O8S 213.86 443.1110836 -3.1145 30 6 7 10 "InChI=1S/C16H21N5O8S/c1-9(16(26)27)21-14(24)8-19-12(22)6-18-13(23)7-20-15(25)10-2-4-11(5-3-10)30(17,28)29/h2-5,9H,6-8H2,1H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27)(H2,17,28,29)/t9-/m0/s1" C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O RGAQFXQRGYEXKA-VIFPVBQESA-N . PDC_01971 Tetrapeptide 69 - 4-Carboxybenzenesulfonamide conjugate Investigative . 473.464 . C17H23N5O9S 234.09 473.1216483 -3.7536 32 7 8 11 "InChI=1S/C17H23N5O9S/c1-9(23)15(17(28)29)22-14(26)8-20-12(24)6-19-13(25)7-21-16(27)10-2-4-11(5-3-10)32(18,30)31/h2-5,9,15,23H,6-8H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)(H,28,29)(H2,18,30,31)/t9-,15+/m1/s1" C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O GEIKPXQNWOWHFG-PSLIRLAXSA-N . PDC_01972 Tetrapeptide 70 - 4-Carboxybenzenesulfonamide conjugate Investigative . 459.437 . C16H21N5O9S 234.09 459.1059983 -4.1421 31 7 8 11 "InChI=1S/C16H21N5O9S/c17-31(29,30)10-3-1-9(2-4-10)15(26)20-6-13(24)18-5-12(23)19-7-14(25)21-11(8-22)16(27)28/h1-4,11,22H,5-8H2,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,27,28)(H2,17,29,30)/t11-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CO)C(=O)O)cc1 RLBAQJYWRWPYRE-NSHDSACASA-N . PDC_01973 Tetrapeptide 71 - 4-Carboxybenzenesulfonamide conjugate Investigative . 500.49 . C18H24N6O9S 256.95 500.1325473 -3.8689 34 7 8 13 "InChI=1S/C18H24N6O9S/c19-13(25)6-5-12(18(30)31)24-16(28)9-22-14(26)7-21-15(27)8-23-17(29)10-1-3-11(4-2-10)34(20,32)33/h1-4,12H,5-9H2,(H2,19,25)(H,21,27)(H,22,26)(H,23,29)(H,24,28)(H,30,31)(H2,20,32,33)/t12-/m0/s1" NC(=O)CC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O NC(=O)CCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O TUAFFKJHCMDVLW-LBPRGKRZSA-N . PDC_01974 Tetrapeptide 72 - 4-Carboxybenzenesulfonamide conjugate Investigative . 486.463 . C17H22N6O9S 256.95 486.1168973 -4.259 33 7 8 12 "InChI=1S/C17H22N6O9S/c18-12(24)5-11(17(29)30)23-15(27)8-21-13(25)6-20-14(26)7-22-16(28)9-1-3-10(4-2-9)33(19,31)32/h1-4,11H,5-8H2,(H2,18,24)(H,20,26)(H,21,25)(H,22,28)(H,23,27)(H,29,30)(H2,19,31,32)/t11-/m0/s1" NC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O NC(=O)CC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O OICJOVTUOUIYLX-NSHDSACASA-N . PDC_01975 Tetrapeptide 73 - 4-Carboxybenzenesulfonamide conjugate Investigative . 501.474 . C18H23N5O10S 251.16 501.1165629 -3.2696 34 7 8 13 "InChI=1S/C18H23N5O10S/c19-34(32,33)11-3-1-10(2-4-11)17(29)22-8-14(25)20-7-13(24)21-9-15(26)23-12(18(30)31)5-6-16(27)28/h1-4,12H,5-9H2,(H,20,25)(H,21,24)(H,22,29)(H,23,26)(H,27,28)(H,30,31)(H2,19,32,33)/t12-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)cc1 PQMDXUZJGHYQCV-LBPRGKRZSA-N . PDC_01976 Tetrapeptide 74 - 4-Carboxybenzenesulfonamide conjugate Investigative . 487.447 . C17H21N5O10S 251.16 487.1009129 -3.6597 33 7 8 12 "InChI=1S/C17H21N5O10S/c18-33(31,32)10-3-1-9(2-4-10)16(28)21-7-13(24)19-6-12(23)20-8-14(25)22-11(17(29)30)5-15(26)27/h1-4,11H,5-8H2,(H,19,24)(H,20,23)(H,21,28)(H,22,25)(H,26,27)(H,29,30)(H2,18,31,32)/t11-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)O)cc1 RCVGJGQUNGDRRJ-NSHDSACASA-N . PDC_01977 Tripeptide 117 - 4-Carboxybenzenesulfonamide conjugate 1 Investigative . 512.544 . C24H24N4O7S 184.76 512.1365701 0.1453 36 5 6 10 "InChI=1S/C24H24N4O7S/c25-36(34,35)19-9-7-17(8-10-19)23(31)27-13-21(29)26-14-22(30)28-20(24(32)33)12-15-5-6-16-3-1-2-4-18(16)11-15/h1-11,20H,12-14H2,(H,26,29)(H,27,31)(H,28,30)(H,32,33)(H2,25,34,35)/t20-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)cc1 LVSPYTCBNXAPTH-FQEVSTJZSA-N . PDC_01978 Tripeptide 118 - 4-Carboxybenzenesulfonamide conjugate 1 Investigative . 496.929 . C20H21ClN4O7S 184.76 496.0819477 -0.3545 33 5 6 10 "InChI=1S/C20H21ClN4O7S/c21-14-5-1-12(2-6-14)9-16(20(29)30)25-18(27)11-23-17(26)10-24-19(28)13-3-7-15(8-4-13)33(22,31)32/h1-8,16H,9-11H2,(H,23,26)(H,24,28)(H,25,27)(H,29,30)(H2,22,31,32)/t16-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1 HTDSXHKTRHYFMS-INIZCTEOSA-N . PDC_01979 Tripeptide 118 - 4-Carboxybenzenesulfonamide conjugate 2 Investigative . 480.474 . C20H21FN4O7S 184.76 480.1114982 -0.8688 33 5 6 10 "InChI=1S/C20H21FN4O7S/c21-14-5-1-12(2-6-14)9-16(20(29)30)25-18(27)11-23-17(26)10-24-19(28)13-3-7-15(8-4-13)33(22,31)32/h1-8,16H,9-11H2,(H,23,26)(H,24,28)(H,25,27)(H,29,30)(H2,22,31,32)/t16-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1 YYESFFIUUJFYIX-INIZCTEOSA-N . PDC_01980 Tripeptide 118 - 4-Carboxybenzenesulfonamide conjugate 3 Investigative . 507.481 . C20H21N5O9S 227.9 507.1059983 -1.0997 35 5 8 11 "InChI=1S/C20H21N5O9S/c21-35(33,34)15-7-3-13(4-8-15)19(28)23-10-17(26)22-11-18(27)24-16(20(29)30)9-12-1-5-14(6-2-12)25(31)32/h1-8,16H,9-11H2,(H,22,26)(H,23,28)(H,24,27)(H,29,30)(H2,21,33,34)/t16-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1 QVIXUSPDCAVMQV-INIZCTEOSA-N . PDC_01981 Tripeptide 119 - 4-Carboxybenzenesulfonamide conjugate Investigative . 492.51 . C21H24N4O8S 193.99 492.1314847 -0.9993 34 5 7 11 "InChI=1S/C21H24N4O8S/c1-33-15-6-2-13(3-7-15)10-17(21(29)30)25-19(27)12-23-18(26)11-24-20(28)14-4-8-16(9-5-14)34(22,31)32/h2-9,17H,10-12H2,1H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)(H2,22,31,32)/t17-/m0/s1" COc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1 COc1ccc(CC(NC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1 UYHRAFOSAFTLGY-KRWDZBQOSA-N . PDC_01982 Tripeptide 118 - 4-Carboxybenzenesulfonamide conjugate 4 Investigative . 462.484 . C20H22N4O7S 184.76 462.12092 -1.0079 32 5 6 10 "InChI=1S/C20H22N4O7S/c21-32(30,31)15-8-6-14(7-9-15)19(27)23-11-17(25)22-12-18(26)24-16(20(28)29)10-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,22,25)(H,23,27)(H,24,26)(H,28,29)(H2,21,30,31)/t16-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)O)cc1 FHOZBYUNMRNVLS-INIZCTEOSA-N . PDC_01983 Tripeptide 117 - 4-Carboxybenzenesulfonamide conjugate 2 Investigative . 428.467 . C17H24N4O7S 184.76 428.1365701 -1.0604 29 5 6 11 "InChI=1S/C17H24N4O7S/c1-2-3-4-13(17(25)26)21-15(23)10-19-14(22)9-20-16(24)11-5-7-12(8-6-11)29(18,27)28/h5-8,13H,2-4,9-10H2,1H3,(H,19,22)(H,20,24)(H,21,23)(H,25,26)(H2,18,27,28)/t13-/m0/s1" CCCC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CCCCC(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O DQYUKJWLDWVZHA-ZDUSSCGKSA-N . PDC_01984 Tripeptide 120 - 4-Carboxybenzenesulfonamide conjugate Investigative . 428.467 . C17H24N4O7S 184.76 428.1365701 -1.2045 29 5 6 10 "InChI=1S/C17H24N4O7S/c1-10(2)7-13(17(25)26)21-15(23)9-19-14(22)8-20-16(24)11-3-5-12(6-4-11)29(18,27)28/h3-6,10,13H,7-9H2,1-2H3,(H,19,22)(H,20,24)(H,21,23)(H,25,26)(H2,18,27,28)/t13-/m0/s1" CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(C)CC(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O YHTKCPMSNMQTIG-ZDUSSCGKSA-N . PDC_01985 Tripeptide 121 - 4-Carboxybenzenesulfonamide conjugate Investigative . 428.467 . C17H24N4O7S 184.76 428.1365701 -1.2045 29 5 6 10 "InChI=1S/C17H24N4O7S/c1-3-10(2)15(17(25)26)21-14(23)9-19-13(22)8-20-16(24)11-4-6-12(7-5-11)29(18,27)28/h4-7,10,15H,3,8-9H2,1-2H3,(H,19,22)(H,20,24)(H,21,23)(H,25,26)(H2,18,27,28)/t10-,15-/m0/s1" CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CCC(C)C(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O KVNCCKZYIQXFGL-BONVTDFDSA-N . PDC_01986 Tripeptide 122 - 4-Carboxybenzenesulfonamide conjugate Investigative . 446.507 . C16H22N4O7S2 184.76 446.092991 -1.4975 29 5 7 11 "InChI=1S/C16H22N4O7S2/c1-28-7-6-12(16(24)25)20-14(22)9-18-13(21)8-19-15(23)10-2-4-11(5-3-10)29(17,26)27/h2-5,12H,6-9H2,1H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)(H2,17,26,27)/t12-/m0/s1" CSCC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CSCCC(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O FEFBBCLPXVYAPE-LBPRGKRZSA-N . PDC_01987 Tripeptide 117 - 4-Carboxybenzenesulfonamide conjugate 3 Investigative . 428.467 . C17H24N4O7S 184.76 428.1365701 -1.2045 29 5 6 8 "InChI=1S/C17H24N4O7S/c1-17(2,3)14(16(25)26)21-13(23)9-19-12(22)8-20-15(24)10-4-6-11(7-5-10)29(18,27)28/h4-7,14H,8-9H2,1-3H3,(H,19,22)(H,20,24)(H,21,23)(H,25,26)(H2,18,27,28)/t14-/m1/s1" CC(C)(C)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(C)(C)C(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O NIHHRAHNHMRUJO-CQSZACIVSA-N . PDC_01988 Tripeptide 123 - 4-Carboxybenzenesulfonamide conjugate Investigative . 414.44 . C16H22N4O7S 184.76 414.12092 -1.5946 28 5 6 9 "InChI=1S/C16H22N4O7S/c1-9(2)14(16(24)25)20-13(22)8-18-12(21)7-19-15(23)10-3-5-11(6-4-10)28(17,26)27/h3-6,9,14H,7-8H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)(H,24,25)(H2,17,26,27)/t14-/m0/s1" CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(C)C(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O ZDXKZIJDPSJMLR-AWEZNQCLSA-N . PDC_01989 Tripeptide 124 - 4-Carboxybenzenesulfonamide conjugate Investigative . 412.424 . C16H20N4O7S 175.97 412.10527 -1.7444 28 4 6 7 "InChI=1S/C16H20N4O7S/c17-28(26,27)11-5-3-10(4-6-11)15(23)19-8-13(21)18-9-14(22)20-7-1-2-12(20)16(24)25/h3-6,12H,1-2,7-9H2,(H,18,21)(H,19,23)(H,24,25)(H2,17,26,27)/t12-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)O)cc1 GJFLDWMQUYYZHH-LBPRGKRZSA-N . PDC_01990 Tripeptide 125 - 4-Carboxybenzenesulfonamide conjugate Investigative . 471.496 . C17H25N7O7S 246.66 471.1536171 -2.98733 32 8 7 12 "InChI=1S/C17H25N7O7S/c18-17(19)21-7-1-2-12(16(28)29)24-14(26)9-22-13(25)8-23-15(27)10-3-5-11(6-4-10)32(20,30)31/h3-6,12H,1-2,7-9H2,(H,22,25)(H,23,27)(H,24,26)(H,28,29)(H4,18,19,21)(H2,20,30,31)/t12-/m0/s1" N=C(N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O N=C(N)NCCCC(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O TUJWMXQEISUVJO-LBPRGKRZSA-N . PDC_01991 Tripeptide 118 - 4-Carboxybenzenesulfonamide conjugate 5 Investigative . 477.499 . C20H23N5O7S 210.78 477.1318191 -1.4257 33 6 7 10 "InChI=1S/C20H23N5O7S/c21-14-5-1-12(2-6-14)9-16(20(29)30)25-18(27)11-23-17(26)10-24-19(28)13-3-7-15(8-4-13)33(22,31)32/h1-8,16H,9-11,21H2,(H,23,26)(H,24,28)(H,25,27)(H,29,30)(H2,22,31,32)/t16-/m0/s1" Nc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1 Nc1ccc(CC(NC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1 OKXPPAQBIGLBLF-INIZCTEOSA-N . PDC_01992 Tripeptide 126 - 4-Carboxybenzenesulfonamide conjugate Investigative . 386.386 . C14H18N4O7S 184.76 386.0896199 -2.2307 26 5 6 8 "InChI=1S/C14H18N4O7S/c1-8(14(22)23)18-12(20)7-16-11(19)6-17-13(21)9-2-4-10(5-3-9)26(15,24)25/h2-5,8H,6-7H2,1H3,(H,16,19)(H,17,21)(H,18,20)(H,22,23)(H2,15,24,25)/t8-/m0/s1" C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O JQNGVMLNCIKRNG-QMMMGPOBSA-N . PDC_01993 Tripeptide 127 - 4-Carboxybenzenesulfonamide conjugate Investigative . 416.412 . C15H20N4O8S 204.99 416.1001846 -2.8698 28 6 7 9 "InChI=1S/C15H20N4O8S/c1-8(20)13(15(24)25)19-12(22)7-17-11(21)6-18-14(23)9-2-4-10(5-3-9)28(16,26)27/h2-5,8,13,20H,6-7H2,1H3,(H,17,21)(H,18,23)(H,19,22)(H,24,25)(H2,16,26,27)/t8-,13+/m1/s1" C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O CC(O)C(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O LEAXFLBWBNRFEJ-OQPBUACISA-N . PDC_01994 Tripeptide 128 - 4-Carboxybenzenesulfonamide conjugate Investigative . 443.438 . C16H21N5O8S 227.85 443.1110836 -2.9851 30 6 7 11 "InChI=1S/C16H21N5O8S/c17-12(22)6-5-11(16(26)27)21-14(24)8-19-13(23)7-20-15(25)9-1-3-10(4-2-9)30(18,28)29/h1-4,11H,5-8H2,(H2,17,22)(H,19,23)(H,20,25)(H,21,24)(H,26,27)(H2,18,28,29)/t11-/m0/s1" NC(=O)CC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O NC(=O)CCC(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O YILAPALGTPXACY-NSHDSACASA-N . PDC_01995 Tripeptide 129 - 4-Carboxybenzenesulfonamide conjugate Investigative . 429.411 . C15H19N5O8S 227.85 429.0954336 -3.3752 29 6 7 10 "InChI=1S/C15H19N5O8S/c16-11(21)5-10(15(25)26)20-13(23)7-18-12(22)6-19-14(24)8-1-3-9(4-2-8)29(17,27)28/h1-4,10H,5-7H2,(H2,16,21)(H,18,22)(H,19,24)(H,20,23)(H,25,26)(H2,17,27,28)/t10-/m0/s1" NC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O NC(=O)CC(NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O XKYOFRRMTGCELA-JTQLQIEISA-N . PDC_01996 Tripeptide 130 - 4-Carboxybenzenesulfonamide conjugate Investigative . 444.422 . C16H20N4O9S 222.06 444.0950992 -2.3858 30 6 7 11 "InChI=1S/C16H20N4O9S/c17-30(28,29)10-3-1-9(2-4-10)15(25)19-7-12(21)18-8-13(22)20-11(16(26)27)5-6-14(23)24/h1-4,11H,5-8H2,(H,18,21)(H,19,25)(H,20,22)(H,23,24)(H,26,27)(H2,17,28,29)/t11-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)cc1 DARUJPOMBKSIIU-NSHDSACASA-N . PDC_01997 Tripeptide 131 - 4-Carboxybenzenesulfonamide conjugate Investigative . 430.395 . C15H18N4O9S 222.06 430.0794492 -2.7759 29 6 7 10 "InChI=1S/C15H18N4O9S/c16-29(27,28)9-3-1-8(2-4-9)14(24)18-6-11(20)17-7-12(21)19-10(15(25)26)5-13(22)23/h1-4,10H,5-7H2,(H,17,20)(H,18,24)(H,19,21)(H,22,23)(H,25,26)(H2,16,27,28)/t10-/m0/s1" NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1 NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)O)cc1 JZOYXPSJRIVURS-JTQLQIEISA-N . PDC_01998 Tetrapeptide 53 - Doxorubicin conjugate Investigative . 1104.179 . C61H61N5O15 308.48 1103.416416 2.7004 81 10 16 20 "InChI=1S/C61H61N5O15/c1-34-54(72)41(27-49(80-34)81-44-29-60(78,45(68)33-67)28-40-51(44)58(76)53-52(56(40)74)55(73)39-24-15-25-43(79-2)50(39)57(53)75)65-48(71)31-63-59(77)42(26-35-16-7-3-8-17-35)66-47(70)30-62-46(69)32-64-61(36-18-9-4-10-19-36,37-20-11-5-12-21-37)38-22-13-6-14-23-38/h3-25,34,41-42,44,49,54,64,67,72,74,76,78H,26-33H2,1-2H3,(H,62,69)(H,63,77)(H,65,71)(H,66,70)/t34-,41-,42-,44-,49-,54+,60-/m0/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(C)O1 DYFUDFZVXMLAKT-YJNYSUJFSA-N . PDC_01999 Tuftsin - Β-N-Acetylglucosamine conjugate 2 Investigative . 1278.379 . C53H91N13O23 570.77 1277.635076 -7.73013 89 19 23 37 "InChI=1S/C53H91N13O23/c1-24(59-45(79)26(3)86-41(32(21-67)60-27(4)71)42(34(73)22-68)88-50-38(61-28(5)72)40(76)39(75)35(23-69)87-50)44(78)62-29(43(54)77)16-17-36(74)65-37(25(2)70)47(81)63-30(13-9-10-18-58-52(85)89-53(6,7)8)48(82)66-20-12-15-33(66)46(80)64-31(49(83)84)14-11-19-57-51(55)56/h21,24-26,29-35,37-42,50,68-70,73,75-76H,9-20,22-23H2,1-8H3,(H2,54,77)(H,58,85)(H,59,79)(H,60,71)(H,61,72)(H,62,78)(H,63,81)(H,64,80)(H,65,74)(H,83,84)(H4,55,56,57)/t24-,25+,26+,29+,30-,31-,32-,33-,34+,35+,37-,38+,39+,40+,41+,42+,50-/m0/s1" CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(N)=O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O CC(=O)NC(C=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)O)C(N)=O)C(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)CO PFRVGPRCEHYLRO-XNLGPXIZSA-N . PDC_02000 Tuftsin - Β-N-Acetylglucosamine conjugate 3 Investigative . 1312.396 . C56H89N13O23 570.77 1311.619426 -7.32843 92 19 23 39 "InChI=1S/C56H89N13O23/c1-27(62-49(82)29(3)90-45(36(23-70)63-30(4)74)46(38(76)24-71)92-54-42(64-31(5)75)44(79)43(78)39(25-72)91-54)48(81)65-33(47(57)80)18-19-40(77)60-20-10-9-15-34(66-51(84)41(28(2)73)68-56(88)89-26-32-13-7-6-8-14-32)52(85)69-22-12-17-37(69)50(83)67-35(53(86)87)16-11-21-61-55(58)59/h6-8,13-14,23,27-29,33-39,41-46,54,71-73,76,78-79H,9-12,15-22,24-26H2,1-5H3,(H2,57,80)(H,60,77)(H,62,82)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,83)(H,68,88)(H,86,87)(H4,58,59,61)/t27-,28+,29+,33+,34-,35-,36-,37-,38+,39+,41-,42+,43+,44+,45+,46+,54-/m0/s1" CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(N)=O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O CC(=O)NC(C=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NCCCCC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)C(N)=O)C(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)CO JUZUIUUNYKRRKD-JBCNFQFQSA-N . PDC_02001 Tuftsin - Β-N-Acetylglucosamine conjugate 1 Investigative . 1178.262 . C48H83N13O21 558.46 1177.582647 -9.29613 82 19 22 36 "InChI=1S/C48H83N13O21/c1-21(54-42(74)23(3)80-38(29(18-62)55-24(4)66)39(31(68)19-63)82-47-35(56-25(5)67)37(71)36(70)32(20-64)81-47)41(73)57-26(40(50)72)13-14-33(69)60-34(22(2)65)44(76)58-27(10-6-7-15-49)45(77)61-17-9-12-30(61)43(75)59-28(46(78)79)11-8-16-53-48(51)52/h18,21-23,26-32,34-39,47,63-65,68,70-71H,6-17,19-20,49H2,1-5H3,(H2,50,72)(H,54,74)(H,55,66)(H,56,67)(H,57,73)(H,58,76)(H,59,75)(H,60,69)(H,78,79)(H4,51,52,53)/t21-,22+,23+,26+,27-,28-,29-,30-,31+,32+,34-,35+,36+,37+,38+,39+,47-/m0/s1" CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(N)=O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O CC(=O)NC(C=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)O)C(N)=O)C(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)CO ITGLVPWDVQTIGO-PQSJGNSCSA-N . PDC_02002 Tuftsin - Β-N-Acetylglucosamine conjugate 4 Investigative . 1178.262 . C48H83N13O21 558.46 1177.582647 -9.29613 82 19 22 36 "InChI=1S/C48H83N13O21/c1-21(55-42(74)23(3)80-38(29(18-62)56-24(4)66)39(31(68)19-63)82-47-35(57-25(5)67)37(71)36(70)32(20-64)81-47)41(73)58-26(40(50)72)13-14-33(69)53-15-7-6-10-27(59-44(76)34(49)22(2)65)45(77)61-17-9-12-30(61)43(75)60-28(46(78)79)11-8-16-54-48(51)52/h18,21-23,26-32,34-39,47,63-65,68,70-71H,6-17,19-20,49H2,1-5H3,(H2,50,72)(H,53,69)(H,55,74)(H,56,66)(H,57,67)(H,58,73)(H,59,76)(H,60,75)(H,78,79)(H4,51,52,54)/t21-,22+,23+,26+,27-,28-,29-,30-,31+,32+,34-,35+,36+,37+,38+,39+,47-/m0/s1" CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(N)=O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O CC(=O)NC(C=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NCCCCC(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)C(N)=O)C(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)CO WTEOFUBNRCOKIV-PQSJGNSCSA-N . PDC_02003 TTNYT - 60-Fulleroacetic acid conjugate Investigative . 1359.291 . C87H38N6O12 306.81 1358.254771 11.3985 105 11 11 18 "InChI=1S/C87H38N6O12/c1-10(94)76(82(101)90-16(9-17(88)98)80(99)89-15(8-13-4-6-14(97)7-5-13)81(100)93-78(12(3)96)85(104)105)91-83(102)77(11(2)95)92-84(103)79-86-72-64-56-46-36-28-20-18-19-22-26-24(20)32-40-34(26)44-38-30(22)31-23(19)27-25-21(18)29(28)37-43-33(25)41-35(27)45-39(31)49-48(38)58-52(44)62-54(40)60(50(56)42(32)36)68(72)70(62)74-66(58)67-59(49)53(45)63-55(41)61-51(43)57(47(37)46)65(64)73(86)69(61)71(63)75(67)87(74,79)86/h4-7,10-12,15-16,76-79,94-97H,8-9H2,1-3H3,(H2,88,98)(H,89,99)(H,90,101)(H,91,102)(H,92,103)(H,93,100)(H,104,105)/t10-,11-,12-,15+,16+,76+,77+,78+,79?,86?,87?/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713)[C@@H](C)O)[C@@H](C)O)C(=O)O CC(O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C1C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713)C(C)O)C(C)O)C(=O)O BYSGRBVHHVBLEU-IAEDCAKJSA-N . PDC_02004 ARHTDYK - Pyridoxine conjugate Investigative . 1041.134 . C46H68N14O14 471.64 1040.503943 -3.77871 74 18 17 32 "InChI=1S/C46H68N14O14/c1-23-38(66)30(27(21-61)18-52-23)20-53-24(2)39(67)55-31(8-6-14-51-46(48)49)40(68)58-34(16-28-19-50-22-54-28)43(71)60-37(25(3)62)44(72)59-35(17-36(64)65)42(70)57-33(15-26-9-11-29(63)12-10-26)41(69)56-32(45(73)74)7-4-5-13-47/h9-12,18-19,22,24-25,31-35,37,53,61-63,66H,4-8,13-17,20-21,47H2,1-3H3,(H,50,54)(H,55,67)(H,56,69)(H,57,70)(H,58,68)(H,59,72)(H,60,71)(H,64,65)(H,73,74)(H4,48,49,51)/t24-,25+,31-,32-,33-,34-,35-,37-/m0/s1" Cc1ncc(CO)c(CN[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)c1O Cc1ncc(CO)c(CNC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCCN)C(=O)O)C(C)O)c1O YJOIDRAYTBOFMS-CFDYPFPPSA-N . PDC_02005 "Diprolyl-oligoalanin 1 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate 1" Investigative . 666.802 . C29H46N8O8S 215.22 666.3159314 -2.6483 46 6 9 11 "InChI=1S/C29H46N8O8S/c1-13(23(39)30-7)31-24(40)14(2)32-25(41)15(3)33-26(42)16(4)34-27(43)17(5)35-28(44)21-9-8-19-12-46-20-10-22(29(45)37(19)21)36(11-20)18(6)38/h13-17,19-22H,8-12H2,1-7H3,(H,30,39)(H,31,40)(H,32,41)(H,33,42)(H,34,43)(H,35,44)" CNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCC2CSC3CC(C(=O)N21)N(C(C)=O)C3 CNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCC2CSC3CC(C(=O)N21)N(C(C)=O)C3 CJYKSAWTFUDVJP-UHFFFAOYSA-N . PDC_02006 "Diprolyl-oligoalanin 2 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate 1" Investigative . 453.565 . C20H31N5O5S 127.92 453.2045901 -1.1624 31 3 6 5 "InChI=1S/C20H31N5O5S/c1-10(17(27)21-4)22-18(28)11(2)23-19(29)15-6-5-13-9-31-14-7-16(20(30)25(13)15)24(8-14)12(3)26/h10-11,13-16H,5-9H2,1-4H3,(H,21,27)(H,22,28)(H,23,29)" CNC(=O)C(C)NC(=O)C(C)NC(=O)C1CCC2CSC3CC(C(=O)N21)N(C(C)=O)C3 CNC(=O)C(C)NC(=O)C(C)NC(=O)C1CCC2CSC3CC(C(=O)N21)N(C(C)=O)C3 QHSDLNFWLWFCSE-UHFFFAOYSA-N . PDC_02007 "Diprolyl-oligoalanin 3 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate 1" Investigative . 524.644 . C23H36N6O6S 157.02 524.2417039 -1.6577 36 4 7 7 "InChI=1S/C23H36N6O6S/c1-11(19(31)24-5)25-20(32)12(2)26-21(33)13(3)27-22(34)17-7-6-15-10-36-16-8-18(23(35)29(15)17)28(9-16)14(4)30/h11-13,15-18H,6-10H2,1-5H3,(H,24,31)(H,25,32)(H,26,33)(H,27,34)" CNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCC2CSC3CC(C(=O)N21)N(C(C)=O)C3 CNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCC2CSC3CC(C(=O)N21)N(C(C)=O)C3 KEMNRTVTCONFHN-UHFFFAOYSA-N . PDC_02008 "Diprolyl-oligoalanin 4 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate" Investigative . 709.867 . C32H51N7O9S 203.63 709.3468972 -1.0989 49 4 10 11 "InChI=1S/C32H51N7O9S/c1-16(26(42)34-17(2)27(43)35-18(3)28(44)36-19(4)31(47)48-32(6,7)8)33-25(41)14-37(9)29(45)23-11-10-21-15-49-22-12-24(30(46)39(21)23)38(13-22)20(5)40/h16-19,21-24H,10-15H2,1-9H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)" CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)N(C)CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)N(C)CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 IGCZTALPUOONHC-UHFFFAOYSA-N . PDC_02009 "Diprolyl-oligoalanin 5 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate" Investigative . 496.63 . C23H36N4O6S 116.33 496.2355559 0.387 34 1 7 5 "InChI=1S/C23H36N4O6S/c1-13(22(32)33-23(3,4)5)24-19(29)11-25(6)20(30)17-8-7-15-12-34-16-9-18(21(31)27(15)17)26(10-16)14(2)28/h13,15-18H,7-12H2,1-6H3,(H,24,29)" CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)N(C)CC(=O)NC(C)C(=O)OC(C)(C)C)CS2 CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)N(C)CC(=O)NC(C)C(=O)OC(C)(C)C)CS2 FDJUYWPWPYLYNC-UHFFFAOYSA-N . PDC_02010 "Diprolyl-oligoalanin 6 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate" Investigative . 780.946 . C35H56N8O10S 241.52 780.384011 -1.5479 54 6 11 13 "InChI=1S/C35H56N8O10S/c1-16(27(45)37-17(2)29(47)39-19(4)31(49)41-21(6)34(52)53-35(8,9)10)36-28(46)18(3)38-30(48)20(5)40-32(50)25-12-11-23-15-54-24-13-26(33(51)43(23)25)42(14-24)22(7)44/h16-21,23-26H,11-15H2,1-10H3,(H,36,46)(H,37,45)(H,38,48)(H,39,47)(H,40,50)(H,41,49)" CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 LDFLZHDUFVNCSS-UHFFFAOYSA-N . PDC_02011 "Diprolyl-oligoalanin 1 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate" Investigative . 709.867 . C32H51N7O9S 212.42 709.3468972 -1.0526 49 5 10 11 "InChI=1S/C32H51N7O9S/c1-15(26(42)35-17(3)28(44)37-19(5)31(47)48-32(7,8)9)33-25(41)16(2)34-27(43)18(4)36-29(45)23-11-10-21-14-49-22-12-24(30(46)39(21)23)38(13-22)20(6)40/h15-19,21-24H,10-14H2,1-9H3,(H,33,41)(H,34,43)(H,35,42)(H,36,45)(H,37,44)" CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 OVNKOIYSKKFUPN-UHFFFAOYSA-N . PDC_02012 "Diprolyl-oligoalanin 7 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate" Investigative . 638.788 . C29H46N6O8S 183.32 638.3097834 -0.5573 44 4 9 9 "InChI=1S/C29H46N6O8S/c1-14(23(37)31-15(2)25(39)33-17(4)28(42)43-29(6,7)8)30-24(38)16(3)32-26(40)21-10-9-19-13-44-20-11-22(27(41)35(19)21)34(12-20)18(5)36/h14-17,19-22H,9-13H2,1-8H3,(H,30,38)(H,31,37)(H,32,40)(H,33,39)" CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 UGERPERYHNSZLW-UHFFFAOYSA-N . PDC_02013 "Diprolyl-oligoalanin 3 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate" Investigative . 567.709 . C26H41N5O7S 154.22 567.2726697 -0.062 39 3 8 7 "InChI=1S/C26H41N5O7S/c1-13(22(34)29-15(3)25(37)38-26(5,6)7)27-21(33)14(2)28-23(35)19-9-8-17-12-39-18-10-20(24(36)31(17)19)30(11-18)16(4)32/h13-15,17-20H,8-12H2,1-7H3,(H,27,33)(H,28,35)(H,29,34)" CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 GUNNYPAZZLYIQL-UHFFFAOYSA-N . PDC_02014 "Diprolyl-oligoalanin 2 - [3S-(3α,5α,9β,11aβ)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid conjugate" Investigative . 496.63 . C23H36N4O6S 125.12 496.2355559 0.4333 34 2 7 5 "InChI=1S/C23H36N4O6S/c1-12(19(29)25-13(2)22(32)33-23(4,5)6)24-20(30)17-8-7-15-11-34-16-9-18(21(31)27(15)17)26(10-16)14(3)28/h12-13,15-18H,7-11H2,1-6H3,(H,24,30)(H,25,29)" CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 CC(=O)N1CC2CC1C(=O)N1C(CCC1C(=O)NC(C)C(=O)NC(C)C(=O)OC(C)(C)C)CS2 ULKSUCYJEKZYLE-UHFFFAOYSA-N . PDC_02015 Piflufolastat F-18 Investigative . 441.402938 . C18H23FN4O8 195.02 441.1525267 0.1912 31 6 6 13 "InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1/i19-1" O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O O=C(O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O OLWVRJUNLXQDSP-MVBOSPHXSA-N . PDC_02016 Sinomenine-synovial homing peptide conjugate (L) Investigative . 1530.794 . C67H103N17O20S2 573.16 1529.700671 -3.689 106 20 24 50 "InChI=1S/C67H103N17O20S2/c1-34(2)23-41(58(93)82-46(32-106)64(99)100)78-56(91)40(14-12-21-72-65(69)70)76-60(95)43(27-52(89)90)79-59(94)42(25-37-29-71-33-74-37)80-63(98)54(35(3)86)83-61(96)44(30-85)81-57(92)39(13-9-10-19-68)77-62(97)45(31-105)75-51(88)15-8-7-11-20-73-66(101)104-55-49(102-5)17-16-36-24-47-38-26-50(103-6)48(87)28-67(38,53(36)55)18-22-84(47)4/h16-17,26,29,33-35,38-47,54,85-86,105-106H,7-15,18-25,27-28,30-32,68H2,1-6H3,(H,71,74)(H,73,101)(H,75,88)(H,76,95)(H,77,97)(H,78,91)(H,79,94)(H,80,98)(H,81,92)(H,82,93)(H,83,96)(H,89,90)(H,99,100)(H4,69,70,72)/t35-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,54+,67+/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](CS[H])NC(=O)CCCCCNC(=O)Oc1c(OC)ccc2c1[C@]13CCN(C)[C@H](C2)[C@@]1([H])C=C(OC)C(=O)C3)C(=O)N[C@@H](CO[H])C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS[H])C(=O)O)[C@@H](C)O[H] [H]NCCCCC(NC(=O)C(CS[H])NC(=O)CCCCCNC(=O)Oc1c(OC)ccc2c1C13CCN(C)C(C2)C1([H])C=C(OC)C(=O)C3)C(=O)NC(CO[H])C(=O)NC([H])(C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(C)C)C(=O)NC(CS[H])C(=O)O)C(C)O[H] QWTKSGMCTNLKCN-WWBFNODUSA-N . PDC_02017 Sinomenine-synovial homing peptide conjugate (C) Investigative . 1528.778 . C67H101N17O20S2 573.16 1527.685021 -3.1536 106 18 24 30 "InChI=1S/C67H101N17O20S2/c1-34(2)23-41-58(93)82-46(64(99)100)32-106-105-31-45(75-51(88)15-8-7-11-20-73-66(101)104-55-49(102-5)17-16-36-24-47-38-26-50(103-6)48(87)28-67(38,53(36)55)18-22-84(47)4)62(97)77-39(13-9-10-19-68)57(92)81-44(30-85)61(96)83-54(35(3)86)63(98)80-42(25-37-29-71-33-74-37)59(94)79-43(27-52(89)90)60(95)76-40(56(91)78-41)14-12-21-72-65(69)70/h16-17,26,29,33-35,38-47,54,85-86H,7-15,18-25,27-28,30-32,68H2,1-6H3,(H,71,74)(H,73,101)(H,75,88)(H,76,95)(H,77,97)(H,78,91)(H,79,94)(H,80,98)(H,81,92)(H,82,93)(H,83,96)(H,89,90)(H,99,100)(H4,69,70,72)/t35-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,54+,67+/m1/s1" [H]NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)CCCCCNC(=O)Oc2c(OC)ccc3c2[C@]24CCN(C)[C@H](C3)[C@@]2([H])C=C(OC)C(=O)C4)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cn([H])cn2)NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@H](CO[H])NC1=O [H]NCCCCC1NC(=O)C(NC(=O)CCCCCNC(=O)Oc2c(OC)ccc3c2C24CCN(C)C(C3)C2([H])C=C(OC)C(=O)C4)CSSCC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(=O)O)NC(=O)C(Cc2cn([H])cn2)NC(=O)C([H])(C(C)O[H])NC(=O)C(CO[H])NC1=O RAEHPSWFJUBKPQ-WWBFNODUSA-N . PDC_02018 MPD1 Investigative . 1529.527 . C71H88N10O28 597.38 1528.576952 -1.4677 109 17 26 40 "InChI=1S/C71H88N10O28/c1-33(2)59(80-66(100)40(19-22-51(88)89)77-68(102)42(25-52(90)91)76-48(85)30-74-65(99)39(72)12-7-8-23-73-47(84)14-6-5-9-24-81-49(86)20-21-50(81)87)69(103)78-43(26-53(92)93)67(101)75-36-17-15-35(16-18-36)32-107-70(104)79-41-27-54(108-34(3)60(41)94)109-45-29-71(105,46(83)31-82)28-38-56(45)64(98)58-57(62(38)96)61(95)37-11-10-13-44(106-4)55(37)63(58)97/h10-11,13,15-18,20-21,33-34,39-43,45,54,59-60,82,94,96,98,105H,5-9,12,14,19,22-32,72H2,1-4H3,(H,73,84)(H,74,99)(H,75,101)(H,76,85)(H,77,102)(H,78,103)(H,79,104)(H,80,100)(H,88,89)(H,90,91)(H,92,93)/t34-,39-,40-,41-,42-,43-,45?,54-,59-,60+,71-/m0/s1" [H]N[C@@H](CCCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(COC(=O)N[C@H]2C[C@H](OC3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)cc1)C(C)C [H]NC(CCCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc(COC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)cc1)C(C)C OAIAOCLVPFGBTR-DRJTZKTNSA-N . PDC_02019 TATE-SS-Ama Investigative . 2388.751 . C104H138N28O28S5 831.04 2386.883891 -5.6495 165 28 39 41 "InChI=1S/C104H138N28O28S5/c1-6-53(2)85-98(153)111-43-82(141)113-75-50-161-101-66(65-19-11-13-21-68(65)121-101)38-73(89(144)110-44-83(142)122-85)117-99(154)86(54(3)79(138)49-133)123-97(152)78-37-63(137)47-132(78)102(156)74(118-94(75)149)39-81(140)109-42-60-45-130(128-126-60)30-29-106-104(159)160-31-33-163-162-32-27-80(139)108-41-61-46-131(129-127-61)48-84(143)112-70(34-57-16-8-7-9-17-57)91(146)119-76-51-164-165-52-77(96(151)125-88(56(5)135)103(157)158)120-100(155)87(55(4)134)124-90(145)69(22-14-15-28-105)114-93(148)72(36-59-40-107-67-20-12-10-18-64(59)67)116-92(147)71(115-95(76)150)35-58-23-25-62(136)26-24-58/h7-13,16-21,23-26,40,45-46,53-56,63,69-79,85-88,107,121,133-138H,6,14-15,22,27-39,41-44,47-52,105H2,1-5H3,(H,106,159)(H,108,139)(H,109,140)(H,110,144)(H,111,153)(H,112,143)(H,113,141)(H,114,148)(H,115,150)(H,116,147)(H,117,154)(H,118,149)(H,119,146)(H,120,155)(H,122,142)(H,123,152)(H,124,145)(H,125,151)(H,157,158)/t53-,54-,55+,56+,63+,69-,70+,71-,72+,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1cn(CCNC(=O)OCCSSCCC(=O)NCc3cn(CC(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccc(O)cc5)NC4=O)nn3)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2 CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)CNC1=O)C(=O)NC(CC(=O)NCc1cn(CCNC(=O)OCCSSCCC(=O)NCc3cn(CC(=O)NC(Cc4ccccc4)C(=O)NC4CSSCC(C(=O)NC(C(=O)O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(Cc5ccc(O)cc5)NC4=O)nn3)nn1)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2 LHGXHMLPXRCLAH-GREYEFBWSA-N . PDC_02020 TATE-VCit-Ama Investigative . 2520.819 . C114H150N28O32S3 924.84 2519.013308 -5.5252 177 31 38 43 "InChI=1S/C114H150N28O32S3/c1-8-56(4)92-106(164)121-45-88(151)124-81-52-175-110-71(42-79(96(154)120-46-89(152)135-92)129-108(166)93(57(5)85(148)50-143)136-105(163)84-40-67(147)48-142(84)111(168)80(43-86(116)149)130-102(81)160)70-41-68(32-33-73(70)133-110)174-114(172)173-51-62-23-27-64(28-24-62)122-97(155)75(22-16-36-118-113(117)171)126-107(165)91(55(2)3)134-87(150)34-29-65-47-141(140-139-65)49-90(153)123-76(37-60-17-10-9-11-18-60)99(157)131-82-53-176-177-54-83(104(162)138-95(59(7)145)112(169)170)132-109(167)94(58(6)144)137-98(156)74(21-14-15-35-115)125-101(159)78(39-63-44-119-72-20-13-12-19-69(63)72)128-100(158)77(127-103(82)161)38-61-25-30-66(146)31-26-61/h9-13,17-20,23-28,30-33,41,44,47,55-59,67,74-85,91-95,119,133,143-148H,8,14-16,21-22,29,34-40,42-43,45-46,48-54,115H2,1-7H3,(H2,116,149)(H,120,154)(H,121,164)(H,122,155)(H,123,153)(H,124,151)(H,125,159)(H,126,165)(H,127,161)(H,128,158)(H,129,166)(H,130,160)(H,131,157)(H,132,167)(H,134,150)(H,135,152)(H,136,163)(H,137,156)(H,138,162)(H,169,170)(H3,117,118,171)/t56-,57-,58+,59+,67+,74-,75-,76+,77-,78+,79-,80-,81-,82-,83-,84-,85-,91-,92-,93-,94-,95-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccc(OC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCc6cn(CC(=O)N[C@H](Cc7ccccc7)C(=O)N[C@H]7CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc8c[nH]c9ccccc89)NC(=O)[C@H](Cc8ccc(O)cc8)NC7=O)nn6)C(C)C)cc5)cc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2 CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4ccc(OC(=O)OCc5ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCc6cn(CC(=O)NC(Cc7ccccc7)C(=O)NC7CSSCC(C(=O)NC(C(=O)O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc8c[nH]c9ccccc89)NC(=O)C(Cc8ccc(O)cc8)NC7=O)nn6)C(C)C)cc5)cc34)SCC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2 UHZSSVGLGQPFNT-JJVRBCHTSA-N . PDC_02021 TATE-PEG-Ama Investigative . 2561.909 . C115H161N27O34S3 866.55 2560.086138 -6.6243 179 27 43 58 "InChI=1S/C115H161N27O34S3/c1-6-65(2)97-110(163)121-55-94(151)123-87-62-177-113-78(77-19-11-13-21-80(77)131-113)50-85(101(154)120-56-95(152)132-97)127-111(164)98(66(3)91(148)61-143)133-109(162)90-49-75(147)59-142(90)114(166)86(128-106(87)159)51-93(150)119-54-72-57-140(138-136-72)29-31-170-33-35-172-37-39-174-41-43-176-45-44-175-42-40-173-38-36-171-34-32-169-30-27-92(149)118-53-73-58-141(139-137-73)60-96(153)122-82(46-69-16-8-7-9-17-69)103(156)129-88-63-178-179-64-89(108(161)135-100(68(5)145)115(167)168)130-112(165)99(67(4)144)134-102(155)81(22-14-15-28-116)124-105(158)84(48-71-52-117-79-20-12-10-18-76(71)79)126-104(157)83(125-107(88)160)47-70-23-25-74(146)26-24-70/h7-13,16-21,23-26,52,57-58,65-68,75,81-91,97-100,117,131,143-148H,6,14-15,22,27-51,53-56,59-64,116H2,1-5H3,(H,118,149)(H,119,150)(H,120,154)(H,121,163)(H,122,153)(H,123,151)(H,124,158)(H,125,160)(H,126,157)(H,127,164)(H,128,159)(H,129,156)(H,130,165)(H,132,152)(H,133,162)(H,134,155)(H,135,161)(H,167,168)/t65-,66-,67+,68+,75+,81-,82+,83-,84+,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-/m0/s1" CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc3cn(CC(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccc(O)cc5)NC4=O)nn3)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2 CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)CNC1=O)C(=O)NC(CC(=O)NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc3cn(CC(=O)NC(Cc4ccccc4)C(=O)NC4CSSCC(C(=O)NC(C(=O)O)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc5c[nH]c6ccccc56)NC(=O)C(Cc5ccc(O)cc5)NC4=O)nn3)nn1)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2 IVKXVBOEERQGLB-PXMBPRMISA-N . PDC_02022 Ac-ECM Investigative . 1153.467 . C57H78N13O9S2+ 363.81 1152.548139 1.88079 81 13 12 19 "InChI=1S/C57H77N13O9S2/c1-34-20-21-40(29-43(34)52(75)64-35(2)41-17-10-15-39-14-5-6-16-42(39)41)66-49(72)23-22-47(65-36(3)71)55(78)70-48-32-80-31-37-12-9-13-38(28-37)33-81(4)27-24-44(51(59)74)67-50(73)30-63-53(76)45(19-11-26-62-57(60)61)68-54(77)46(69-56(48)79)18-7-8-25-58/h5-6,9-10,12-17,20-21,28-29,35,44-48H,7-8,11,18-19,22-27,30-33,58H2,1-4H3,(H13-,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+1/t35?,44-,45-,46-,47-,48-,81?/m0/s1" CC(=O)N[C@@H](CCC(=O)Nc1ccc(C)c(C(=O)NC(C)c2cccc3ccccc23)c1)C(=O)N[C@H]1CSCc2cccc(c2)C[S+](C)CC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC1=O CC(=O)NC(CCC(=O)Nc1ccc(C)c(C(=O)NC(C)c2cccc3ccccc23)c1)C(=O)NC1CSCc2cccc(c2)C[S+](C)CCC(C(N)=O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC1=O LRYAYRNLTVTXQA-OVRYFIPXSA-O . PDC_02023 Ac-EMC Investigative . 1153.467 . C57H78N13O9S2+ 363.81 1152.548139 1.88079 81 13 12 19 "InChI=1S/C57H77N13O9S2/c1-34-20-21-40(29-43(34)52(75)64-35(2)41-17-10-15-39-14-5-6-16-42(39)41)66-49(72)23-22-46(65-36(3)71)55(78)70-47-24-27-81(4)33-38-13-9-12-37(28-38)31-80-32-48(51(59)74)67-50(73)30-63-53(76)44(19-11-26-62-57(60)61)68-54(77)45(69-56(47)79)18-7-8-25-58/h5-6,9-10,12-17,20-21,28-29,35,44-48H,7-8,11,18-19,22-27,30-33,58H2,1-4H3,(H13-,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+1/t35?,44-,45-,46-,47-,48-,81?/m0/s1" CC(=O)N[C@@H](CCC(=O)Nc1ccc(C)c(C(=O)NC(C)c2cccc3ccccc23)c1)C(=O)N[C@H]1CC[S+](C)Cc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC1=O CC(=O)NC(CCC(=O)Nc1ccc(C)c(C(=O)NC(C)c2cccc3ccccc23)c1)C(=O)NC1CC[S+](C)Cc2cccc(c2)CSCC(C(N)=O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC1=O RMKDQYJKSCBTTD-OVRYFIPXSA-O . PDC_02024 Ac-ELRGG Investigative . 873.029 . C43H60N12O8 334.71 872.4657069 -0.05781 63 12 10 25 "InChI=1S/C43H60N12O8/c1-25-16-17-29(22-32(25)39(60)51-26(2)30-13-8-11-28-10-4-5-12-31(28)30)53-37(58)19-18-35(52-27(3)56)42(63)55-34(14-6-7-20-44)41(62)54-33(15-9-21-48-43(46)47)40(61)50-24-38(59)49-23-36(45)57/h4-5,8,10-13,16-17,22,26,33-35H,6-7,9,14-15,18-21,23-24,44H2,1-3H3,(H2,45,57)(H,49,59)(H,50,61)(H,51,60)(H,52,56)(H,53,58)(H,54,62)(H,55,63)(H4,46,47,48)/t26?,33-,34-,35-/m0/s1" CC(=O)N[C@@H](CCC(=O)Nc1ccc(C)c(C(=O)NC(C)c2cccc3ccccc23)c1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(N)=O CC(=O)NC(CCC(=O)Nc1ccc(C)c(C(=O)NC(C)c2cccc3ccccc23)c1)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCC(N)=O MSCMQLFZGYCRHI-NZIHTYPLSA-N . PDC_02025 CPT-Cyclo-GCGPep Conjugate 1 Investigative . 1924.249 . C86H126N26O21S2 751.93 1922.903227 -4.8677 135 22 30 37 "InChI=1S/C86H126N26O21S2/c1-5-46(3)67-77(125)108-59(20-10-12-30-88)80(128)111-34-16-24-62(111)76(124)106-58(23-15-33-97-84(93)94)73(121)105-55(19-9-11-29-87)70(118)98-41-65(116)102-60(37-48-25-27-51(114)28-26-48)75(123)110-68(47(4)113)78(126)107-56(21-13-31-95-82(89)90)71(119)99-42-66(117)103-61(72(120)100-40-64(115)101-57(74(122)109-67)22-14-32-96-83(91)92)45-135-134-36-35-131-85(130)133-86(6-2)53-39-63-69-50(38-49-17-7-8-18-54(49)104-69)43-112(63)79(127)52(53)44-132-81(86)129/h7-8,17-18,25-28,38-39,46-47,55-62,67-68,113-114H,5-6,9-16,19-24,29-37,40-45,87-88H2,1-4H3,(H,98,118)(H,99,119)(H,100,120)(H,101,115)(H,102,116)(H,103,117)(H,105,121)(H,106,124)(H,107,126)(H,108,125)(H,109,122)(H,110,123)(H4,89,90,95)(H4,91,92,96)(H4,93,94,97)/t46-,47+,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,86-/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](CSSCCOC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)CNC1=O [H]NCCCCC1NC(=O)C(CCCN=C(N)N[H])NC(=O)C2CCCN2C(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(CSSCCOC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C([H])(C(C)O[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)CNC1=O PABZEXJHJAZCBX-HIDLEAJVSA-N . PDC_02026 CPT-Cyclo-GCGPep Conjugate 2 Investigative . 1908.25 . C86H126N26O20S2 742.7 1906.908312 -5.0876 134 22 29 37 "InChI=1S/C86H126N26O20S2/c1-5-46(3)68-78(126)108-59(20-10-12-31-88)81(129)111-35-16-24-62(111)77(125)106-58(23-15-34-97-85(93)94)74(122)105-55(19-9-11-30-87)71(119)98-41-65(116)102-60(37-48-25-27-51(114)28-26-48)76(124)110-69(47(4)113)79(127)107-56(21-13-32-95-83(89)90)72(120)99-42-66(117)103-61(73(121)100-40-64(115)101-57(75(123)109-68)22-14-33-96-84(91)92)45-134-133-36-29-67(118)132-86(6-2)53-39-63-70-50(38-49-17-7-8-18-54(49)104-70)43-112(63)80(128)52(53)44-131-82(86)130/h7-8,17-18,25-28,38-39,46-47,55-62,68-69,113-114H,5-6,9-16,19-24,29-37,40-45,87-88H2,1-4H3,(H,98,119)(H,99,120)(H,100,121)(H,101,115)(H,102,116)(H,103,117)(H,105,122)(H,106,125)(H,107,127)(H,108,126)(H,109,123)(H,110,124)(H4,89,90,95)(H4,91,92,96)(H4,93,94,97)/t46-,47+,55-,56-,57-,58-,59-,60-,61-,62-,68-,69-,86-/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](CSSCCC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)CNC1=O [H]NCCCCC1NC(=O)C(CCCN=C(N)N[H])NC(=O)C2CCCN2C(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(CSSCCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C([H])(C(C)O[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)CNC1=O KNTUMIQWCFGCJQ-PZNDLDPUSA-N . PDC_02027 CPT-Cyclo-GCGPep Conjugate 3 Investigative . 2015.337 . C93H135N27O22S 780.08 2013.99957 -5.438 143 22 30 40 "InChI=1S/C93H135N27O22S/c1-5-50(3)74-84(135)115-63(23-12-14-34-95)87(138)118-39-19-27-66(118)83(134)113-62(26-18-37-104-92(100)101)80(131)112-59(22-11-13-33-94)77(128)105-45-70(124)109-64(40-52-29-31-55(122)32-30-52)82(133)117-75(51(4)121)85(136)114-60(24-16-35-102-90(96)97)78(129)106-46-71(125)110-65(79(130)107-44-69(123)108-61(81(132)116-74)25-17-36-103-91(98)99)49-143-68-43-72(126)119(88(68)139)38-15-7-8-28-73(127)142-93(6-2)57-42-67-76-54(41-53-20-9-10-21-58(53)111-76)47-120(67)86(137)56(57)48-141-89(93)140/h9-10,20-21,29-32,41-42,50-51,59-66,68,74-75,121-122H,5-8,11-19,22-28,33-40,43-49,94-95H2,1-4H3,(H,105,128)(H,106,129)(H,107,130)(H,108,123)(H,109,124)(H,110,125)(H,112,131)(H,113,134)(H,114,136)(H,115,135)(H,116,132)(H,117,133)(H4,96,97,102)(H4,98,99,103)(H4,100,101,104)/t50-,51+,59-,60-,61-,62-,63-,64-,65-,66-,68?,74-,75-,93-/m0/s1" [H]NCCCC[C@@H]1NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN[H])NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)CNC(=O)[C@H](CSC2CC(=O)N(CCCCCC(=O)O[C@]3(CC)C(=O)OCc4c3cc3n(c4=O)Cc4cc5ccccc5nc4-3)C2=O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)CNC1=O [H]NCCCCC1NC(=O)C(CCCN=C(N)N[H])NC(=O)C2CCCN2C(=O)C(CCCCN[H])NC(=O)C([H])(C(C)CC)NC(=O)C(CCCN=C(N)N[H])NC(=O)CNC(=O)C(CSC2CC(=O)N(CCCCCC(=O)OC3(CC)C(=O)OCc4c3cc3n(c4=O)Cc4cc5ccccc5nc4-3)C2=O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C([H])(C(C)O[H])NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)CNC1=O VWKBZWIYZGQROG-HVOFLNOHSA-N . PDC_02028 BPP-PTX Investigative . 2026.318 . C104H136N16O26 623.63 2024.981168 2.6137 146 14 27 44 "InChI=1S/C104H136N16O26/c1-9-57(2)83(98(138)120-49-25-38-74(120)97(137)117-46-22-35-71(117)90(106)130)116-92(132)68(39-41-78(105)124)113-93(133)72-36-23-47-118(72)95(135)69(34-21-45-109-100(107)108)114-94(134)73-37-24-48-119(73)96(136)70(50-64-54-110-66-33-20-19-32-65(64)66)115-91(131)67(40-43-80(126)127)112-79(125)42-44-81(128)145-86(84(63-30-17-12-18-31-63)111-53-61-26-13-10-14-27-61)99(139)144-75-52-104(140)89(141-55-62-28-15-11-16-29-62)87-102(8,76(123)51-77-103(87,56-142-77)146-60(5)122)88(129)85(143-59(4)121)82(58(75)3)101(104,6)7/h10-20,26-33,54,57,67-77,83-87,89,110-111,123,140H,9,21-25,34-53,55-56H2,1-8H3,(H2,105,124)(H2,106,130)(H,112,125)(H,113,133)(H,114,134)(H,115,131)(H,116,132)(H,126,127)(H4,107,108,109)/t57-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76?,77?,83-,84+,85?,86-,87+,89+,102?,103+,104?/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O[C@H](C(=O)O[C@@H]1CC2(O)[C@H](OCc3ccccc3)[C@]3([H])C(C)(C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(O)CC1OC[C@@]13OC(C)=O)[C@H](NCc1ccccc1)c1ccccc1)C(=O)N[C@]([H])(C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC [H]NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(OCc3ccccc3)C3([H])C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NCc1ccccc1)c1ccccc1)C(=O)NC([H])(C(=O)N1CCCC1C(=O)N1CCCC1C(N)=O)C(C)CC JFAAGEOVIYNZRY-OIAPKWEHSA-N . PDC_02029 LLC2B-Mal-DM1 Investigative . 3264.099 . C143H229ClN32O50S 1279.04 3261.576955 -8.0902 227 38 51 109 "InChI=1S/C143H229ClN32O50S/c1-12-26-84(159-127(204)89(33-24-36-112(185)186)164-134(211)98(71-117(195)196)171-138(215)142(48-49-142)172-135(212)90(34-25-55-155-139(151)216)165-123(200)88(32-16-21-53-148)163-132(209)96(65-77(2)3)169-133(210)97(70-105(149)178)170-131(208)95-69-82(177)75-156-95)121(198)153-56-45-107(180)158-92(38-42-114(189)190)128(205)160-86(30-14-19-51-146)125(202)167-94(40-44-116(193)194)130(207)162-87(31-15-20-52-147)126(203)168-93(39-43-115(191)192)129(206)161-85(29-13-18-50-145)124(201)166-91(37-41-113(187)188)122(199)154-57-59-221-60-61-222-62-63-223-76-108(181)157-83(120(150)197)28-17-22-54-152-106(179)46-58-176-111(184)72-102(136(176)213)227-64-47-109(182)174(8)80(6)137(214)225-104-73-110(183)175(9)99-67-81(68-100(219-10)118(99)144)66-78(4)27-23-35-103(220-11)143(218)74-101(224-140(217)173-143)79(5)119-141(104,7)226-119/h23,27,35,67-68,77,79-80,82-98,101-104,119,121,153,156,177,198,218H,12-22,24-26,28-34,36-66,69-76,145-148H2,1-11H3,(H2,149,178)(H2,150,197)(H,152,179)(H,154,199)(H,157,181)(H,158,180)(H,159,204)(H,160,205)(H,161,206)(H,162,207)(H,163,209)(H,164,211)(H,165,200)(H,166,201)(H,167,202)(H,168,203)(H,169,210)(H,170,208)(H,171,215)(H,172,212)(H,173,217)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H3,151,155,216)/b35-23+,78-27+/t79-,80+,82?,83+,84+,85+,86+,87+,88-,89+,90+,91+,92+,93+,94+,95-,96-,97-,98-,101+,102?,103-,104+,119+,121?,141+,143+/m1/s1" CCC[C@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CC(O)CN2)CC1)C(O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCN1C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O)C(N)=O CCCC(NC(=O)C(CCCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C1(NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C2CC(O)CN2)CC1)C(O)NCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NCCOCCOCCOCC(=O)NC(CCCCNC(=O)CCN1C(=O)CC(SCCC(=O)N(C)C(C)C(=O)OC2CC(=O)N(C)c3cc(cc(OC)c3Cl)CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC23C)C1=O)C(N)=O CXYKJJXASLHZDA-BNFXQFNBSA-N . PDC_02030 LLC2B-SS-DM1 Investigative . 3199.093 . C139H226ClN31O48S2 1241.66 3196.532648 -6.5695 221 38 50 109 "InChI=1S/C139H226ClN31O48S2/c1-12-26-83(155-124(198)88(33-24-36-109(179)180)160-131(205)97(71-114(189)190)167-134(208)138(48-49-138)168-132(206)89(34-25-55-151-135(147)209)161-120(194)87(32-16-21-53-144)159-129(203)95(65-76(2)3)165-130(204)96(70-103(145)173)166-128(202)94-69-81(172)74-152-94)118(192)149-56-45-105(175)154-91(38-42-111(183)184)125(199)156-85(30-14-19-51-142)122(196)163-93(40-44-113(187)188)127(201)158-86(31-15-20-52-143)123(197)164-92(39-43-112(185)186)126(200)157-84(29-13-18-50-141)121(195)162-90(37-41-110(181)182)119(193)150-57-58-214-59-60-215-61-62-216-75-106(176)153-82(117(146)191)28-17-22-54-148-104(174)46-63-220-221-64-47-107(177)170(8)79(6)133(207)218-102-72-108(178)171(9)98-67-80(68-99(212-10)115(98)140)66-77(4)27-23-35-101(213-11)139(211)73-100(217-136(210)169-139)78(5)116-137(102,7)219-116/h23,27,35,67-68,76,78-79,81-97,100-102,116,118,149,152,172,192,211H,12-22,24-26,28-34,36-66,69-75,141-144H2,1-11H3,(H2,145,173)(H2,146,191)(H,148,174)(H,150,193)(H,153,176)(H,154,175)(H,155,198)(H,156,199)(H,157,200)(H,158,201)(H,159,203)(H,160,205)(H,161,194)(H,162,195)(H,163,196)(H,164,197)(H,165,204)(H,166,202)(H,167,208)(H,168,206)(H,169,210)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H3,147,151,209)/b35-23+,77-27+/t78-,79+,81?,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,100+,101-,102+,116+,118?,137+,139+/m1/s1" CCC[C@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CC(O)CN2)CC1)C(O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCSSCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C)C(N)=O CCCC(NC(=O)C(CCCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C1(NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C2CC(O)CN2)CC1)C(O)NCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NCCOCCOCCOCC(=O)NC(CCCCNC(=O)CCSSCCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C)C(N)=O ULFSYRDWRTZRQH-UMXSNFMESA-N . PDC_02031 cCPP-CBT Investigative . 2532.962 . C127H166N28O26S 849.38 2531.224878 3.4773 182 26 31 46 "InChI=1S/C127H166N28O26S/c1-68-94(61-127(173)105(179-116(170)71-34-15-12-16-35-71)103-125(8,104(159)101(175-10)99(68)124(127,6)7)95(174-9)60-96-126(103,67-176-96)180-69(2)156)177-117(171)102(100(70-32-13-11-14-33-70)155-122(172)181-123(3,4)5)178-98(158)50-27-49-97(157)136-51-26-25-44-84-107(161)150-89(56-72-62-141-80-40-21-17-36-76(72)80)112(166)147-86(46-29-53-138-119(130)131)108(162)152-91(58-74-64-143-82-42-23-19-38-78(74)82)113(167)149-88(48-31-55-140-121(134)135)110(164)154-93(66-182)115(169)153-92(59-75-65-144-83-43-24-20-39-79(75)83)114(168)148-87(47-30-54-139-120(132)133)109(163)151-90(57-73-63-142-81-41-22-18-37-77(73)81)111(165)146-85(106(160)145-84)45-28-52-137-118(128)129/h11-24,32-43,62-65,84-96,100-103,105,141-144,173,182H,25-31,44-61,66-67H2,1-10H3,(H,136,157)(H,145,160)(H,146,165)(H,147,166)(H,148,168)(H,149,167)(H,150,161)(H,151,163)(H,152,162)(H,153,169)(H,154,164)(H,155,172)(H4,128,129,137)(H4,130,131,138)(H4,132,133,139)(H4,134,135,140)/t84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,100-,101+,102+,103-,105-,125+,126-,127+/m0/s1" [H]N/C(N)=N\CCC[C@@H]1NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CS[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](OC)[C@@]4(C)C(=O)[C@H](OC)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)NC1=O [H]NC(N)=NCCCC1NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CS[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCCNC(=O)CCCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(OC)C4(C)C(=O)C(OC)C(=C2C)C3(C)C)C(NC(=O)OC(C)(C)C)c2ccccc2)NC1=O JVCLVAVNXFDZPE-IRUCNPJBSA-N . PDC_02032 TP1-cCPP-CBT Investigative . 2980.436 . C142H191N35O33S2 1101.7 2978.378496 -0.0451 212 33 39 63 "InChI=1S/C142H191N35O33S2/c1-74-103(65-142(202)116(208-130(199)77-35-15-12-16-36-77)114-140(8,115(184)112(204-10)110(74)139(142,6)7)104(203-9)64-105-141(114,73-205-105)209-75(2)178)206-131(200)113(111(76-33-13-11-14-34-76)177-137(201)210-138(3,4)5)207-109(183)52-27-51-106(179)154-53-26-25-46-91-119(187)171-96(59-78-66-160-87-42-21-17-37-82(78)87)124(192)168-93(48-30-56-157-134(148)149)120(188)173-98(61-80-68-162-89-44-23-19-39-84(80)89)125(193)170-95(50-32-58-159-136(152)153)122(190)175-101(71-211-212-72-102(129(197)198)176-127(195)100(63-108(181)182)165-107(180)70-164-117(185)86(143)41-28-54-155-132(144)145)128(196)174-99(62-81-69-163-90-45-24-20-40-85(81)90)126(194)169-94(49-31-57-158-135(150)151)121(189)172-97(60-79-67-161-88-43-22-18-38-83(79)88)123(191)167-92(118(186)166-91)47-29-55-156-133(146)147/h11-24,33-40,42-45,66-69,86,91-105,111-114,116,160-163,202H,25-32,41,46-65,70-73,143H2,1-10H3,(H,154,179)(H,164,185)(H,165,180)(H,166,186)(H,167,191)(H,168,192)(H,169,194)(H,170,193)(H,171,187)(H,172,189)(H,173,188)(H,174,196)(H,175,190)(H,176,195)(H,177,201)(H,181,182)(H,197,198)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)(H4,152,153,159)/t86-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,111-,112+,113+,114-,116-,140+,141-,142+/m0/s1" [H]N/C(N)=N\CCC[C@H](N[H])C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSC[C@@H]1NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](OC)[C@@]4(C)C(=O)[C@H](OC)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC1=O)C(=O)O [H]NC(N)=NCCCC(N[H])C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CSSCC1NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCCNC(=O)CCCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(OC)C4(C)C(=O)C(OC)C(=C2C)C3(C)C)C(NC(=O)OC(C)(C)C)c2ccccc2)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC1=O)C(=O)O RWAFPJGVGQDAEA-BWEHEFGJSA-N . PDC_02033 TP2-cCPP-CBT Investigative . 3382.884 . C159H221N39O40S2 1278.79 3380.589945 -3.3075 240 40 46 78 "InChI=1S/C159H221N39O40S2/c1-79(2)120(143(222)187-105(55-37-63-176-153(169)170)136(215)197-121(82(5)200)144(223)193-111(75-199)141(220)181-81(4)129(208)192-110(146(225)226)68-117(204)205)195-145(224)122(83(6)201)196-130(209)95(160)76-239-240-77-112-142(221)191-109(67-90-74-180-99-49-29-25-45-94(90)99)140(219)185-103(53-35-61-174-151(165)166)134(213)189-107(65-88-72-178-97-47-27-23-43-92(88)97)137(216)183-101(51-33-59-172-149(161)162)131(210)182-100(132(211)188-106(64-87-71-177-96-46-26-22-42-91(87)96)138(217)184-102(52-34-60-173-150(163)164)133(212)190-108(66-89-73-179-98-48-28-24-44-93(89)98)139(218)186-104(135(214)194-112)54-36-62-175-152(167)168)50-30-31-58-171-116(203)56-32-57-118(206)235-125(123(85-38-18-16-19-39-85)198-154(229)238-155(8,9)10)148(228)234-113-70-159(230)128(236-147(227)86-40-20-17-21-41-86)126-157(13,127(207)124(232-15)119(80(113)3)156(159,11)12)114(231-14)69-115-158(126,78-233-115)237-84(7)202/h16-29,38-49,71-74,79,81-83,95,100-115,120-126,128,177-180,199-201,230H,30-37,50-70,75-78,160H2,1-15H3,(H,171,203)(H,181,220)(H,182,210)(H,183,216)(H,184,217)(H,185,219)(H,186,218)(H,187,222)(H,188,211)(H,189,213)(H,190,212)(H,191,221)(H,192,208)(H,193,223)(H,194,214)(H,195,224)(H,196,209)(H,197,215)(H,198,229)(H,204,205)(H,225,226)(H4,161,162,172)(H4,163,164,173)(H4,165,166,174)(H4,167,168,175)(H4,169,170,176)/t81-,82+,83+,95-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115+,120-,121-,122-,123-,124+,125+,126-,128-,157+,158-,159+/m0/s1" [H]N/C(N)=N\CCC[C@@H]1NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CSSC[C@H](N[H])C(=O)N[C@]([H])(C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CO[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O[H])C(C)C)[C@@H](C)O[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](OC)[C@@]4(C)C(=O)[C@H](OC)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)NC1=O [H]NC(N)=NCCCC1NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CSSCC(N[H])C(=O)NC([H])(C(=O)NC(C(=O)NC(CCCN=C(N)N[H])C(=O)NC([H])(C(=O)NC(CO[H])C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O)C(C)O[H])C(C)C)C(C)O[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CCCCNC(=O)CCCC(=O)OC(C(=O)OC2CC3(O)C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(OC)C4(C)C(=O)C(OC)C(=C2C)C3(C)C)C(NC(=O)OC(C)(C)C)c2ccccc2)NC1=O MLZCXWJFWYJUIN-GQOJZVBQSA-N . PDC_02034 R-C12-1 Investigative . 3416.115 . C156H256N46O38S 1374.88 3413.923439 -6.97278 241 53 43 121 "InChI=1S/C156H256N46O38S/c1-14-17-18-19-20-21-22-23-30-56-119(207)184-99(50-36-65-172-151(157)158)131(219)179-82-120(208)185-112(78-95-80-178-98-48-32-31-47-97(95)98)143(231)197-110(76-93-43-26-24-27-44-93)142(230)192-101(51-37-66-173-152(159)160)132(220)181-90(10)128(216)188-108(63-73-241-13)140(228)190-105(55-41-70-177-156(167)168)137(225)200-115(83-203)146(234)202-124(89(9)16-3)148(236)183-92(12)130(218)187-103(53-39-68-175-154(163)164)135(223)196-111(77-94-45-28-25-29-46-94)145(233)201-123(88(8)15-2)147(235)182-91(11)129(217)186-102(52-38-67-174-153(161)162)134(222)193-106(59-61-121(209)210)138(226)189-104(54-40-69-176-155(165)166)136(224)195-109(74-86(4)5)141(229)191-100(49-33-34-64-170-117(205)57-35-58-118(206)171-71-42-72-239-150-127(215)126(214)125(213)116(84-204)240-150)133(221)194-107(60-62-122(211)212)139(227)198-113(79-96-81-169-85-180-96)144(232)199-114(149(237)238)75-87(6)7/h24-29,31-32,43-48,80-81,85-92,99-116,123-127,150,178,203-204,213-215H,14-23,30,33-42,49-79,82-84H2,1-13H3,(H,169,180)(H,170,205)(H,171,206)(H,179,219)(H,181,220)(H,182,235)(H,183,236)(H,184,207)(H,185,208)(H,186,217)(H,187,218)(H,188,216)(H,189,226)(H,190,228)(H,191,229)(H,192,230)(H,193,222)(H,194,221)(H,195,224)(H,196,223)(H,197,231)(H,198,227)(H,199,232)(H,200,225)(H,201,233)(H,202,234)(H,209,210)(H,211,212)(H,237,238)(H4,157,158,172)(H4,159,160,173)(H4,161,162,174)(H4,163,164,175)(H4,165,166,176)(H4,167,168,177)/t88?,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,123?,124?,125-,126?,127-,150-/m1/s1" [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCOC1OC(CO)C(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC BGOPHYBXXKGUCB-NAUKZVKISA-N . PDC_02035 R-C12-2 Investigative . 3416.115 . C156H256N46O38S 1374.88 3413.923439 -6.97278 241 53 43 121 "InChI=1S/C156H256N46O38S/c1-14-17-18-19-20-21-22-23-30-56-119(207)184-99(50-36-65-172-151(157)158)131(219)179-82-120(208)185-112(78-95-80-178-98-48-32-31-47-97(95)98)143(231)197-110(76-93-43-26-24-27-44-93)142(230)191-101(51-37-66-173-152(159)160)132(220)181-90(10)128(216)188-108(63-73-241-13)140(228)190-105(55-41-70-177-156(167)168)137(225)200-115(83-203)146(234)202-124(89(9)16-3)148(236)183-92(12)130(218)187-103(53-39-68-175-154(163)164)136(224)196-111(77-94-45-28-25-29-46-94)145(233)201-123(88(8)15-2)147(235)182-91(11)129(217)186-102(52-38-67-174-153(161)162)133(221)193-106(59-61-121(209)210)138(226)189-100(49-33-34-64-170-117(205)57-35-58-118(206)171-71-42-72-239-150-127(215)126(214)125(213)116(84-204)240-150)135(223)195-109(74-86(4)5)141(229)192-104(54-40-69-176-155(165)166)134(222)194-107(60-62-122(211)212)139(227)198-113(79-96-81-169-85-180-96)144(232)199-114(149(237)238)75-87(6)7/h24-29,31-32,43-48,80-81,85-92,99-116,123-127,150,178,203-204,213-215H,14-23,30,33-42,49-79,82-84H2,1-13H3,(H,169,180)(H,170,205)(H,171,206)(H,179,219)(H,181,220)(H,182,235)(H,183,236)(H,184,207)(H,185,208)(H,186,217)(H,187,218)(H,188,216)(H,189,226)(H,190,228)(H,191,230)(H,192,229)(H,193,221)(H,194,222)(H,195,223)(H,196,224)(H,197,231)(H,198,227)(H,199,232)(H,200,225)(H,201,233)(H,202,234)(H,209,210)(H,211,212)(H,237,238)(H4,157,158,172)(H4,159,160,173)(H4,161,162,174)(H4,163,164,175)(H4,165,166,176)(H4,167,168,177)/t88?,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,123?,124?,125-,126?,127-,150-/m1/s1" [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCOC1OC(CO)C(O)C(O)C1O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC SUAUFLUNCFISKD-NAUKZVKISA-N . PDC_02036 R-C12-3 Investigative . 3416.115 . C156H256N46O38S 1374.88 3413.923439 -6.97278 241 53 43 121 "InChI=1S/C156H256N46O38S/c1-14-17-18-19-20-21-22-23-30-56-119(207)184-99(50-36-65-172-151(157)158)131(219)179-82-120(208)185-112(78-95-80-178-98-48-32-31-47-97(95)98)143(231)197-110(76-93-43-26-24-27-44-93)142(230)191-101(51-37-66-173-152(159)160)132(220)181-90(10)128(216)188-108(63-73-241-13)140(228)190-105(55-41-70-177-156(167)168)137(225)200-115(83-203)146(234)202-124(89(9)16-3)148(236)183-92(12)130(218)187-102(52-38-67-174-153(161)162)135(223)196-111(77-94-45-28-25-29-46-94)145(233)201-123(88(8)15-2)147(235)182-91(11)129(217)186-100(49-33-34-64-170-117(205)57-35-58-118(206)171-71-42-72-239-150-127(215)126(214)125(213)116(84-204)240-150)133(221)193-106(59-61-121(209)210)138(226)189-104(54-40-69-176-155(165)166)136(224)195-109(74-86(4)5)141(229)192-103(53-39-68-175-154(163)164)134(222)194-107(60-62-122(211)212)139(227)198-113(79-96-81-169-85-180-96)144(232)199-114(149(237)238)75-87(6)7/h24-29,31-32,43-48,80-81,85-92,99-116,123-127,150,178,203-204,213-215H,14-23,30,33-42,49-79,82-84H2,1-13H3,(H,169,180)(H,170,205)(H,171,206)(H,179,219)(H,181,220)(H,182,235)(H,183,236)(H,184,207)(H,185,208)(H,186,217)(H,187,218)(H,188,216)(H,189,226)(H,190,228)(H,191,230)(H,192,229)(H,193,221)(H,194,222)(H,195,224)(H,196,223)(H,197,231)(H,198,227)(H,199,232)(H,200,225)(H,201,233)(H,202,234)(H,209,210)(H,211,212)(H,237,238)(H4,157,158,172)(H4,159,160,173)(H4,161,162,174)(H4,163,164,175)(H4,165,166,176)(H4,167,168,177)/t88?,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,123?,124?,125-,126?,127-,150-/m1/s1" [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCOC1OC(CO)C(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC GHXDOSLHRRWKOK-NAUKZVKISA-N . PDC_02037 R-C12-4 Investigative . 3416.115 . C156H256N46O38S 1374.88 3413.923439 -6.97278 241 53 43 121 "InChI=1S/C156H256N46O38S/c1-14-17-18-19-20-21-22-23-30-56-119(207)184-99(50-36-65-172-151(157)158)131(219)179-82-120(208)185-112(78-95-80-178-98-48-32-31-47-97(95)98)143(231)197-110(76-93-43-26-24-27-44-93)142(230)191-101(51-37-66-173-152(159)160)132(220)181-90(10)128(216)188-108(63-73-241-13)140(228)190-105(55-41-70-177-156(167)168)137(225)200-115(83-203)146(234)202-124(89(9)16-3)148(236)183-91(11)129(217)186-100(49-33-34-64-170-117(205)57-35-58-118(206)171-71-42-72-239-150-127(215)126(214)125(213)116(84-204)240-150)135(223)196-111(77-94-45-28-25-29-46-94)145(233)201-123(88(8)15-2)147(235)182-92(12)130(218)187-102(52-38-67-174-153(161)162)133(221)193-106(59-61-121(209)210)138(226)189-104(54-40-69-176-155(165)166)136(224)195-109(74-86(4)5)141(229)192-103(53-39-68-175-154(163)164)134(222)194-107(60-62-122(211)212)139(227)198-113(79-96-81-169-85-180-96)144(232)199-114(149(237)238)75-87(6)7/h24-29,31-32,43-48,80-81,85-92,99-116,123-127,150,178,203-204,213-215H,14-23,30,33-42,49-79,82-84H2,1-13H3,(H,169,180)(H,170,205)(H,171,206)(H,179,219)(H,181,220)(H,182,235)(H,183,236)(H,184,207)(H,185,208)(H,186,217)(H,187,218)(H,188,216)(H,189,226)(H,190,228)(H,191,230)(H,192,229)(H,193,221)(H,194,222)(H,195,224)(H,196,223)(H,197,231)(H,198,227)(H,199,232)(H,200,225)(H,201,233)(H,202,234)(H,209,210)(H,211,212)(H,237,238)(H4,157,158,172)(H4,159,160,173)(H4,161,162,174)(H4,163,164,175)(H4,165,166,176)(H4,167,168,177)/t88?,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,123?,124?,125-,126?,127-,150-/m1/s1" [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCOC1OC(CO)C(O)C(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC RAPWLGAOTYIGJR-NAUKZVKISA-N . PDC_02038 R-C12-5 Investigative . 3416.115 . C156H256N46O38S 1374.88 3413.923439 -6.97278 241 53 43 121 "InChI=1S/C156H256N46O38S/c1-14-17-18-19-20-21-22-23-30-56-119(207)184-99(50-36-65-172-151(157)158)131(219)179-82-120(208)185-112(78-95-80-178-98-48-32-31-47-97(95)98)143(231)197-110(76-93-43-26-24-27-44-93)142(230)191-101(51-37-66-173-152(159)160)132(220)181-90(10)128(216)188-108(63-73-241-13)140(228)189-100(49-33-34-64-170-117(205)57-35-58-118(206)171-71-42-72-239-150-127(215)126(214)125(213)116(84-204)240-150)137(225)200-115(83-203)146(234)202-124(89(9)16-3)148(236)183-92(12)130(218)187-103(53-39-68-175-154(163)164)135(223)196-111(77-94-45-28-25-29-46-94)145(233)201-123(88(8)15-2)147(235)182-91(11)129(217)186-102(52-38-67-174-153(161)162)133(221)193-106(59-61-121(209)210)138(226)190-105(55-41-70-177-156(167)168)136(224)195-109(74-86(4)5)141(229)192-104(54-40-69-176-155(165)166)134(222)194-107(60-62-122(211)212)139(227)198-113(79-96-81-169-85-180-96)144(232)199-114(149(237)238)75-87(6)7/h24-29,31-32,43-48,80-81,85-92,99-116,123-127,150,178,203-204,213-215H,14-23,30,33-42,49-79,82-84H2,1-13H3,(H,169,180)(H,170,205)(H,171,206)(H,179,219)(H,181,220)(H,182,235)(H,183,236)(H,184,207)(H,185,208)(H,186,217)(H,187,218)(H,188,216)(H,189,228)(H,190,226)(H,191,230)(H,192,229)(H,193,221)(H,194,222)(H,195,224)(H,196,223)(H,197,231)(H,198,227)(H,199,232)(H,200,225)(H,201,233)(H,202,234)(H,209,210)(H,211,212)(H,237,238)(H4,157,158,172)(H4,159,160,173)(H4,161,162,174)(H4,163,164,175)(H4,165,166,176)(H4,167,168,177)/t88?,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,123?,124?,125-,126?,127-,150-/m1/s1" [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCOC1OC(CO)C(O)C(O)C1O)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC CJLVNBYBBYNWPW-NAUKZVKISA-N . PDC_02039 R-C12-6 Investigative . 3416.115 . C156H256N46O38S 1374.88 3413.923439 -6.97278 241 53 43 121 "InChI=1S/C156H256N46O38S/c1-14-17-18-19-20-21-22-23-30-56-119(207)184-99(50-36-65-172-151(157)158)131(219)179-82-120(208)185-112(78-95-80-178-98-48-32-31-47-97(95)98)143(231)197-110(76-93-43-26-24-27-44-93)142(230)191-100(49-33-34-64-170-117(205)57-35-58-118(206)171-71-42-72-239-150-127(215)126(214)125(213)116(84-204)240-150)132(220)181-90(10)128(216)188-108(63-73-241-13)140(228)190-105(55-41-70-177-156(167)168)137(225)200-115(83-203)146(234)202-124(89(9)16-3)148(236)183-92(12)130(218)187-102(52-38-67-174-153(161)162)135(223)196-111(77-94-45-28-25-29-46-94)145(233)201-123(88(8)15-2)147(235)182-91(11)129(217)186-101(51-37-66-173-152(159)160)133(221)193-106(59-61-121(209)210)138(226)189-104(54-40-69-176-155(165)166)136(224)195-109(74-86(4)5)141(229)192-103(53-39-68-175-154(163)164)134(222)194-107(60-62-122(211)212)139(227)198-113(79-96-81-169-85-180-96)144(232)199-114(149(237)238)75-87(6)7/h24-29,31-32,43-48,80-81,85-92,99-116,123-127,150,178,203-204,213-215H,14-23,30,33-42,49-79,82-84H2,1-13H3,(H,169,180)(H,170,205)(H,171,206)(H,179,219)(H,181,220)(H,182,235)(H,183,236)(H,184,207)(H,185,208)(H,186,217)(H,187,218)(H,188,216)(H,189,226)(H,190,228)(H,191,230)(H,192,229)(H,193,221)(H,194,222)(H,195,224)(H,196,223)(H,197,231)(H,198,227)(H,199,232)(H,200,225)(H,201,233)(H,202,234)(H,209,210)(H,211,212)(H,237,238)(H4,157,158,172)(H4,159,160,173)(H4,161,162,174)(H4,163,164,175)(H4,165,166,176)(H4,167,168,177)/t88?,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,123?,124?,125-,126?,127-,150-/m1/s1" [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC [H]C(NC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCCC(=O)NCCCOC1OC(CO)C(O)C(O)C1O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC QQUPIYHMAAUOCG-NAUKZVKISA-N . PDC_02040 R-C12-7 Investigative . 3416.115 . C156H256N46O38S 1374.88 3413.923439 -6.97278 241 53 43 121 "InChI=1S/C156H256N46O38S/c1-14-17-18-19-20-21-22-23-30-56-119(207)184-99(49-33-34-64-170-117(205)57-35-58-118(206)171-71-42-72-239-150-127(215)126(214)125(213)116(84-204)240-150)131(219)179-82-120(208)185-112(78-95-80-178-98-48-32-31-47-97(95)98)143(231)197-110(76-93-43-26-24-27-44-93)142(230)191-100(50-36-65-172-151(157)158)132(220)181-90(10)128(216)188-108(63-73-241-13)140(228)190-105(55-41-70-177-156(167)168)137(225)200-115(83-203)146(234)202-124(89(9)16-3)148(236)183-92(12)130(218)187-102(52-38-67-174-153(161)162)135(223)196-111(77-94-45-28-25-29-46-94)145(233)201-123(88(8)15-2)147(235)182-91(11)129(217)186-101(51-37-66-173-152(159)160)133(221)193-106(59-61-121(209)210)138(226)189-104(54-40-69-176-155(165)166)136(224)195-109(74-86(4)5)141(229)192-103(53-39-68-175-154(163)164)134(222)194-107(60-62-122(211)212)139(227)198-113(79-96-81-169-85-180-96)144(232)199-114(149(237)238)75-87(6)7/h24-29,31-32,43-48,80-81,85-92,99-116,123-127,150,178,203-204,213-215H,14-23,30,33-42,49-79,82-84H2,1-13H3,(H,169,180)(H,170,205)(H,171,206)(H,179,219)(H,181,220)(H,182,235)(H,183,236)(H,184,207)(H,185,208)(H,186,217)(H,187,218)(H,188,216)(H,189,226)(H,190,228)(H,191,230)(H,192,229)(H,193,221)(H,194,222)(H,195,224)(H,196,223)(H,197,231)(H,198,227)(H,199,232)(H,200,225)(H,201,233)(H,202,234)(H,209,210)(H,211,212)(H,237,238)(H4,157,158,172)(H4,159,160,173)(H4,161,162,174)(H4,163,164,175)(H4,165,166,176)(H4,167,168,177)/t88?,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116-,123?,124?,125-,126?,127-,150-/m1/s1" [H]C(NC(=O)C(CCCCNC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC [H]C(NC(=O)C(CCCCNC(=O)CCCC(=O)NCCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C([H])(C)CC)C([H])(C)CC YKBZRHWGKQVYEM-NAUKZVKISA-N . PDC_02041 FA-P3-PTX Investigative . 3764.551 . C188H272N40O40S 1292.53 3762.020025 2.9093 269 37 53 113 "InChI=1S/C188H272N40O40S/c1-104(2)90-131(156(195)236)216-169(248)134(93-107(7)8)221-176(255)148(109(11)12)224-174(253)138(102-269-140-97-144(233)228(178(140)257)89-51-25-38-74-145(234)266-152(149(116-60-32-22-33-61-116)225-159(238)117-62-34-23-35-63-117)181(261)265-139-99-188(262)155(267-180(260)119-64-36-24-37-65-119)153-186(18,141(231)98-142-187(153,103-263-142)268-112(15)230)154(235)151(264-111(14)229)146(110(139)13)185(188,16)17)222-167(246)126(70-43-49-85-193)209-160(239)122(66-39-45-81-189)211-168(247)133(92-106(5)6)217-164(243)124(68-41-47-83-191)208-163(242)128(72-52-87-201-182(196)197)213-171(250)136(95-114-56-28-20-29-57-114)220-172(251)137(96-115-58-30-21-31-59-115)219-165(244)125(69-42-48-84-192)207-161(240)123(67-40-46-82-190)212-170(249)135(94-113-54-26-19-27-55-113)218-166(245)129(73-53-88-202-183(198)199)210-162(241)127(71-44-50-86-194)214-175(254)147(108(9)10)223-173(252)132(91-105(3)4)206-143(232)80-79-130(179(258)259)215-158(237)118-75-77-120(78-76-118)203-100-121-101-204-157-150(205-121)177(256)227-184(200)226-157/h19-24,26-37,54-65,75-78,101,104-109,122-142,147-149,151-153,155,203,231,262H,25,38-53,66-74,79-100,102-103,189-194H2,1-18H3,(H2,195,236)(H,206,232)(H,207,240)(H,208,242)(H,209,239)(H,210,241)(H,211,247)(H,212,249)(H,213,250)(H,214,254)(H,215,237)(H,216,248)(H,217,243)(H,218,245)(H,219,244)(H,220,251)(H,221,255)(H,222,246)(H,223,252)(H,224,253)(H,225,238)(H,258,259)(H4,196,197,201)(H4,198,199,202)(H3,200,204,226,227,256)/t122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140?,141-,142+,147-,148-,149-,151+,152+,153-,155-,186+,187-,188+/m0/s1" CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN4C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCCCCN3C(=O)CC(SCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc4ccccc4)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O)C(C)C)C3=O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C DAAVNUFLGLBZAG-FLEUDODYSA-N . PDC_02042 FA-P7-PTX Investigative . 3932.635 . C188H272N52O40S 1517.81 3930.056913 -3.12376 281 45 53 113 "InChI=1S/C188H272N52O40S/c1-98(2)84-125(150(189)248)228-163(260)128(87-101(7)8)233-170(267)142(103(11)12)236-168(265)132(96-281-134-91-138(245)240(172(134)269)83-39-25-38-68-139(246)278-146(143(110-54-32-22-33-55-110)237-153(250)111-56-34-23-35-57-111)175(273)277-133-93-188(274)149(279-174(272)113-58-36-24-37-59-113)147-186(18,135(243)92-136-187(147,97-275-136)280-106(15)242)148(247)145(276-105(14)241)140(104(133)13)185(188,16)17)234-161(258)122(66-46-81-213-182(202)203)222-154(251)116(60-40-75-207-176(190)191)223-162(259)127(86-100(5)6)229-158(255)119(63-43-78-210-179(196)197)219-155(252)118(62-42-77-209-178(194)195)225-165(262)130(89-108-50-28-20-29-51-108)232-166(263)131(90-109-52-30-21-31-53-109)231-160(257)120(64-44-79-211-180(198)199)220-156(253)117(61-41-76-208-177(192)193)224-164(261)129(88-107-48-26-19-27-49-107)230-159(256)121(65-45-80-212-181(200)201)221-157(254)123(67-47-82-214-183(204)205)226-169(266)141(102(9)10)235-167(264)126(85-99(3)4)218-137(244)74-73-124(173(270)271)227-152(249)112-69-71-114(72-70-112)215-94-115-95-216-151-144(217-115)171(268)239-184(206)238-151/h19-24,26-37,48-59,69-72,95,98-103,116-136,141-143,145-147,149,215,243,274H,25,38-47,60-68,73-94,96-97H2,1-18H3,(H2,189,248)(H,218,244)(H,219,252)(H,220,253)(H,221,254)(H,222,251)(H,223,259)(H,224,261)(H,225,262)(H,226,266)(H,227,249)(H,228,260)(H,229,255)(H,230,256)(H,231,257)(H,232,263)(H,233,267)(H,234,258)(H,235,264)(H,236,265)(H,237,250)(H,270,271)(H4,190,191,207)(H4,192,193,208)(H4,194,195,209)(H4,196,197,210)(H4,198,199,211)(H4,200,201,212)(H4,202,203,213)(H4,204,205,214)(H3,206,216,238,239,268)/t116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134?,135-,136+,141-,142-,143-,145+,146+,147-,149-,186+,187-,188+/m0/s1" CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN4C(=O)CC(SC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCCCCN3C(=O)CC(SCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc4ccccc4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc4ccccc4)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(N)=O)C(C)C)C3=O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C UXFCOJSNQNWADO-GWYSWULDSA-N . PDC_02043 SAL2-Aoa-Thr-OH Investigative . 508.325 . C21H22BrN3O7 157.55 507.0641121 2.0978 32 5 7 10 "InChI=1S/C21H22BrN3O7/c1-11(25-32-10-18(28)24-19(12(2)26)21(30)31)13-3-6-15(7-4-13)23-20(29)16-9-14(22)5-8-17(16)27/h3-9,12,19,26-27H,10H2,1-2H3,(H,23,29)(H,24,28)(H,30,31)/b25-11-/t12-,19+/m1/s1" [H]O[C@H](C)[C@]([H])(NC(=O)CO/N=C(/C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(=O)O [H]OC(C)C([H])(NC(=O)CON=C(C)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1)C(=O)O OYELQDMHJLPDBJ-GUVTYOFWSA-N . PDC_02044 SAL2-Aoa-Gly-OH Investigative . 464.272 . C19H18BrN3O6 137.32 463.0378974 2.3484 29 4 6 8 "InChI=1S/C19H18BrN3O6/c1-11(23-29-10-17(25)21-9-18(26)27)12-2-5-14(6-3-12)22-19(28)15-8-13(20)4-7-16(15)24/h2-8,24H,9-10H2,1H3,(H,21,25)(H,22,28)(H,26,27)/b23-11-" C/C(=N/OCC(=O)NCC(=O)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 CC(=NOCC(=O)NCC(=O)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 HYYRJZGAHBYHAD-KSEXSDGBSA-N . PDC_02045 Boc-Phe-Pro-AZT Investigative . 611.656 . C29H37N7O8 191.28 611.2703611 2.3131 44 2 10 9 "InChI=1S/C29H37N7O8/c1-17-15-36(27(40)32-24(17)37)23-14-19(33-34-30)22(43-23)16-42-26(39)21-11-8-12-35(21)25(38)20(13-18-9-6-5-7-10-18)31-28(41)44-29(2,3)4/h5-7,9-10,15,19-23H,8,11-14,16H2,1-4H3,(H,31,41)(H,32,37,40)/t19-,20-,21-,22+,23+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O XACJJTIBLOVPPT-IACLWVNRSA-N . PDC_02046 Fmoc-Phe-Pro-AZT Investigative . 777.791 . C40H39N7O10 217.58 777.2758404 4.4637 57 2 12 11 "InChI=1S/C40H39N7O10/c1-23-20-47(38(51)43-35(23)48)34-19-30(44-45-41)33(56-34)22-54-37(50)32-16-9-17-46(32)36(49)31(18-24-10-3-2-4-11-24)42-39(52)57-40(53)55-21-29-27-14-7-5-12-25(27)26-13-6-8-15-28(26)29/h2-8,10-15,20,29-34H,9,16-19,21-22H2,1H3,(H,42,52)(H,43,48,51)/t30-,31-,32-,33+,34+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OC(=O)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)OC(=O)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O QYRSTIUIXHECAV-KSVMHDQPSA-N . PDC_02047 Z-Phe-Pro-AZT Investigative . 645.673 . C32H35N7O8 191.28 645.2547111 2.7148 47 2 10 11 "InChI=1S/C32H35N7O8/c1-20-17-39(31(43)35-28(20)40)27-16-23(36-37-33)26(47-27)19-45-30(42)25-13-8-14-38(25)29(41)24(15-21-9-4-2-5-10-21)34-32(44)46-18-22-11-6-3-7-12-22/h2-7,9-12,17,23-27H,8,13-16,18-19H2,1H3,(H,34,44)(H,35,40,43)/t23-,24-,25-,26+,27+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O AHUUWWAZLKKTFH-AFTJIJFZSA-N . PDC_02048 Qnc-Phe-Pro-AZT Investigative . 666.695 . C34H34N8O7 194.94 666.2550454 2.7666 49 2 10 10 "InChI=1S/C34H34N8O7/c1-20-18-42(34(47)38-30(20)43)29-17-25(39-40-35)28(49-29)19-48-33(46)27-12-7-15-41(27)32(45)26(16-21-8-3-2-4-9-21)37-31(44)24-14-13-22-10-5-6-11-23(22)36-24/h2-6,8-11,13-14,18,25-29H,7,12,15-17,19H2,1H3,(H,37,44)(H,38,43,47)/t25-,26-,27-,28+,29+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4ccccc4n3)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)c3ccc4ccccc4n3)O2)c(=O)[nH]c1=O HZRBRKLAQIUHHA-OTJWULCMSA-N . PDC_02049 Boc-Asn-Phe-Pro-AZT Investigative . 725.76 . C33H43N9O10 263.47 725.3132886 0.6733 52 4 12 13 "InChI=1S/C33H43N9O10/c1-18-16-42(31(48)38-27(18)44)26-15-20(39-40-35)24(51-26)17-50-30(47)23-11-8-12-41(23)29(46)22(13-19-9-6-5-7-10-19)36-28(45)21(14-25(34)43)37-32(49)52-33(2,3)4/h5-7,9-10,16,20-24,26H,8,11-15,17H2,1-4H3,(H2,34,43)(H,36,45)(H,37,49)(H,38,44,48)/t20-,21-,22-,23-,24+,26+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O NQEWZSVUWZICNV-IKCYPONRSA-N . PDC_02050 Fmoc-Asn-Phe-Pro-AZT Investigative . 847.886 . C43H45N9O10 263.47 847.3289386 2.6873 62 4 12 15 "InChI=1S/C43H45N9O10/c1-24-21-52(42(58)48-38(24)54)37-20-31(49-50-45)35(62-37)23-60-41(57)34-16-9-17-51(34)40(56)33(18-25-10-3-2-4-11-25)46-39(55)32(19-36(44)53)47-43(59)61-22-30-28-14-7-5-12-26(28)27-13-6-8-15-29(27)30/h2-8,10-15,21,30-35,37H,9,16-20,22-23H2,1H3,(H2,44,53)(H,46,55)(H,47,59)(H,48,54,58)/t31-,32-,33-,34-,35+,37+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(CC(N)=O)NC(=O)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O MZVPDVBEYBMXAM-PIBBGRFPSA-N . PDC_02051 Qnc-Asn-Phe-Pro-AZT Investigative . 780.799 . C38H40N10O9 267.13 780.2979729 1.1268 57 4 12 14 "InChI=1S/C38H40N10O9/c1-21-19-48(38(55)44-33(21)50)32-18-26(45-46-40)30(57-32)20-56-37(54)29-12-7-15-47(29)36(53)28(16-22-8-3-2-4-9-22)43-35(52)27(17-31(39)49)42-34(51)25-14-13-23-10-5-6-11-24(23)41-25/h2-6,8-11,13-14,19,26-30,32H,7,12,15-18,20H2,1H3,(H2,39,49)(H,42,51)(H,43,52)(H,44,50,55)/t26-,27-,28-,29-,30+,32+/m0/s1" Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc4ccccc4n3)O2)c(=O)[nH]c1=O Cc1cn(C2CC([N-][N+]#N)C(COC(=O)C3CCCN3C(=O)C(Cc3ccccc3)NC(=O)C(CC(N)=O)NC(=O)c3ccc4ccccc4n3)O2)c(=O)[nH]c1=O OHTCAKUNRLRWQM-QAELEWMSSA-N . PDC_02052 Boc-Phe-Pro-Ile-AZT Investigative . 724.816 . C35H48N8O9 220.38 724.3544251 2.844 52 3 11 13 "InChI=1S/C35H48N8O9/c1-7-20(2)28(32(47)50-19-26-23(40-41-36)17-27(51-26)43-18-21(3)29(44)39-33(43)48)38-30(45)25-14-11-15-42(25)31(46)24(16-22-12-9-8-10-13-22)37-34(49)52-35(4,5)6/h8-10,12-13,18,20,23-28H,7,11,14-17,19H2,1-6H3,(H,37,49)(H,38,45)(H,39,44,48)/t20-,23-,24-,25-,26+,27+,28-/m0/s1" [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)(C(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1[N-][N+]#N)[C@@H](C)CC [H]C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)(C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1[N-][N+]#N)C(C)CC DRCCUVGNKLNVMH-SVFFNFDZSA-N . PDC_02053 NIA-D1 Investigative . 2444.718 . C111H164N31O32+ 983.35 2443.215319 -7.7808 174 31 34 79 "InChI=1S/C111H163N31O32/c1-57(2)41-72(133-104(166)83-23-17-39-141(83)108(170)80(44-60(7)8)135-97(159)74(43-59(5)6)126-89(151)54-139-40-37-119-111(139)142(173)174)93(155)121-53-88(150)124-73(42-58(3)4)96(158)123-61(9)92(154)120-52-87(149)125-78(49-86(114)148)101(163)131-76(46-65-27-31-68(146)32-28-65)99(161)137-82(55-143)103(165)129-71(21-14-15-35-112)107(169)140-38-18-24-84(140)105(167)138-91(62(10)144)106(168)134-79(50-90(152)153)102(164)127-69(22-16-36-118-110(115)116)94(156)128-70(33-34-85(113)147)95(157)130-75(45-64-25-29-67(145)30-26-64)98(160)132-77(48-66-51-117-56-122-66)100(162)136-81(109(171)172)47-63-19-12-11-13-20-63/h11-13,19-20,25-32,37,40,51,56-62,69-84,91,143-144H,14-18,21-24,33-36,38-39,41-50,52-55,112H2,1-10H3,(H31-,113,114,115,116,117,118,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,171,172,173,174)/p+1/t61-,62+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,91-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CC(=O)N[H])NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cn1ccnc1[N+](=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O[H] [H]NCCCCC(NC(=O)C(CO[H])NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CC(=O)N[H])NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cn1ccnc1[N+](=O)O)C(=O)N1CCCC1C(=O)NC([H])(C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O[H] VYTSMDKDDINKQC-DHNAFNFKSA-O . PDC_02054 IBF-HYD-GFFpY Investigative . 920.953 . C49H53N4O12P 246.76 920.3397598 5.0626 66 7 9 22 "InChI=1S/C49H53N4O12P/c1-31(2)26-35-14-18-37(19-15-35)32(3)49(60)64-39-24-20-38(21-25-39)45(55)50-30-44(54)51-41(27-33-10-6-4-7-11-33)46(56)52-42(28-34-12-8-5-9-13-34)47(57)53-43(48(58)59)29-36-16-22-40(23-17-36)65-66(61,62)63/h4-25,31-32,41-43H,26-30H2,1-3H3,(H,50,55)(H,51,54)(H,52,56)(H,53,57)(H,58,59)(H2,61,62,63)/t32?,41-,42-,43-/m0/s1" CC(C)Cc1ccc(C(C)C(=O)Oc2ccc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)O)cc2)cc1 CC(C)Cc1ccc(C(C)C(=O)Oc2ccc(C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccc(OP(=O)(O)O)cc3)C(=O)O)cc2)cc1 PZHBJYJQNWLDEP-NVUHBIHISA-N . PDC_02055 FLCpOH-TP10-7-NH₂ Investigative . 2611.173 . C124H202F2N32O27 894.73 2609.538526 -0.7189 185 27 36 92 "InChI=1S/C124H202F2N32O27/c1-21-74(14)102(152-100(164)61-134-98(162)60-136-107(168)91(57-79-41-44-81(159)45-42-79)146-113(174)88(52-69(4)5)141-99(163)62-135-105(166)77(17)139-97(161)39-32-40-101(165)185-124(63-156-67-132-65-137-156,64-157-68-133-66-138-157)82-46-43-80(125)58-83(82)126)117(178)148-92(59-96(131)160)114(175)144-86(36-26-30-49-129)111(172)153-103(75(15)22-2)118(179)149-93(55-72(10)11)120(181)158-51-33-38-95(158)116(177)147-89(53-70(6)7)112(173)140-78(18)106(167)142-84(34-24-28-47-127)108(169)145-90(54-71(8)9)115(176)155-123(19,20)122(184)151-87(37-27-31-50-130)109(170)143-85(35-25-29-48-128)110(171)154-104(76(16)23-3)119(180)150-94(121(182)183)56-73(12)13/h41-46,58,65-78,84-95,102-104,159H,21-40,47-57,59-64,127-130H2,1-20H3,(H2,131,160)(H,134,162)(H,135,166)(H,136,168)(H,139,161)(H,140,173)(H,141,163)(H,142,167)(H,143,170)(H,144,175)(H,145,169)(H,146,174)(H,147,177)(H,148,178)(H,149,179)(H,150,180)(H,151,184)(H,152,164)(H,153,172)(H,154,171)(H,155,176)(H,182,183)/t74-,75-,76-,77-,78-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC [H]NCCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(C)CC)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)O)C(C)CC YGEJXZZTYRCQMS-IBQOCNPQSA-N . PDC_02056 FLCpOH-TP10-NH₂ Investigative . 2641.203 . C124H204F2N34O27 938.41 2639.560324 -2.6899 187 29 37 95 "InChI=1S/C124H204F2N34O27/c1-22-72(14)102(156-100(166)59-135-98(164)58-137-111(174)94(55-80-40-43-82(161)44-41-80)153-118(181)90(51-68(6)7)145-99(165)60-136-106(169)75(17)140-97(163)38-33-39-101(167)187-124(61-159-65-133-63-138-159,62-160-66-134-64-139-160)83-45-42-81(125)56-84(83)126)121(184)155-95(57-96(131)162)120(183)149-88(37-28-32-49-130)115(178)158-104(74(16)24-3)123(186)154-93(54-71(12)13)119(182)148-85(34-25-29-46-127)112(175)142-79(21)110(173)152-91(52-69(8)9)116(179)143-76(18)107(170)141-77(19)109(172)151-92(53-70(10)11)117(180)144-78(20)108(171)146-86(35-26-30-47-128)113(176)147-87(36-27-31-48-129)114(177)157-103(73(15)23-2)122(185)150-89(105(132)168)50-67(4)5/h40-45,56,63-79,85-95,102-104,161H,22-39,46-55,57-62,127-130H2,1-21H3,(H2,131,162)(H2,132,168)(H,135,164)(H,136,169)(H,137,174)(H,140,163)(H,141,170)(H,142,175)(H,143,179)(H,144,180)(H,145,165)(H,146,171)(H,147,176)(H,148,182)(H,149,183)(H,150,185)(H,151,172)(H,152,173)(H,153,181)(H,154,186)(H,155,184)(H,156,166)(H,157,177)(H,158,178)/t72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC [H]NCCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCN[H])NC(=O)C(CC(C)C)NC(=O)C([H])(NC(=O)C(CCCCN[H])NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(C)CC)C(C)CC)C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(N)=O)C(C)CC AAPGNHGYUTUTBF-IVMONCOESA-N . PDC_02057 FLCpOH-LFcinB(2-11)-NH₂ Investigative . 1795.07 . C83H113F2N29O13S 686.6 1793.876142 -1.6954 128 20 24 57 "InChI=1S/C83H113F2N29O13S/c1-128-36-31-59(71(88)118)105-72(119)61(22-12-33-97-80(89)90)109-78(125)66(38-50-41-100-57-19-7-5-17-53(50)57)112-76(123)64(29-30-68(87)115)110-79(126)67(39-51-42-101-58-20-8-6-18-54(51)58)111-75(122)63(24-14-35-99-82(93)94)107-74(121)62(23-13-34-98-81(91)92)106-73(120)60(21-9-10-32-86)108-77(124)65(37-49-15-3-2-4-16-49)104-69(116)25-11-26-70(117)127-83(43-113-47-95-45-102-113,44-114-48-96-46-103-114)55-28-27-52(84)40-56(55)85/h2-8,15-20,27-28,40-42,45-48,59-67,100-101H,9-14,21-26,29-39,43-44,86H2,1H3,(H2,87,115)(H2,88,118)(H,104,116)(H,105,119)(H,106,120)(H,107,121)(H,108,124)(H,109,125)(H,110,126)(H,111,122)(H,112,123)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)/t59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCSC)C(N)=O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CCC(=O)N[H])C(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCSC)C(N)=O CKFZIEMLSQLDHS-VEUJIVTASA-N . PDC_02058 "FLCpOH-LFcinB[Nle^1,11]-NH₂" Investigative . 2317.736 . C110H163F2N35O19 878.35 2316.283254 -1.1093 166 27 30 82 "InChI=1S/C110H163F2N35O19/c1-5-7-30-77(133-91(149)40-22-41-93(152)166-110(60-146-64-123-62-131-146,61-147-65-124-63-132-147)73-43-42-70(111)56-74(73)112)95(154)143-87(53-67-26-10-9-11-27-67)104(163)139-80(35-17-20-47-114)98(157)137-82(37-23-49-125-107(117)118)99(158)138-84(39-25-51-127-109(121)122)102(161)144-89(55-69-58-129-76-33-15-13-29-72(69)76)106(165)141-85(44-45-90(116)148)103(162)145-88(54-68-57-128-75-32-14-12-28-71(68)75)105(164)140-83(38-24-50-126-108(119)120)100(159)134-78(31-8-6-2)96(155)135-79(34-16-19-46-113)97(156)136-81(36-18-21-48-115)101(160)142-86(52-66(3)4)94(153)130-59-92(150)151/h9-15,26-29,32-33,42-43,56-58,62-66,77-89,128-129H,5-8,16-25,30-31,34-41,44-55,59-61,113-115H2,1-4H3,(H2,116,148)(H,130,153)(H,133,149)(H,134,159)(H,135,155)(H,136,156)(H,137,157)(H,138,158)(H,139,163)(H,140,164)(H,141,165)(H,142,160)(H,143,154)(H,144,161)(H,145,162)(H,150,151)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC)NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O [H]NCCCCC(NC(=O)C(CCCCN[H])NC(=O)C(CCCC)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)N[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC)NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(=O)NC(CC(C)C)C(=O)NCC(=O)O WSTHKFLHWOKTHN-YNKRMXNASA-N . PDC_02059 FLCpOH-HLopt2-NH₂ Investigative . 2010.389 . C89H134F2N32O16S2 784.13 2009.006505 -4.2303 141 24 29 69 "InChI=1S/C89H134F2N32O16S2/c1-51(2)73(85(138)112-60(74(95)127)24-15-36-104-86(96)97)121-81(134)62(23-11-13-35-93)114-78(131)64(26-17-38-106-88(100)101)116-80(133)66(33-39-141-4)113-75(128)52(3)110-76(129)63(25-16-37-105-87(98)99)115-77(130)61(22-10-12-34-92)117-83(136)68(41-54-43-107-59-21-9-8-20-56(54)59)120-79(132)65(31-32-70(94)124)118-82(135)67(40-53-18-6-5-7-19-53)119-84(137)69(44-140)111-71(125)27-14-28-72(126)139-89(45-122-49-102-47-108-122,46-123-50-103-48-109-123)57-30-29-55(90)42-58(57)91/h5-9,18-21,29-30,42-43,47-52,60-69,73,107,140H,10-17,22-28,31-41,44-46,92-93H2,1-4H3,(H2,94,124)(H2,95,127)(H,110,129)(H,111,125)(H,112,138)(H,113,128)(H,114,131)(H,115,130)(H,116,133)(H,117,136)(H,118,135)(H,119,137)(H,120,132)(H,121,134)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS[H])NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(/N)N[H])C(N)=O)C(C)C [H]NCCCCC(NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CS[H])NC(=O)CCCC(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC(C(=O)NC(CCCN=C(N)N[H])C(N)=O)C(C)C MHNMXLNTQKOENQ-JNROUPJWSA-N . PDC_02060 BTM19-1 Investigative . 1589.701 . C68H100N16O26S 633.68 1588.671538 -4.1463 111 18 23 46 "InChI=1S/C68H100N16O26S/c1-34(2)22-42(61(101)76-41(10-5-15-72-67(69)70)60(100)74-38-13-11-36(12-14-38)32-110-68(107)82(4)39-23-49-40-9-7-18-83-17-6-8-37(58(40)83)31-84(49)51(111)24-39)75-50(86)33-109-21-20-108-19-16-71-59(99)43(25-52(87)88)77-63(103)45(27-54(91)92)79-65(105)47(29-56(95)96)81-66(106)48(30-57(97)98)80-64(104)46(28-55(93)94)78-62(102)44(26-53(89)90)73-35(3)85/h11-14,34,37,39-49,58H,5-10,15-33H2,1-4H3,(H,71,99)(H,73,85)(H,74,100)(H,75,86)(H,76,101)(H,77,103)(H,78,102)(H,79,105)(H,80,104)(H,81,106)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H4,69,70,72)/t37-,39+,40+,41-,42-,43-,44-,45-,46-,47-,48-,49+,58+/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H]2CC(=S)N3C[C@@H]4CCCN5CCC[C@@H]([C@@H]45)[C@H]3C2)cc1 [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)COCCOCCNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(C)=O)C(=O)Nc1ccc(COC(=O)N(C)C2CC(=S)N3CC4CCCN5CCCC(C45)C3C2)cc1 VQUAXWYIVCJXJC-BKSGZYALSA-N . PDC_02061 BTM19-2 Investigative . 1633.754 . C70H104N16O27S 642.91 1632.697753 -4.1297 114 18 24 49 "InChI=1S/C70H104N16O27S/c1-36(2)24-44(63(103)78-43(10-5-15-74-69(71)72)62(102)76-40-13-11-38(12-14-40)34-113-70(109)84(4)41-25-51-42-9-7-18-85-17-6-8-39(60(42)85)33-86(51)53(114)26-41)77-52(88)35-112-23-22-111-21-20-110-19-16-73-61(101)45(27-54(89)90)79-65(105)47(29-56(93)94)81-67(107)49(31-58(97)98)83-68(108)50(32-59(99)100)82-66(106)48(30-57(95)96)80-64(104)46(28-55(91)92)75-37(3)87/h11-14,36,39,41-51,60H,5-10,15-35H2,1-4H3,(H,73,101)(H,75,87)(H,76,102)(H,77,88)(H,78,103)(H,79,105)(H,80,104)(H,81,107)(H,82,106)(H,83,108)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H4,71,72,74)/t39-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51+,60+/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COCCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H]2CC(=S)N3C[C@@H]4CCCN5CCC[C@@H]([C@@H]45)[C@H]3C2)cc1 [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)COCCOCCOCCNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(C)=O)C(=O)Nc1ccc(COC(=O)N(C)C2CC(=S)N3CC4CCCN5CCCC(C45)C3C2)cc1 HHDUKNRCAQYLRN-XFGMZBDMSA-N . PDC_02062 BTM19-3 Investigative . 1677.807 . C72H108N16O28S 652.14 1676.723968 -4.1131 117 18 25 52 "InChI=1S/C72H108N16O28S/c1-38(2)26-46(65(105)80-45(10-5-15-76-71(73)74)64(104)78-42-13-11-40(12-14-42)36-116-72(111)86(4)43-27-53-44-9-7-18-87-17-6-8-41(62(44)87)35-88(53)55(117)28-43)79-54(90)37-115-25-24-114-23-22-113-21-20-112-19-16-75-63(103)47(29-56(91)92)81-67(107)49(31-58(95)96)83-69(109)51(33-60(99)100)85-70(110)52(34-61(101)102)84-68(108)50(32-59(97)98)82-66(106)48(30-57(93)94)77-39(3)89/h11-14,38,41,43-53,62H,5-10,15-37H2,1-4H3,(H,75,103)(H,77,89)(H,78,104)(H,79,90)(H,80,105)(H,81,107)(H,82,106)(H,83,109)(H,84,108)(H,85,110)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H4,73,74,76)/t41-,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53+,62+/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COCCOCCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H]2CC(=S)N3C[C@@H]4CCCN5CCC[C@@H]([C@@H]45)[C@H]3C2)cc1 [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)COCCOCCOCCOCCNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(C)=O)C(=O)Nc1ccc(COC(=O)N(C)C2CC(=S)N3CC4CCCN5CCCC(C45)C3C2)cc1 FTEVUKQXHSHSKW-LINFJXTFSA-N . PDC_02063 SynB3PVGLIGPTX Investigative . 2855.252 . C136H196N32O36 1104.16 2853.449001 -5.475 204 32 40 80 "InChI=1S/C136H196N32O36/c1-15-73(8)104(166-119(188)88(58-70(2)3)155-99(176)66-152-123(192)103(72(6)7)165-122(191)94-47-33-57-168(94)100(177)63-101(178)202-107(105(79-36-22-17-23-37-79)167-111(180)80-38-24-18-25-39-80)127(197)201-95-64-136(198)110(203-126(196)81-40-26-19-27-41-81)108-134(14,96(174)62-97-135(108,69-199-97)204-76(11)172)109(179)106(200-75(10)171)102(74(95)9)133(136,12)13)124(193)153-65-98(175)154-83(42-28-52-147-128(137)138)112(181)156-86(45-31-55-150-131(143)144)115(184)160-89(59-71(4)5)117(186)163-93(68-170)121(190)161-90(60-78-48-50-82(173)51-49-78)118(187)164-92(67-169)120(189)159-85(44-30-54-149-130(141)142)114(183)157-84(43-29-53-148-129(139)140)113(182)158-87(46-32-56-151-132(145)146)116(185)162-91(125(194)195)61-77-34-20-16-21-35-77/h16-27,34-41,48-51,70-73,83-97,103-108,110,169-170,173-174,198H,15,28-33,42-47,52-69H2,1-14H3,(H,152,192)(H,153,193)(H,154,175)(H,155,176)(H,156,181)(H,157,183)(H,158,182)(H,159,189)(H,160,184)(H,161,190)(H,162,185)(H,163,186)(H,164,187)(H,165,191)(H,166,188)(H,167,180)(H,194,195)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)(H4,143,144,150)(H4,145,146,151)/t73-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,103-,104-,105-,106+,107+,108-,110-,134+,135-,136+/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)O [H]NC(N)=NCCCC(NC(=O)CNC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)CC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(C)C)C(C)CC)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(C)C)C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CO[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)O ZVQSPLHXEZBFEF-ZQHGKCADSA-N . PDC_02064 LTP-1 Investigative . 3959.658 . C195H269N39O46S2 1304.7 3956.935034 0.4023 282 39 53 114 "InChI=1S/C195H269N39O46S2/c1-107(2)84-134(229-184(266)148-68-46-80-233(148)156(244)102-210-183(265)147-67-47-81-234(147)185(267)133(66-45-79-205-190(201)202)221-174(256)136(86-109(5)6)215-155(243)101-209-167(249)139(92-119-69-71-125(238)72-70-119)224-182(264)145(103-235)230-180(262)143(93-123-97-206-127-61-37-36-60-126(123)127)227-181(263)144(94-124-98-203-106-211-124)228-172(254)132-73-74-152(240)213-132)166(248)208-100-154(242)214-135(85-108(3)4)173(255)212-113(12)164(246)207-99-153(241)216-140(89-116-48-24-18-25-49-116)177(259)219-128(62-38-41-75-196)168(250)217-130(64-40-43-77-198)171(253)225-142(91-118-52-28-20-29-53-118)179(261)226-141(90-117-50-26-19-27-51-117)178(260)220-131(65-44-78-204-189(199)200)169(251)218-129(63-39-42-76-197)170(252)222-137(87-110(7)8)175(257)223-138(88-111(9)10)176(258)231-146(186(268)269)104-282-281-83-82-274-191(272)278-160(158(120-54-30-21-31-55-120)232-165(247)121-56-32-22-33-57-121)188(271)277-149-96-195(273)163(279-187(270)122-58-34-23-35-59-122)161-193(17,150(239)95-151-194(161,105-275-151)280-115(14)237)162(245)159(276-114(13)236)157(112(149)11)192(195,15)16/h18-37,48-61,69-72,97-98,106-111,113,128-151,158-161,163,206,235,238-239,273H,38-47,62-68,73-96,99-105,196-198H2,1-17H3,(H,203,211)(H,207,246)(H,208,248)(H,209,249)(H,210,265)(H,212,255)(H,213,240)(H,214,242)(H,215,243)(H,216,241)(H,217,250)(H,218,251)(H,219,259)(H,220,260)(H,221,256)(H,222,252)(H,223,257)(H,224,264)(H,225,253)(H,226,261)(H,227,263)(H,228,254)(H,229,266)(H,230,262)(H,231,258)(H,232,247)(H,268,269)(H4,199,200,204)(H4,201,202,205)/t113-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151+,158-,159+,160+,161-,163-,193+,194-,195+/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSSCCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)O [H]NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCCN[H])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCCN[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CSSCCOC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)O USMPLBXTOYEARP-QQYVDUJUSA-N . PDC_02065 GOXG1 Investigative . 1628.674 . C72H95F2N21O21 636.2 1627.697946 -4.8547 116 19 26 45 "InChI=1S/C72H95F2N21O21/c1-37(2)25-47(62(106)87-46(12-7-22-80-70(76)77)68(112)94-23-8-13-52(94)67(111)82-32-57(100)101)88-60(104)44(11-5-6-21-79-56(99)31-84-115-35-58(102)114-34-53-59(103)72(73,74)69(116-53)95-24-20-54(75)93-71(95)113)86-63(107)48(26-38-14-16-41(97)17-15-38)89-66(110)51(33-96)92-64(108)49(27-39-29-81-43-10-4-3-9-42(39)43)90-65(109)50(28-40-30-78-36-83-40)91-61(105)45-18-19-55(98)85-45/h3-4,9-10,14-17,20,24,29-31,36-37,44-53,59,69,81,96-97,103H,5-8,11-13,18-19,21-23,25-28,32-35H2,1-2H3,(H,78,83)(H,79,99)(H,82,111)(H,85,98)(H,86,107)(H,87,106)(H,88,104)(H,89,110)(H,90,109)(H,91,105)(H,92,108)(H,100,101)(H2,75,93,113)(H4,76,77,80)/b84-31+/t44-,45+,46+,47+,48+,49+,50+,51+,52+,53?,59?,69?/m1/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)/C=N/OCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)C=NOCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NCC(=O)O JAHKIEIKAINNAM-NRGMHTCCSA-N . PDC_02066 GOXG2 Investigative . 1628.674 . C72H95F2N21O21 636.2 1627.697946 -4.8547 116 19 26 45 "InChI=1S/C72H95F2N21O21/c1-37(2)25-47(62(106)87-46(12-7-22-80-70(76)77)68(112)94-23-8-13-52(94)67(111)82-32-57(101)102)88-60(104)44(11-5-6-21-79-56(100)31-84-114-35-58(103)116-59-53(34-97)115-69(72(59,73)74)95-24-20-54(75)93-71(95)113)86-63(107)48(26-38-14-16-41(98)17-15-38)89-66(110)51(33-96)92-64(108)49(27-39-29-81-43-10-4-3-9-42(39)43)90-65(109)50(28-40-30-78-36-83-40)91-61(105)45-18-19-55(99)85-45/h3-4,9-10,14-17,20,24,29-31,36-37,44-53,59,69,81,96-98H,5-8,11-13,18-19,21-23,25-28,32-35H2,1-2H3,(H,78,83)(H,79,100)(H,82,111)(H,85,99)(H,86,107)(H,87,106)(H,88,104)(H,89,110)(H,90,109)(H,91,105)(H,92,108)(H,101,102)(H2,75,93,113)(H4,76,77,80)/b84-31+/t44-,45+,46+,47+,48+,49+,50+,51+,52+,53?,59?,69?/m1/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)/C=N/OCC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(F)F)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)C=NOCC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(F)F)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NCC(=O)O ZRZBCIPIYJMJFL-NRGMHTCCSA-N . PDC_02067 GN4OXG Investigative . 1628.674 . C72H95F2N21O21 633.21 1627.697946 -5.0493 116 20 25 45 "InChI=1S/C72H95F2N21O21/c1-37(2)25-47(62(107)86-46(12-7-22-79-70(75)76)68(113)94-23-8-13-52(94)67(112)81-32-58(102)103)87-60(105)44(11-5-6-21-78-56(100)31-83-115-35-57(101)92-54-20-24-95(71(114)93-54)69-72(73,74)59(104)53(34-97)116-69)85-63(108)48(26-38-14-16-41(98)17-15-38)88-66(111)51(33-96)91-64(109)49(27-39-29-80-43-10-4-3-9-42(39)43)89-65(110)50(28-40-30-77-36-82-40)90-61(106)45-18-19-55(99)84-45/h3-4,9-10,14-17,20,24,29-31,36-37,44-53,59,69,80,96-98,104H,5-8,11-13,18-19,21-23,25-28,32-35H2,1-2H3,(H,77,82)(H,78,100)(H,81,112)(H,84,99)(H,85,108)(H,86,107)(H,87,105)(H,88,111)(H,89,110)(H,90,106)(H,91,109)(H,102,103)(H4,75,76,79)(H,92,93,101,114)/b83-31+/t44-,45+,46+,47+,48+,49+,50+,51+,52+,53?,59?,69?/m1/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)/C=N/OCC(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)C=NOCC(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NCC(=O)O FGRYUOVXNRIIPT-IXLJOYMUSA-N . PDC_02068 CRB-FFFK-cyclen Investigative . 1086.22 . C57H78Cl2N10O7 225.37 1084.5432 3.4161 76 9 11 30 "InChI=1S/C57H78Cl2N10O7/c58-26-35-69(36-27-59)47-24-22-43(23-25-47)19-12-21-52(70)64-49(39-44-13-4-1-5-14-44)54(72)66-51(41-46-17-8-3-9-18-46)56(74)67-50(40-45-15-6-2-7-16-45)55(73)65-48(57(75)76)20-10-11-28-63-53(71)42-68-37-33-61-31-29-60-30-32-62-34-38-68/h1-9,13-18,22-25,48-51,60-62H,10-12,19-21,26-42H2,(H,63,71)(H,64,70)(H,65,73)(H,66,72)(H,67,74)(H,75,76)/t48-,49-,50-,51-/m0/s1" O=C(CN1CCNCCNCCNCC1)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O O=C(CN1CCNCCNCCNCC1)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O IEQFCFGQQCRETM-KBQHETQHSA-N . PDC_02069 PDC-DOX2 Investigative . 2382.605 . C118H152N18O35 862.09 2381.066749 0.499 171 27 36 59 "InChI=1S/C118H152N18O35/c1-9-57(4)97(113(161)127-53-86(145)131-73(43-56(2)3)110(158)134-74(44-60-25-11-10-12-26-60)111(159)132-69(32-23-41-124-115(119)120)108(156)135-75(45-61-52-126-67-30-14-13-27-62(61)67)112(160)133-70(114(162)163)33-24-42-125-116(121)122)136-109(157)68(128-83(142)37-17-18-39-85(144)130-72-47-88(169-59(6)99(72)147)171-79-51-118(165,81(140)55-138)49-66-92(79)107(155)96-94(103(66)151)101(149)64-29-22-35-77(167-8)90(64)105(96)153)31-19-20-40-123-82(141)36-15-16-38-84(143)129-71-46-87(168-58(5)98(71)146)170-78-50-117(164,80(139)54-137)48-65-91(78)106(154)95-93(102(65)150)100(148)63-28-21-34-76(166-7)89(63)104(95)152/h10-14,21-22,25-30,34-35,52,56-59,68-75,78-79,87-88,97-99,126,137-138,146-147,150-151,154-155,164-165H,9,15-20,23-24,31-33,36-51,53-55H2,1-8H3,(H,123,141)(H,127,161)(H,128,142)(H,129,143)(H,130,144)(H,131,145)(H,132,159)(H,133,160)(H,134,158)(H,135,156)(H,136,157)(H,162,163)(H4,119,120,124)(H4,121,122,125)/t57-,58-,59-,68-,69-,70-,71-,72-,73-,74-,75-,78-,79-,87-,88-,97-,98+,99+,117-,118-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCCCNC(=O)CCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)NC(=O)CCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)[C@@H](C)CC)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C([H])(NC(=O)C(CCCCNC(=O)CCCCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)NC(=O)CCCCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(C)CC)C(=O)O PTUDQKYUKWHRNL-QFTNVPHWSA-N . PDC_02070 HA@PDC-DOX2 Investigative . 6082.901 . C226H310N16O177 2906.51 6079.574832 -62.2542 419 80 161 112 "InChI=1S/C226H310N16O177/c1-35(259)227-67-131(355-17)83(275)51(19-243)357-195(67)388-148-100(292)116(308)212(405-164(148)180(325)326)374-133-69(229-37(3)261)197(359-53(21-245)85(133)277)390-150-102(294)118(310)214(407-166(150)182(329)330)376-135-71(231-39(5)263)199(361-55(23-247)87(135)279)392-152-104(296)120(312)216(409-168(152)184(333)334)378-137-73(233-41(7)265)201(363-57(25-249)89(137)281)394-154-106(298)122(314)218(411-170(154)186(337)338)380-139-75(235-43(9)267)203(365-59(27-251)91(139)283)396-156-108(300)124(316)220(413-172(156)188(341)342)382-141-77(237-45(11)269)205(367-61(29-253)93(141)285)398-158-110(302)126(318)222(415-174(158)190(345)346)384-143-79(239-47(13)271)207(369-63(31-255)95(143)287)400-160-112(304)128(320)224(417-176(160)192(349)350)386-145-81(241-49(15)273)209(371-65(33-257)97(145)289)402-162-114(306)130(322)226(419-178(162)194(353)354)387-146-82(242-50(16)274)210(372-66(34-258)98(146)290)403-161-113(305)129(321)225(418-177(161)193(351)352)385-144-80(240-48(14)272)208(370-64(32-256)96(144)288)401-159-111(303)127(319)223(416-175(159)191(347)348)383-142-78(238-46(12)270)206(368-62(30-254)94(142)286)399-157-109(301)125(317)221(414-173(157)189(343)344)381-140-76(236-44(10)268)204(366-60(28-252)92(140)284)397-155-107(299)123(315)219(412-171(155)187(339)340)379-138-74(234-42(8)266)202(364-58(26-250)90(138)282)395-153-105(297)121(313)217(410-169(153)185(335)336)377-136-72(232-40(6)264)200(362-56(24-248)88(136)280)393-151-103(295)119(311)215(408-167(151)183(331)332)375-134-70(230-38(4)262)198(360-54(22-246)86(134)278)391-149-101(293)117(309)213(406-165(149)181(327)328)373-132-68(228-36(2)260)196(358-52(20-244)84(132)276)389-147-99(291)115(307)211(356-18)404-163(147)179(323)324/h51-98,115-178,195-226,243-258,275-290,307-322H,19-34H2,1-18H3,(H,227,259)(H,228,260)(H,229,261)(H,230,262)(H,231,263)(H,232,264)(H,233,265)(H,234,266)(H,235,267)(H,236,268)(H,237,269)(H,238,270)(H,239,271)(H,240,272)(H,241,273)(H,242,274)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-/m1/s1" CO[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%11O[C@H](C(=O)O)[C@@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%13O[C@H](C(=O)O)[C@@H](O[C@@H]%14O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%15O[C@H](C(=O)O)[C@@H](O[C@@H]%16O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%17O[C@H](C(=O)O)[C@@H](O[C@@H]%18O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%19O[C@H](C(=O)O)[C@@H](O[C@@H]%20O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%21O[C@H](C(=O)O)[C@@H](O[C@@H]%22O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%23O[C@H](C(=O)O)[C@@H](O[C@@H]%24O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%25O[C@H](C(=O)O)[C@@H](O[C@@H]%26O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%27O[C@H](C(=O)O)[C@@H](O[C@@H]%28O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%29O[C@H](C(=O)O)[C@@H](O[C@@H]%30O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]%31O[C@H](C(=O)O)[C@@H](O[C@@H]%32O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]%32NC(C)=O)C(=O)[C@H]%31O)[C@H]%30NC(C)=O)C(=O)[C@H]%29O)[C@H]%28NC(C)=O)C(=O)[C@H]%27O)[C@H]%26NC(C)=O)C(=O)[C@H]%25O)[C@H]%24NC(C)=O)C(=O)[C@H]%23O)[C@H]%22NC(C)=O)C(=O)[C@H]%21O)[C@H]%20NC(C)=O)C(=O)[C@H]%19O)[C@H]%18NC(C)=O)C(=O)[C@H]%17O)[C@H]%16NC(C)=O)C(=O)[C@H]%15O)[C@H]%14NC(C)=O)C(=O)[C@H]%13O)[C@H]%12NC(C)=O)C(=O)[C@H]%11O)[C@H]%10NC(C)=O)C(=O)[C@H]9O)[C@H]8NC(C)=O)C(=O)[C@H]7O)[C@H]6NC(C)=O)C(=O)[C@H]5O)[C@H]4NC(C)=O)C(=O)[C@H]3O)[C@H]2NC(C)=O)C(=O)[C@H]1O COC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(OC4OC(CO)C(O)C(OC5OC(C(=O)O)C(OC6OC(CO)C(O)C(OC7OC(C(=O)O)C(OC8OC(CO)C(O)C(OC9OC(C(=O)O)C(OC%10OC(CO)C(O)C(OC%11OC(C(=O)O)C(OC%12OC(CO)C(O)C(OC%13OC(C(=O)O)C(OC%14OC(CO)C(O)C(OC%15OC(C(=O)O)C(OC%16OC(CO)C(O)C(OC%17OC(C(=O)O)C(OC%18OC(CO)C(O)C(OC%19OC(C(=O)O)C(OC%20OC(CO)C(O)C(OC%21OC(C(=O)O)C(OC%22OC(CO)C(O)C(OC%23OC(C(=O)O)C(OC%24OC(CO)C(O)C(OC%25OC(C(=O)O)C(OC%26OC(CO)C(O)C(OC%27OC(C(=O)O)C(OC%28OC(CO)C(O)C(OC%29OC(C(=O)O)C(OC%30OC(CO)C(O)C(OC%31OC(C(=O)O)C(OC%32OC(CO)C(O)C(OC)C%32NC(C)=O)C(=O)C%31O)C%30NC(C)=O)C(=O)C%29O)C%28NC(C)=O)C(=O)C%27O)C%26NC(C)=O)C(=O)C%25O)C%24NC(C)=O)C(=O)C%23O)C%22NC(C)=O)C(=O)C%21O)C%20NC(C)=O)C(=O)C%19O)C%18NC(C)=O)C(=O)C%17O)C%16NC(C)=O)C(=O)C%15O)C%14NC(C)=O)C(=O)C%13O)C%12NC(C)=O)C(=O)C%11O)C%10NC(C)=O)C(=O)C9O)C8NC(C)=O)C(=O)C7O)C6NC(C)=O)C(=O)C5O)C4NC(C)=O)C(=O)C3O)C2NC(C)=O)C(=O)C1O YHRAIPIGQCVUTH-ZOZKKZQKSA-N . PDC_02071 SMAC-FRRG-DOX Investigative . 1639.831 . C77H110N18O22 660.17 1638.804207 -4.6558 117 20 25 41 "InChI=1S/C77H110N18O22/c1-9-36(4)60(94-72(111)48-22-16-28-95(48)74(113)59(35(2)3)93-66(105)37(5)78)73(112)87-38(6)67(106)89-45(24-25-52(79)98)70(109)92-47(29-40-17-11-10-12-18-40)71(110)91-44(21-15-27-85-76(82)83)69(108)90-43(20-14-26-84-75(80)81)68(107)86-33-53(99)88-46-30-54(116-39(7)61(46)100)117-50-32-77(114,51(97)34-96)31-42-56(50)65(104)58-57(63(42)102)62(101)41-19-13-23-49(115-8)55(41)64(58)103/h10-13,17-19,23,35-39,43-48,50,54,59-61,96,100,102,104,114H,9,14-16,20-22,24-34,78H2,1-8H3,(H2,79,98)(H,86,107)(H,87,112)(H,88,99)(H,89,106)(H,90,108)(H,91,110)(H,92,109)(H,93,105)(H,94,111)(H4,80,81,84)(H4,82,83,85)/t36-,37-,38-,39-,43-,44-,45-,46-,47-,48-,50-,54-,59-,60-,61+,77-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N[H])C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)NCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O [H]NC(=O)CCC(NC(=O)C(C)NC(=O)C([H])(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)N[H])C(C)C)C(C)CC)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O OANBQTNMTXTKMC-MCHUXOGVSA-N . PDC_02072 R-L-HCPT Investigative . 3388.927 . C155H231N49O36S 1404.42 3386.747206 -8.7088 241 44 44 107 "InChI=1S/C155H231N49O36S/c1-14-81(8)121(143(232)182-84(11)125(214)187-100(41-28-57-173-150(160)161)129(218)194-105(50-52-118(208)209)134(223)190-103(44-31-60-176-153(166)167)132(221)196-108(63-79(4)5)137(226)193-102(43-30-59-175-152(164)165)130(219)195-106(51-53-119(210)211)135(224)199-112(70-91-73-170-78-180-91)140(229)200-113(146(235)236)64-80(6)7)202-141(230)110(66-87-35-21-18-22-36-87)197-131(220)101(42-29-58-174-151(162)163)188-126(215)85(12)183-144(233)122(82(9)15-2)203-142(231)114(76-205)201-133(222)104(45-32-61-177-154(168)169)191-136(225)107(54-62-241-13)189-124(213)83(10)181-128(217)99(40-27-56-172-149(158)159)192-138(227)109(65-86-33-19-17-20-34-86)198-139(228)111(69-89-72-178-97-38-24-23-37-93(89)97)185-117(207)74-179-127(216)98(39-26-55-171-148(156)157)184-116(206)46-25-47-120(212)240-92-48-49-96-88(68-92)67-90-75-204-115(123(90)186-96)71-95-94(145(204)234)77-239-147(237)155(95,238)16-3/h17-24,33-38,48-49,67-68,71-73,78-85,98-114,121-122,178,205,238H,14-16,25-32,39-47,50-66,69-70,74-77H2,1-13H3,(H,170,180)(H,179,216)(H,181,217)(H,182,232)(H,183,233)(H,184,206)(H,185,207)(H,187,214)(H,188,215)(H,189,213)(H,190,223)(H,191,225)(H,192,227)(H,193,226)(H,194,218)(H,195,219)(H,196,221)(H,197,220)(H,198,228)(H,199,224)(H,200,229)(H,201,222)(H,202,230)(H,203,231)(H,208,209)(H,210,211)(H,235,236)(H4,156,157,171)(H4,158,159,172)(H4,160,161,173)(H4,162,163,174)(H4,164,165,175)(H4,166,167,176)(H4,168,169,177)/t81-,82-,83-,84-,85-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,155-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)CCCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)NCC(=O)N[C@@H](Cc1cn([H])c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CO[H])C(=O)N[C@]([H])(C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]([H])(C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC [H]NC(N)=NCCCC(NC(=O)CCCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)C(=O)NCC(=O)NC(Cc1cn([H])c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)NC([H])(C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC([H])(C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(C)CC KGVRGTXMBXCPPT-VJXLMOBDSA-N . PDC_02073 diCPTiRGD Investigative . 2267.537 . C97H119N21O31S6 765.27 2265.670512 -0.2181 155 18 40 41 "InChI=1S/C97H119N21O31S6/c1-5-96(57-35-71-77-53(33-51-17-7-9-19-59(51)108-77)41-117(71)88(136)55(57)43-146-91(96)140)148-94(142)144-29-31-150-152-45-66(105-49(3)119)81(129)101-26-14-12-22-63(112-85(133)67(106-50(4)120)46-153-151-32-30-145-95(143)149-97(6-2)58-36-72-78-54(34-52-18-8-10-20-60(52)109-78)42-118(72)89(137)56(58)44-147-92(97)141)82(130)114-68-47-154-155-48-69(90(138)139)115-84(132)65(38-76(125)126)113-87(135)70-24-16-28-116(70)74(122)40-104-80(128)61(21-11-13-25-98)110-83(131)64(37-75(123)124)107-73(121)39-103-79(127)62(111-86(68)134)23-15-27-102-93(99)100/h7-10,17-20,33-36,61-70H,5-6,11-16,21-32,37-48,98H2,1-4H3,(H,101,129)(H,103,127)(H,104,128)(H,105,119)(H,106,120)(H,107,121)(H,110,131)(H,111,134)(H,112,133)(H,113,135)(H,114,130)(H,115,132)(H,123,124)(H,125,126)(H,138,139)(H4,99,100,102)/t61-,62-,63?,64-,65-,66-,67?,68-,69-,70-,96-,97-/m0/s1" CC[C@@]1(OC(=O)OCCSSCC(NC(C)=O)C(=O)NC(CCCCNC(=O)[C@H](CSSCCOC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)NC(C)=O)C(=O)N[C@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 CCC1(OC(=O)OCCSSCC(NC(C)=O)C(=O)NCCCCC(NC(=O)C(CSSCCOC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)NC(C)=O)C(=O)NC2CSSCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 GAELKMVQBHAYLN-WONPNIRGSA-N . PDC_02074 FDPC-NPs Investigative . 1699.93 . C83H114N18O21 655.65 1698.840593 -1.7708 122 21 24 45 "InChI=1S/C83H114N18O21/c1-7-42(4)68(101-75(113)49(84)22-13-14-29-90-60(104)27-28-61(105)95-53-35-63(121-43(5)69(53)107)122-58-37-83(119,59(103)40-102)36-48-65(58)73(111)67-66(71(48)109)70(108)47-21-15-26-57(120-6)64(47)72(67)110)80(118)94-39-62(106)96-54(32-41(2)3)77(115)99-55(33-44-18-9-8-10-19-44)78(116)98-52(25-17-31-92-82(88)89)76(114)100-56(34-45-38-93-50-23-12-11-20-46(45)50)79(117)97-51(74(85)112)24-16-30-91-81(86)87/h8-12,15,18-21,23,26,38,41-43,49,51-56,58,63,68-69,93,102,107,109,111,119H,7,13-14,16-17,22,24-25,27-37,39-40,84H2,1-6H3,(H2,85,112)(H,90,104)(H,94,118)(H,95,105)(H,96,106)(H,97,117)(H,98,116)(H,99,115)(H,100,114)(H,101,113)(H4,86,87,91)(H4,88,89,92)/t42-,43-,49-,51-,52-,53-,54-,55-,56-,58-,63-,68-,69+,83-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@@H](N)CCCCNC(=O)CCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)[C@@H](C)CC)C(N)=O [H]NC(N)=NCCCC(NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C([H])(NC(=O)C(N)CCCCNC(=O)CCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(C)CC)C(N)=O ZPIXOLDOFWYYBV-UYUPNCRHSA-N . PDC_02075 DPV1047-E-Dox Investigative . 3231.831 . C141H228N42O39S3 1346.3 3229.631098 -10.815 225 42 50 102 "InChI=1S/C141H228N42O39S3/c1-65(2)51-86(164-96(186)60-162-116(197)78(32-22-43-157-136(146)147)165-117(198)80(31-18-20-42-143)170-129(210)105(67(5)6)179-127(208)90(62-223)176-115(196)77(145)63-225-94-56-97(187)183(134(94)215)49-28-39-99(190)220-61-95(185)141(218)57-75-102(93(58-141)222-100-54-76(144)110(191)72(14)221-100)114(195)104-103(112(75)193)111(192)74-29-21-38-92(219-15)101(74)113(104)194)123(204)166-79(30-17-19-41-142)119(200)173-87(52-66(3)4)124(205)167-81(33-23-44-158-137(148)149)120(201)174-88(53-73-59-156-64-163-73)125(206)178-106(68(7)8)130(211)172-85(36-26-47-161-140(154)155)133(214)182-48-27-37-91(182)128(209)169-83(35-25-46-160-139(152)153)122(203)177-107(69(9)10)131(212)181-109(71(13)184)132(213)171-82(34-24-45-159-138(150)151)118(199)168-84(40-50-224-16)121(202)175-89(55-98(188)189)126(207)180-108(70(11)12)135(216)217/h21,29,38,59,64-72,76-91,93-94,100,105-110,184,191,193,195,218,223H,17-20,22-28,30-37,39-58,60-63,142-145H2,1-16H3,(H,156,163)(H,162,197)(H,164,186)(H,165,198)(H,166,204)(H,167,205)(H,168,199)(H,169,209)(H,170,210)(H,171,213)(H,172,211)(H,173,200)(H,174,201)(H,175,202)(H,176,196)(H,177,203)(H,178,206)(H,179,208)(H,180,207)(H,181,212)(H,188,189)(H,216,217)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)(H4,154,155,161)/t71-,72+,76+,77?,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,93+,94?,100+,105+,106+,107+,108+,109+,110-,141+/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](NC(=O)[C@H](CS[H])NC(=O)C(N)CSC1CC(=O)N(CCCC(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O[H])C(C)C)C(C)C [H]NCCCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(NC(=O)C(CS[H])NC(=O)C(N)CSC1CC(=O)N(CCCC(=O)OCC(=O)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)C(C)O[H])C(C)C)C(C)C ZCJSFVPVAPFJBK-YDXPNZDYSA-N . PDC_02076 DPV10-E-Dox Investigative . 2507.761 . C104H159N35O34S2 1151.92 2506.123009 -15.1475 175 36 43 75 "InChI=1S/C104H159N35O34S2/c1-46(2)30-59(86(155)123-37-70(144)127-61(39-140)87(156)124-38-71(145)128-64(43-174)98(167)168)134-93(162)60(31-49-36-117-45-125-49)135-91(160)58(19-11-27-122-103(115)116)133-95(164)65-20-12-28-138(65)96(165)63(41-142)137-92(161)57(18-10-26-121-102(113)114)131-89(158)55(16-8-24-119-100(109)110)129-84(153)47(3)126-88(157)54(15-7-23-118-99(107)108)130-90(159)56(17-9-25-120-101(111)112)132-94(163)62(40-141)136-85(154)53(106)44-175-68-33-72(146)139(97(68)166)29-13-22-73(147)171-42-69(143)104(169)34-51-76(67(35-104)173-74-32-52(105)79(148)48(4)172-74)83(152)78-77(81(51)150)80(149)50-14-6-21-66(170-5)75(50)82(78)151/h6,14,21,36,45-48,52-65,67-68,74,79,140-142,148,150,152,169,174H,7-13,15-20,22-35,37-44,105-106H2,1-5H3,(H,117,125)(H,123,155)(H,124,156)(H,126,157)(H,127,144)(H,128,145)(H,129,153)(H,130,159)(H,131,158)(H,132,163)(H,133,164)(H,134,162)(H,135,160)(H,136,154)(H,137,161)(H,167,168)(H4,107,108,118)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)/t47-,48-,52-,53?,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68?,74-,79+,104-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)C(N)CSC1CC(=O)N(CCCC(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](CS[H])C(=O)O [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)C(N)CSC1CC(=O)N(CCCC(=O)OCC(=O)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO[H])C(=O)NCC(=O)NC(CS[H])C(=O)O PVPHEPWGVKYWNG-XEBKCHTISA-N . PDC_02077 DPV7b-E-Dox Investigative . 2923.472 . C127H212N40O35S2 1287.82 2921.54802 -13.1826 204 41 49 106 "InChI=1S/C127H212N40O35S2/c1-66(2)54-83(108(182)151-61-93(172)153-73(28-6-13-42-129)109(183)156-78(33-11-18-47-134)115(189)162-82(37-23-51-148-126(143)144)120(194)166-52-24-38-86(166)119(193)161-81(36-22-50-147-125(141)142)116(190)164-84(62-168)118(192)160-80(35-21-49-146-124(139)140)117(191)165-85(64-203)122(196)197)163-111(185)75(30-8-15-44-131)154-92(171)60-150-107(181)72(27-5-12-41-128)155-112(186)76(31-9-16-45-132)157-113(187)77(32-10-17-46-133)158-114(188)79(34-20-48-145-123(137)138)159-110(184)74(29-7-14-43-130)152-91(170)59-149-106(180)71(136)65-204-89-56-94(173)167(121(89)195)53-25-40-95(174)200-63-90(169)127(198)57-69-98(88(58-127)202-96-55-70(135)101(175)67(3)201-96)105(179)100-99(103(69)177)102(176)68-26-19-39-87(199-4)97(68)104(100)178/h19,26,39,66-67,70-86,88-89,96,101,168,175,177,179,198,203H,5-18,20-25,27-38,40-65,128-136H2,1-4H3,(H,149,180)(H,150,181)(H,151,182)(H,152,170)(H,153,172)(H,154,171)(H,155,186)(H,156,183)(H,157,187)(H,158,188)(H,159,184)(H,160,192)(H,161,193)(H,162,189)(H,163,185)(H,164,190)(H,165,191)(H,196,197)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)(H4,143,144,148)/t67-,70-,71?,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,88-,89?,96-,101+,127-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)CNC(=O)C(N)CSC1CC(=O)N(CCCC(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CS[H])C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)CNC(=O)C(N)CSC1CC(=O)N(CCCC(=O)OCC(=O)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CS[H])C(=O)O SKBNEXZKVRULRO-XUKRTUFQSA-N . PDC_02078 DPV10-TE-Dox Investigative . 2324.598 . C96H150N34O30S2 1088.24 2323.069851 -14.5984 162 36 39 70 "InChI=1S/C96H150N34O30S2/c1-42(2)27-55(79(144)115-33-65(135)119-57(35-131)80(145)116-34-66(136)120-60(38-161)90(155)156)126-86(151)56(28-45-32-109-41-117-45)127-84(149)54(18-11-25-114-95(107)108)125-88(153)61-19-12-26-130(61)89(154)59(37-133)129-85(150)53(17-10-24-113-94(105)106)123-82(147)51(15-8-22-111-92(101)102)121-77(142)43(3)118-81(146)50(14-7-21-110-91(99)100)122-83(148)52(16-9-23-112-93(103)104)124-87(152)58(36-132)128-78(143)49(98)39-162-40-64(134)96(157)30-47-69(63(31-96)160-67-29-48(97)72(137)44(4)159-67)76(141)71-70(74(47)139)73(138)46-13-6-20-62(158-5)68(46)75(71)140/h6,13,20,32,41-44,48-61,63,67,72,131-133,137,139,141,157,161H,7-12,14-19,21-31,33-40,97-98H2,1-5H3,(H,109,117)(H,115,144)(H,116,145)(H,118,146)(H,119,135)(H,120,136)(H,121,142)(H,122,148)(H,123,147)(H,124,152)(H,125,153)(H,126,151)(H,127,149)(H,128,143)(H,129,150)(H,155,156)(H4,99,100,110)(H4,101,102,111)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)/t43-,44-,48-,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,67-,72+,96-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)C(N)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](CS[H])C(=O)O [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)C(N)CSCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO[H])C(=O)NCC(=O)NC(CS[H])C(=O)O QPBWYVUMKXOHMU-HWNVEBMQSA-N . PDC_02079 DPV7b-TE-Dox Investigative . 2740.309 . C119H203N39O31S2 1224.14 2738.494863 -12.6335 191 41 45 101 "InChI=1S/C119H203N39O31S2/c1-62(2)51-79(101(171)143-57-88(163)145-69(27-6-13-40-121)102(172)148-74(32-11-18-45-126)108(178)154-78(36-23-49-140-118(135)136)113(183)158-50-24-37-82(158)112(182)153-77(35-22-48-139-117(133)134)109(179)156-80(58-159)111(181)152-76(34-21-47-138-116(131)132)110(180)157-81(59-190)114(184)185)155-104(174)71(29-8-15-42-123)146-87(162)56-142-100(170)68(26-5-12-39-120)147-105(175)72(30-9-16-43-124)149-106(176)73(31-10-17-44-125)150-107(177)75(33-20-46-137-115(129)130)151-103(173)70(28-7-14-41-122)144-86(161)55-141-99(169)67(128)60-191-61-85(160)119(186)53-65-91(84(54-119)189-89-52-66(127)94(164)63(3)188-89)98(168)93-92(96(65)166)95(165)64-25-19-38-83(187-4)90(64)97(93)167/h19,25,38,62-63,66-82,84,89,94,159,164,166,168,186,190H,5-18,20-24,26-37,39-61,120-128H2,1-4H3,(H,141,169)(H,142,170)(H,143,171)(H,144,161)(H,145,163)(H,146,162)(H,147,175)(H,148,172)(H,149,176)(H,150,177)(H,151,173)(H,152,181)(H,153,182)(H,154,178)(H,155,174)(H,156,179)(H,157,180)(H,184,185)(H4,129,130,137)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,66-,67?,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,84-,89-,94+,119-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)CNC(=O)C(N)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CS[H])C(=O)O [H]NCCCCC(NC(=O)CNC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCCN[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)CNC(=O)C(N)CSCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CS[H])C(=O)O QRROQCSVKDHSJV-OGBRVIOQSA-N . PDC_02080 DPV1047-A-Dox Investigative . 3231.831 . C141H228N42O39S3 1343.31 3229.631098 -11.2084 225 43 49 102 "InChI=1S/C141H228N42O39S3/c1-65(2)51-86(164-97(188)60-161-116(198)77(32-22-43-156-136(145)146)165-117(199)79(31-18-20-42-143)170-129(211)105(67(5)6)179-127(209)90(62-223)176-115(197)76(144)63-225-94-56-98(189)183(134(94)216)49-28-39-96(187)163-85-55-100(221-72(14)110(85)192)222-93-58-141(219,95(186)61-184)57-75-102(93)114(196)104-103(112(75)194)111(193)74-29-21-38-92(220-15)101(74)113(104)195)123(205)166-78(30-17-19-41-142)119(201)173-87(52-66(3)4)124(206)167-80(33-23-44-157-137(147)148)120(202)174-88(53-73-59-155-64-162-73)125(207)178-106(68(7)8)130(212)172-84(36-26-47-160-140(153)154)133(215)182-48-27-37-91(182)128(210)169-82(35-25-46-159-139(151)152)122(204)177-107(69(9)10)131(213)181-109(71(13)185)132(214)171-81(34-24-45-158-138(149)150)118(200)168-83(40-50-224-16)121(203)175-89(54-99(190)191)126(208)180-108(70(11)12)135(217)218/h21,29,38,59,64-72,76-91,93-94,100,105-110,184-185,192,194,196,219,223H,17-20,22-28,30-37,39-58,60-63,142-144H2,1-16H3,(H,155,162)(H,161,198)(H,163,187)(H,164,188)(H,165,199)(H,166,205)(H,167,206)(H,168,200)(H,169,210)(H,170,211)(H,171,214)(H,172,212)(H,173,201)(H,174,202)(H,175,203)(H,176,197)(H,177,204)(H,178,207)(H,179,209)(H,180,208)(H,181,213)(H,190,191)(H,217,218)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)/t71-,72+,76?,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,93+,94?,100+,105+,106+,107+,108+,109+,110-,141+/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](NC(=O)[C@H](CS[H])NC(=O)C(N)CSC1CC(=O)N(CCCC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@H](C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@H](C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O[H])C(C)C)C(C)C [H]NCCCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCN[H])NC(=O)C(NC(=O)C(CS[H])NC(=O)C(N)CSC1CC(=O)N(CCCC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(C(=O)NC(CCCN=C(N)N[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)C(C)O[H])C(C)C)C(C)C JORZHXQSELSOHE-GHDMKCTRSA-N . PDC_02081 DPV10-A-Dox Investigative . 2507.761 . C104H159N35O34S2 1148.93 2506.123009 -15.5409 175 37 42 75 "InChI=1S/C104H159N35O34S2/c1-46(2)30-59(86(156)122-37-71(146)127-61(39-140)87(157)123-38-72(147)128-64(43-174)98(168)169)134-93(163)60(31-49-36-116-45-124-49)135-91(161)57(19-11-27-121-103(114)115)133-95(165)65-20-12-28-138(65)96(166)63(41-142)137-92(162)56(18-10-26-120-102(112)113)131-89(159)54(16-8-24-118-100(108)109)129-84(154)47(3)125-88(158)53(15-7-23-117-99(106)107)130-90(160)55(17-9-25-119-101(110)111)132-94(164)62(40-141)136-85(155)52(105)44-175-68-33-73(148)139(97(68)167)29-13-22-70(145)126-58-32-74(172-48(4)79(58)149)173-67-35-104(170,69(144)42-143)34-51-76(67)83(153)78-77(81(51)151)80(150)50-14-6-21-66(171-5)75(50)82(78)152/h6,14,21,36,45-48,52-65,67-68,74,79,140-143,149,151,153,170,174H,7-13,15-20,22-35,37-44,105H2,1-5H3,(H,116,124)(H,122,156)(H,123,157)(H,125,158)(H,126,145)(H,127,146)(H,128,147)(H,129,154)(H,130,160)(H,131,159)(H,132,164)(H,133,165)(H,134,163)(H,135,161)(H,136,155)(H,137,162)(H,168,169)(H4,106,107,117)(H4,108,109,118)(H4,110,111,119)(H4,112,113,120)(H4,114,115,121)/t47-,48-,52?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68?,74-,79+,104-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CO[H])NC(=O)C(N)CSC1CC(=O)N(CCCC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO[H])C(=O)NCC(=O)N[C@@H](CS[H])C(=O)O [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)C(N)CSC1CC(=O)N(CCCC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO[H])C(=O)NCC(=O)NC(CS[H])C(=O)O HNFFJZHNQMPYBC-MQEFVNMDSA-N . PDC_02082 [C¹⁵]-NPY-Dauno-MBS Investigative . 4969.447 . C227H320N56O69S 2025.57 4966.297334 -16.1383 353 63 72 149 "InChI=1S/C227H320N56O69S/c1-19-108(9)179(214(339)270-148(90-165(231)294)202(327)262-143(82-107(7)8)205(330)277-180(109(10)20-2)215(340)278-181(114(15)286)216(341)258-136(37-27-75-245-226(239)240)190(315)257-138(67-69-164(230)293)195(320)255-135(36-26-74-244-225(237)238)193(318)272-153(222(347)348)87-121-53-65-129(292)66-54-121)276-206(331)146(86-120-51-63-128(291)64-52-120)265-201(326)147(89-123-99-241-104-247-123)266-192(317)134(35-25-73-243-224(235)236)256-198(323)142(81-106(5)6)260-188(313)111(12)249-207(332)154(101-284)273-200(325)145(85-119-49-61-127(290)62-50-119)264-199(324)144(84-118-47-59-126(289)60-48-118)263-191(316)133(34-24-72-242-223(233)234)254-187(312)110(11)248-196(321)141(80-105(3)4)261-203(328)150(93-172(303)304)268-209(334)156(103-353-163-96-169(298)283(221(163)346)124-55-43-122(44-56-124)88-167(296)253-140-95-174(351-115(16)182(140)307)352-162-98-227(349,116(17)287)97-131-176(162)186(311)178-177(184(131)309)183(308)130-32-23-42-161(350-18)175(130)185(178)310)275-189(314)112(13)250-211(336)158-39-29-76-279(158)217(342)113(14)251-197(322)149(92-171(301)302)267-194(319)137(68-70-170(299)300)252-168(297)100-246-210(335)157-38-28-78-281(157)220(345)152(91-166(232)295)271-204(329)151(94-173(305)306)269-212(337)160-41-31-79-282(160)219(344)139(33-21-22-71-228)259-208(333)155(102-285)274-213(338)159-40-30-77-280(159)218(343)132(229)83-117-45-57-125(288)58-46-117/h23,32,42-66,99,104-115,132-160,162-163,174,179-182,284-286,288-292,307,309,311,349H,19-22,24-31,33-41,67-98,100-103,228-229H2,1-18H3,(H2,230,293)(H2,231,294)(H2,232,295)(H,241,247)(H,246,335)(H,248,321)(H,249,332)(H,250,336)(H,251,322)(H,252,297)(H,253,296)(H,254,312)(H,255,320)(H,256,323)(H,257,315)(H,258,341)(H,259,333)(H,260,313)(H,261,328)(H,262,327)(H,263,316)(H,264,324)(H,265,326)(H,266,317)(H,267,319)(H,268,334)(H,269,337)(H,270,339)(H,271,329)(H,272,318)(H,273,325)(H,274,338)(H,275,314)(H,276,331)(H,277,330)(H,278,340)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,347,348)(H4,233,234,242)(H4,235,236,243)(H4,237,238,244)(H4,239,240,245)/t108-,109-,110-,111-,112-,113-,114+,115-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,162-,163?,174-,179-,180-,181-,182+,227-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CSC1CC(=O)N(c2ccc(CC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CSC1CC(=O)N(c2ccc(CC(=O)NC3CC(OC4CC(O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C1=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CO[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC)C(C)CC XRZUIBQQVWOYFQ-JHLNACKLSA-N . PDC_02083 [C¹⁵]-NPY-Dauno-HYD Investigative . 4983.478 . C227H322N58O68S 2046.88 4980.324217 -16.3927 354 64 73 149 "InChI=1S/C227H322N58O68S/c1-19-108(9)179(214(340)270-148(91-165(232)295)202(328)262-143(82-107(7)8)205(331)277-180(109(10)20-2)215(341)278-181(114(15)288)216(342)258-137(37-27-75-246-226(240)241)190(316)257-139(67-69-164(231)294)195(321)255-136(36-26-74-245-225(238)239)193(319)272-153(222(348)349)87-121-53-65-129(293)66-54-121)276-206(332)146(86-120-51-63-128(292)64-52-120)265-201(327)147(89-123-99-242-104-248-123)266-192(318)135(35-25-73-244-224(236)237)256-198(324)142(81-106(5)6)260-188(314)111(12)250-207(333)154(101-286)273-200(326)145(85-119-49-61-127(291)62-50-119)264-199(325)144(84-118-47-59-126(290)60-48-118)263-191(317)134(34-24-72-243-223(234)235)254-187(313)110(11)249-196(322)141(80-105(3)4)261-203(329)150(94-172(304)305)268-209(335)156(103-354-163-96-169(299)285(221(163)347)124-55-43-122(44-56-124)88-167(297)280-279-116(17)227(350)97-131-176(162(98-227)353-174-90-132(229)182(308)115(16)352-174)186(312)178-177(184(131)310)183(309)130-32-23-42-161(351-18)175(130)185(178)311)275-189(315)112(13)251-211(337)158-39-29-76-281(158)217(343)113(14)252-197(323)149(93-171(302)303)267-194(320)138(68-70-170(300)301)253-168(298)100-247-210(336)157-38-28-78-283(157)220(346)152(92-166(233)296)271-204(330)151(95-173(306)307)269-212(338)160-41-31-79-284(160)219(345)140(33-21-22-71-228)259-208(334)155(102-287)274-213(339)159-40-30-77-282(159)218(344)133(230)83-117-45-57-125(289)58-46-117/h23,32,42-66,99,104-115,132-160,162-163,174,179-182,286-293,308,310,312,350H,19-22,24-31,33-41,67-98,100-103,228-230H2,1-18H3,(H2,231,294)(H2,232,295)(H2,233,296)(H,242,248)(H,247,336)(H,249,322)(H,250,333)(H,251,337)(H,252,323)(H,253,298)(H,254,313)(H,255,321)(H,256,324)(H,257,316)(H,258,342)(H,259,334)(H,260,314)(H,261,329)(H,262,328)(H,263,317)(H,264,325)(H,265,327)(H,266,318)(H,267,320)(H,268,335)(H,269,338)(H,270,340)(H,271,330)(H,272,319)(H,273,326)(H,274,339)(H,275,315)(H,276,332)(H,277,331)(H,278,341)(H,280,297)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,348,349)(H4,234,235,243)(H4,236,237,244)(H4,238,239,245)(H4,240,241,246)/b279-116-/t108-,109-,110-,111-,112-,113-,114+,115-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,162-,163?,174-,179-,180-,181-,182+,227-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CSC1CC(=O)N(c2ccc(CC(=O)N/N=C(/C)[C@]3(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)cc2)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CSC1CC(=O)N(c2ccc(CC(=O)NN=C(C)C3(O)Cc4c(O)c5c(c(O)c4C(OC4CC(N)C(O)C(C)O4)C3)C(=O)c3c(OC)cccc3C5=O)cc2)C1=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CO[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC)C(C)CC PZRRGDFOVHTJSJ-HDIXDYEYSA-N . PDC_02084 [C¹⁵]-NPY-Doxo-MBS Investigative . 4985.446 . C227H320N56O70S 2045.8 4982.292249 -17.1659 354 64 73 150 "InChI=1S/C227H320N56O70S/c1-18-108(9)179(214(340)270-147(89-165(231)295)202(328)262-142(81-107(7)8)205(331)277-180(109(10)19-2)215(341)278-181(114(15)287)216(342)258-135(36-26-74-245-226(239)240)190(316)257-137(66-68-164(230)294)195(321)255-134(35-25-73-244-225(237)238)193(319)272-152(222(348)349)86-120-52-64-128(292)65-53-120)276-206(332)145(85-119-50-62-127(291)63-51-119)265-201(327)146(88-122-98-241-104-247-122)266-192(318)133(34-24-72-243-224(235)236)256-198(324)141(80-106(5)6)260-188(314)111(12)249-207(333)153(100-284)273-200(326)144(84-118-48-60-126(290)61-49-118)264-199(325)143(83-117-46-58-125(289)59-47-117)263-191(317)132(33-23-71-242-223(233)234)254-187(313)110(11)248-196(322)140(79-105(3)4)261-203(329)149(92-172(304)305)268-209(335)155(103-354-162-95-169(299)283(221(162)347)123-54-42-121(43-55-123)87-167(297)253-139-94-174(352-115(16)182(139)308)353-161-97-227(350,163(293)102-286)96-130-176(161)186(312)178-177(184(130)310)183(309)129-31-22-41-160(351-17)175(129)185(178)311)275-189(315)112(13)250-211(337)157-38-28-75-279(157)217(343)113(14)251-197(323)148(91-171(302)303)267-194(320)136(67-69-170(300)301)252-168(298)99-246-210(336)156-37-27-77-281(156)220(346)151(90-166(232)296)271-204(330)150(93-173(306)307)269-212(338)159-40-30-78-282(159)219(345)138(32-20-21-70-228)259-208(334)154(101-285)274-213(339)158-39-29-76-280(158)218(344)131(229)82-116-44-56-124(288)57-45-116/h22,31,41-65,98,104-115,131-159,161-162,174,179-182,284-292,308,310,312,350H,18-21,23-30,32-40,66-97,99-103,228-229H2,1-17H3,(H2,230,294)(H2,231,295)(H2,232,296)(H,241,247)(H,246,336)(H,248,322)(H,249,333)(H,250,337)(H,251,323)(H,252,298)(H,253,297)(H,254,313)(H,255,321)(H,256,324)(H,257,316)(H,258,342)(H,259,334)(H,260,314)(H,261,329)(H,262,328)(H,263,317)(H,264,325)(H,265,327)(H,266,318)(H,267,320)(H,268,335)(H,269,338)(H,270,340)(H,271,330)(H,272,319)(H,273,326)(H,274,339)(H,275,315)(H,276,332)(H,277,331)(H,278,341)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,348,349)(H4,233,234,242)(H4,235,236,243)(H4,237,238,244)(H4,239,240,245)/t108-,109-,110-,111-,112-,113-,114+,115-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,161-,162?,174-,179-,180-,181-,182+,227-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CO[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N[H])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CSC1CC(=O)N(c2ccc(CC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)N[C@]([H])(C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)C(CO[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)N[H])C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N[H])C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CSC1CC(=O)N(c2ccc(CC(=O)NC3CC(OC4CC(O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C1=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CO[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1cn([H])cn1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)NC([H])(C(=O)NC(CCCN=C(N)N[H])C(=O)NC(CCC(=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H])C(C)CC)C(C)CC DVUMYNCWFBOFPM-GXMYVRLJSA-N . PDC_02085 NT4-MON ether Investigative . 4729.854 . C222H372N60O51S 1745.69 4726.808069 -6.5763 334 53 63 180 "InChI=1S/C222H372N60O51S/c1-19-137(14)180(274-186(291)152(223)123-133(6)7)204(309)270-168(127-142-63-71-147(283)72-64-142)208(313)279-95-41-59-172(279)200(305)265-162(54-36-88-252-217(233)234)195(300)262-158(51-33-85-249-214(227)228)190(295)246-83-29-25-48-156(261-194(299)161(53-35-87-251-216(231)232)264-197(302)164(56-38-90-254-219(237)238)267-202(307)174-61-43-97-281(174)210(315)170(129-144-67-75-149(285)76-68-144)272-206(311)182(139(16)21-3)276-188(293)154(225)125-135(10)11)189(294)245-82-30-26-49-157(192(297)248-93-79-177(288)259-155(185(226)290)47-24-28-81-243-176(287)80-99-320-101-103-322-105-107-324-109-111-326-113-115-328-117-119-330-121-122-331-120-118-329-116-114-327-112-110-325-108-106-323-104-102-321-100-94-244-178(289)132-333-151-46-32-45-146(131-151)184-179(213(319)332-23-5)141(18)257-222(334)278-184)260-193(298)160(258-167(126-136(12)13)199(304)277-183(140(17)22-4)207(312)273-171(130-145-69-77-150(286)78-70-145)211(316)282-98-44-62-175(282)203(308)268-165(57-39-91-255-220(239)240)198(303)269-166(212(317)318)58-40-92-256-221(241)242)50-27-31-84-247-191(296)159(52-34-86-250-215(229)230)263-196(301)163(55-37-89-253-218(235)236)266-201(306)173-60-42-96-280(173)209(314)169(128-143-65-73-148(284)74-66-143)271-205(310)181(138(15)20-2)275-187(292)153(224)124-134(8)9/h32,45-46,63-78,131,133-140,152-175,180-184,258,283-286H,19-31,33-44,47-62,79-130,132,223-225H2,1-18H3,(H2,226,290)(H,243,287)(H,244,289)(H,245,294)(H,246,295)(H,247,296)(H,248,297)(H,259,288)(H,260,298)(H,261,299)(H,262,300)(H,263,301)(H,264,302)(H,265,305)(H,266,306)(H,267,307)(H,268,308)(H,269,303)(H,270,309)(H,271,310)(H,272,311)(H,273,312)(H,274,291)(H,275,292)(H,276,293)(H,277,304)(H,317,318)(H4,227,228,249)(H4,229,230,250)(H4,231,232,251)(H4,233,234,252)(H4,235,236,253)(H4,237,238,254)(H4,239,240,255)(H4,241,242,256)(H2,257,278,334)/t137-,138-,139-,140-,152-,153-,154-,155?,156?,157?,158-,159-,160?,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,180-,181-,182-,183-,184?/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(CCCCNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1cccc(C2NC(=S)NC(C)=C2C(=O)OCC)c1)C(N)=O)[C@@H](C)CC)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(CCCCNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1cccc(C2NC(=S)NC(C)=C2C(=O)OCC)c1)C(N)=O)C(C)CC)C(=O)O TWLPKSUBULRSJM-KKBDQVNXSA-N . PDC_02086 NT4-CA4 ester Investigative . 4809.911 . C229H380N58O54 1749.32 4806.877194 -4.0305 341 51 65 185 "InChI=1S/C229H380N58O54/c1-21-143(13)189(280-195(297)157(230)128-139(5)6)213(315)276-173(132-147-66-75-153(288)76-67-147)217(319)284-100-42-58-177(284)209(311)271-167(53-37-93-259-225(240)241)204(306)268-163(50-34-90-256-222(234)235)199(301)253-88-30-26-47-161(267-203(305)166(52-36-92-258-224(238)239)270-206(308)169(55-39-95-261-227(244)245)273-211(313)179-60-44-102-286(179)219(321)175(134-149-70-79-155(290)80-71-149)278-215(317)191(145(15)23-3)282-197(299)159(232)130-141(9)10)198(300)252-87-31-27-48-162(201(303)255-98-84-187(294)265-160(194(233)296)46-25-29-86-250-186(293)85-104-329-106-108-331-110-112-333-114-116-335-118-120-337-122-124-339-126-127-340-125-123-338-121-119-336-117-115-334-113-111-332-109-107-330-105-99-251-185(292)62-33-63-188(295)341-182-136-151(74-83-181(182)325-17)64-65-152-137-183(326-18)193(328-20)184(138-152)327-19)266-202(304)165(264-172(131-142(11)12)208(310)283-192(146(16)24-4)216(318)279-176(135-150-72-81-156(291)82-73-150)220(322)287-103-45-61-180(287)212(314)274-170(56-40-96-262-228(246)247)207(309)275-171(221(323)324)57-41-97-263-229(248)249)49-28-32-89-254-200(302)164(51-35-91-257-223(236)237)269-205(307)168(54-38-94-260-226(242)243)272-210(312)178-59-43-101-285(178)218(320)174(133-148-68-77-154(289)78-69-148)277-214(316)190(144(14)22-2)281-196(298)158(231)129-140(7)8/h64-83,136-146,157-180,189-192,264,288-291H,21-63,84-135,230-232H2,1-20H3,(H2,233,296)(H,250,293)(H,251,292)(H,252,300)(H,253,301)(H,254,302)(H,255,303)(H,265,294)(H,266,304)(H,267,305)(H,268,306)(H,269,307)(H,270,308)(H,271,311)(H,272,312)(H,273,313)(H,274,314)(H,275,309)(H,276,315)(H,277,316)(H,278,317)(H,279,318)(H,280,297)(H,281,298)(H,282,299)(H,283,310)(H,323,324)(H4,234,235,256)(H4,236,237,257)(H4,238,239,258)(H4,240,241,259)(H4,242,243,260)(H4,244,245,261)(H4,246,247,262)(H4,248,249,263)/b65-64-/t143-,144-,145-,146-,157-,158-,159-,160?,161?,162?,163-,164-,165?,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,189-,190-,191-,192-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(CCCCNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC(=O)Oc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC)C(N)=O)[C@@H](C)CC)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(CCCCNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC(=O)Oc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1OC)C(N)=O)C(C)CC)C(=O)O MPXOKGKNQZWCON-CVKQMVSWSA-N . PDC_02087 NT4-CA4 ether Investigative . 4753.847 . C226H376N58O53 1732.25 4750.850979 -4.7274 337 51 64 183 "InChI=1S/C226H376N58O53/c1-21-141(13)186(277-192(293)155(227)125-137(5)6)210(311)273-171(129-145-63-72-151(285)73-64-145)214(315)281-97-41-57-175(281)206(307)268-165(52-36-90-256-222(237)238)201(302)265-161(49-33-87-253-219(231)232)196(297)250-85-30-26-46-159(264-200(301)164(51-35-89-255-221(235)236)267-203(304)167(54-38-92-258-224(241)242)270-208(309)177-59-43-99-283(177)216(317)173(131-147-67-76-153(287)77-68-147)275-212(313)188(143(15)23-3)279-194(295)157(229)127-139(9)10)195(296)249-84-31-27-47-160(198(299)252-95-81-184(290)262-158(191(230)292)45-25-29-83-247-183(289)82-101-325-103-105-327-107-109-329-111-113-331-115-117-333-119-121-335-123-124-336-122-120-334-118-116-332-114-112-330-110-108-328-106-104-326-102-96-248-185(291)136-337-180-133-149(71-80-179(180)321-17)61-62-150-134-181(322-18)190(324-20)182(135-150)323-19)263-199(300)163(261-170(128-140(11)12)205(306)280-189(144(16)24-4)213(314)276-174(132-148-69-78-154(288)79-70-148)217(318)284-100-44-60-178(284)209(310)271-168(55-39-93-259-225(243)244)204(305)272-169(218(319)320)56-40-94-260-226(245)246)48-28-32-86-251-197(298)162(50-34-88-254-220(233)234)266-202(303)166(53-37-91-257-223(239)240)269-207(308)176-58-42-98-282(176)215(316)172(130-146-65-74-152(286)75-66-146)274-211(312)187(142(14)22-2)278-193(294)156(228)126-138(7)8/h61-80,133-135,137-144,155-178,186-189,261,285-288H,21-60,81-132,136,227-229H2,1-20H3,(H2,230,292)(H,247,289)(H,248,291)(H,249,296)(H,250,297)(H,251,298)(H,252,299)(H,262,290)(H,263,300)(H,264,301)(H,265,302)(H,266,303)(H,267,304)(H,268,307)(H,269,308)(H,270,309)(H,271,310)(H,272,305)(H,273,311)(H,274,312)(H,275,313)(H,276,314)(H,277,293)(H,278,294)(H,279,295)(H,280,306)(H,319,320)(H4,231,232,253)(H4,233,234,254)(H4,235,236,255)(H4,237,238,256)(H4,239,240,257)(H4,241,242,258)(H4,243,244,259)(H4,245,246,260)/b62-61-/t141-,142-,143-,144-,155-,156-,157-,158?,159?,160?,161-,162-,163?,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,186-,187-,188-,189-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(CCCCNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)N[H])[C@@H](C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC)C(N)=O)[C@@H](C)CC)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(CCCCNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)C(=O)NC(CCCCNC(=O)C(CCCCNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O[H])cc1)NC(=O)C([H])(NC(=O)C(CC(C)C)N[H])C(C)CC)C(=O)NCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1OC)C(N)=O)C(C)CC)C(=O)O DLCPOACIXPGAOE-KKYSGMDCSA-N . PDC_02088 Octreotide doxorubicin conjugate Investigative . 1881.21 . C87H113N15O24S4 630.11 1879.696573 -1.1082 130 22 32 26 "InChI=1S/C87H113N15O24S4/c1-44(105)60(39-103)98-85(120)62-43-130-128-31-29-92-80(115)57(94-67(108)41-124-102-65(40-104)87(122)36-52-70(64(37-87)126-68-35-53(89)74(109)46(3)125-68)78(113)72-71(76(52)111)75(110)51-21-15-24-63(123-4)69(51)77(72)112)25-26-66(107)91-28-30-127-129-42-61(99-79(114)54(90)32-47-16-7-5-8-17-47)84(119)96-58(33-48-18-9-6-10-19-48)82(117)97-59(34-49-38-93-55-22-12-11-20-50(49)55)83(118)95-56(23-13-14-27-88)81(116)101-73(45(2)106)86(121)100-62/h5-12,15-22,24,38,44-46,53-54,56-62,64,68,73-74,93,103-106,109,111,113,122H,13-14,23,25-37,39-43,88-90H2,1-4H3,(H,91,107)(H,92,115)(H,94,108)(H,95,118)(H,96,119)(H,97,117)(H,98,120)(H,99,114)(H,100,121)(H,101,116)/b102-65+/t44-,45-,46+,53+,54-,56+,57+,58+,59-,60-,61+,62+,64+,68+,73+,74-,87+/m1/s1" COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/OCC(=O)N[C@H]1CCC(=O)NCCSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](CO)[C@@H](C)O)CSSCCNC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(CO)=NOCC(=O)NC1CCC(=O)NCCSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c4ccccc24)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(C(=O)NC(CO)C(C)O)CSSCCNC1=O)CC3OC1CC(N)C(O)C(C)O1 QNNZROAVZWCSKP-KHFBESNSSA-N . PDC_02089 NH₂-GCKSYR-PC4AP-DOX Investigative . 1917.885 . C84H104N14O36S 755.58 1916.645837 -1.7527 135 18 39 50 "InChI=1S/C84H104N14O36S/c1-38-70(105)47(24-65(131-38)132-58-30-83(118,60(102)33-100)29-44-67(58)74(109)69-68(72(44)107)71(106)43-11-9-14-53(123-2)66(43)73(69)108)95-82(117)133-61-28-64(128-34-40-22-54(124-3)56(126-5)25-51(40)97(119)120)134-84(61,129-35-41-23-55(125-4)57(127-6)26-52(41)98(121)122)37-130-96-63(104)27-59(79(96)114)135-36-50(90-62(103)31-86)78(113)91-45(12-7-8-19-85)75(110)94-49(32-99)77(112)93-48(21-39-15-17-42(101)18-16-39)76(111)92-46(80(115)116)13-10-20-89-81(87)88/h9,11,14-18,22-23,25-26,38,45-50,58-59,61,64-65,70,99-101,105,107,109,118H,7-8,10,12-13,19-21,24,27-37,85-86H2,1-6H3,(H,90,103)(H,91,113)(H,92,111)(H,93,112)(H,94,110)(H,95,117)(H,115,116)(H4,87,88,89)/t38-,45-,46-,47-,48-,49-,50-,58-,59?,61?,64?,65-,70+,83-,84?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)CN)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)CN)C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCN=C(N)N[H])C(=O)O IYELLLGYCWRYGN-PVXIEZCJSA-N . PDC_02090 Ac-NH-GCASYR-PC4AP-DOX Investigative . 1902.826 . C83H99N13O37S 732.64 1901.598552 -1.6844 134 17 38 46 "InChI=1S/C83H99N13O37S/c1-36(74(109)92-48(30-97)76(111)91-47(19-39-14-16-42(100)17-15-39)75(110)90-45(79(114)115)12-10-18-86-80(84)85)88-77(112)49(89-61(102)29-87-38(3)99)34-134-58-25-62(103)94(78(58)113)129-35-83(128-33-41-21-54(124-6)56(126-8)24-51(41)96(120)121)60(26-63(133-83)127-32-40-20-53(123-5)55(125-7)23-50(40)95(118)119)132-81(116)93-46-22-64(130-37(2)69(46)104)131-57-28-82(117,59(101)31-98)27-44-66(57)73(108)68-67(71(44)106)70(105)43-11-9-13-52(122-4)65(43)72(68)107/h9,11,13-17,20-21,23-24,36-37,45-49,57-58,60,63-64,69,97-98,100,104,106,108,117H,10,12,18-19,22,25-35H2,1-8H3,(H,87,99)(H,88,112)(H,89,102)(H,90,110)(H,91,111)(H,92,109)(H,93,116)(H,114,115)(H4,84,85,86)/t36-,37-,45-,46-,47-,48-,49-,57-,58?,60?,63?,64-,69+,82-,83?/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](C)NC(=O)[C@H](CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)CNC(C)=O)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(C)NC(=O)C(CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)CNC(C)=O)C(=O)O AGHFMNBFVOOZOT-FEORWXLTSA-N . PDC_02091 NH₂-GCASYR-PC4AP-DOX Investigative . 1860.789 . C81H97N13O36S 729.56 1859.587987 -1.8618 131 17 38 46 "InChI=1S/C81H97N13O36S/c1-35(72(106)90-46(29-95)74(108)89-45(18-37-13-15-40(97)16-14-37)73(107)88-43(77(111)112)11-9-17-85-78(83)84)86-75(109)47(87-59(99)28-82)33-131-56-24-60(100)92(76(56)110)126-34-81(125-32-39-20-52(121-5)54(123-7)23-49(39)94(117)118)58(25-61(130-81)124-31-38-19-51(120-4)53(122-6)22-48(38)93(115)116)129-79(113)91-44-21-62(127-36(2)67(44)101)128-55-27-80(114,57(98)30-96)26-42-64(55)71(105)66-65(69(42)103)68(102)41-10-8-12-50(119-3)63(41)70(66)104/h8,10,12-16,19-20,22-23,35-36,43-47,55-56,58,61-62,67,95-97,101,103,105,114H,9,11,17-18,21,24-34,82H2,1-7H3,(H,86,109)(H,87,99)(H,88,107)(H,89,108)(H,90,106)(H,91,113)(H,111,112)(H4,83,84,85)/t35-,36-,43-,44-,45-,46-,47-,55-,56?,58?,61?,62-,67+,80-,81?/m0/s1" [H]NCC(=O)N[C@@H](CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)O [H]NCC(=O)NC(CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)C(=O)NC(C)C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCN=C(N)N[H])C(=O)O GDAURRFAUKPENB-RAPVKJDKSA-N . PDC_02092 Ac-NH-GCKSYR-PC4AP-DOX Investigative . 1959.922 . C86H106N14O37S 758.66 1958.656401 -1.5753 138 18 39 51 "InChI=1S/C86H106N14O37S/c1-39-72(108)49(25-67(134-39)135-60-31-85(121,62(105)34-102)30-46-69(60)76(112)71-70(74(46)110)73(109)45-12-10-15-55(126-3)68(45)75(71)111)97-84(120)136-63-29-66(131-35-42-23-56(127-4)58(129-6)26-53(42)99(122)123)137-86(63,132-36-43-24-57(128-5)59(130-7)27-54(43)100(124)125)38-133-98-65(107)28-61(81(98)117)138-37-52(92-64(106)32-91-40(2)103)80(116)93-47(13-8-9-20-87)77(113)96-51(33-101)79(115)95-50(22-41-16-18-44(104)19-17-41)78(114)94-48(82(118)119)14-11-21-90-83(88)89/h10,12,15-19,23-24,26-27,39,47-52,60-61,63,66-67,72,101-102,104,108,110,112,121H,8-9,11,13-14,20-22,25,28-38,87H2,1-7H3,(H,91,103)(H,92,106)(H,93,116)(H,94,114)(H,95,115)(H,96,113)(H,97,120)(H,118,119)(H4,88,89,90)/t39-,47-,48-,49-,50-,51-,52-,60-,61?,63?,66?,67-,72+,85-,86?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)CNC(C)=O)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)CNC(C)=O)C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCN=C(N)N[H])C(=O)O TZGFDIRWPZRXQA-KNFQJNFXSA-N . PDC_02093 NH₂-GRDWQSCMEYKTHN-PC4AP-DOX Investigative . 2959.984 . C128H163N27O51S2 1213.86 2958.043266 -6.5702 208 33 54 86 "InChI=1S/C128H163N27O51S2/c1-57(158)105(122(185)147-77(37-63-49-135-56-138-63)118(181)148-79(124(187)188)38-94(132)162)152-115(178)70(18-11-12-30-129)140-116(179)75(33-59-21-23-64(159)24-22-59)144-112(175)72(26-28-97(165)166)141-114(177)73(29-32-207-8)143-121(184)81(150-120(183)80(50-156)149-113(176)71(25-27-93(131)161)142-117(180)76(34-60-48-137-68-17-10-9-15-65(60)68)145-119(182)78(39-98(167)168)146-111(174)69(139-95(163)47-130)19-14-31-136-125(133)134)54-208-90-43-96(164)153(123(90)186)202-55-128(201-53-62-36-86(197-5)88(199-7)42-83(62)155(193)194)92(44-99(206-128)200-52-61-35-85(196-4)87(198-6)41-82(61)154(191)192)205-126(189)151-74-40-100(203-58(2)106(74)169)204-89-46-127(190,91(160)51-157)45-67-102(89)110(173)104-103(108(67)171)107(170)66-16-13-20-84(195-3)101(66)109(104)172/h9-10,13,15-17,20-24,35-36,41-42,48-49,56-58,69-81,89-90,92,99-100,105-106,137,156-159,169,171,173,190H,11-12,14,18-19,25-34,37-40,43-47,50-55,129-130H2,1-8H3,(H2,131,161)(H2,132,162)(H,135,138)(H,139,163)(H,140,179)(H,141,177)(H,142,180)(H,143,184)(H,144,175)(H,145,182)(H,146,174)(H,147,185)(H,148,181)(H,149,176)(H,150,183)(H,151,189)(H,152,178)(H,165,166)(H,167,168)(H,187,188)(H4,133,134,136)/t57-,58+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,89+,90?,92?,99?,100+,105+,106-,127+,128?/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(=O)N[H])C(=O)O)[C@@H](C)O[H] [H]NCCCCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CSC1CC(=O)N(OCC2(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])OC(OCc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)C(CO[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N[H])NC(=O)CN[H])C(=O)NC([H])(C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(=O)N[H])C(=O)O)C(C)O[H] CZSFVOMWEHFKEU-ICIRNPGXSA-N . PDC_02094 NH₂-GCKSYR-C4AP-DOX Investigative . 1527.537 . C66H86N12O28S 654.38 1526.539521 -6.0525 107 20 31 39 "InChI=1S/C66H86N12O28S/c1-28-52(86)35(18-47(103-28)104-40-22-65(99,42(82)25-80)21-32-49(40)56(90)51-50(54(32)88)53(87)31-7-5-10-39(101-2)48(31)55(51)89)77-64(98)105-43-20-46(85)106-66(43,100)27-102-78-45(84)19-41(61(78)95)107-26-38(72-44(83)23-68)60(94)73-33(8-3-4-15-67)57(91)76-37(24-79)59(93)75-36(17-29-11-13-30(81)14-12-29)58(92)74-34(62(96)97)9-6-16-71-63(69)70/h5,7,10-14,28,33-38,40-41,43,46-47,52,79-81,85-86,88,90,99-100H,3-4,6,8-9,15-27,67-68H2,1-2H3,(H,72,83)(H,73,94)(H,74,92)(H,75,93)(H,76,91)(H,77,98)(H,96,97)(H4,69,70,71)/t28-,33-,34-,35-,36-,37-,38-,40-,41?,43?,46?,47-,52+,65-,66?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)CN[H])C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)CN[H])C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCN=C(N)N[H])C(=O)O VICJPVPZRGOJNT-KWRMIDRFSA-N . PDC_02095 Ac-NH-GCASYR-C4AP-DOX Investigative . 1512.478 . C65H81N11O29S 631.44 1511.492237 -5.9842 106 19 30 34 "InChI=1S/C65H81N11O29S/c1-26(56(90)74-36(22-77)58(92)73-35(15-29-10-12-30(80)13-11-29)57(91)72-33(61(95)96)8-6-14-68-62(66)67)70-59(93)37(71-43(82)21-69-28(3)79)24-106-40-17-44(83)76(60(40)94)101-25-65(99)42(18-45(84)105-65)104-63(97)75-34-16-46(102-27(2)51(34)85)103-39-20-64(98,41(81)23-78)19-32-48(39)55(89)50-49(53(32)87)52(86)31-7-5-9-38(100-4)47(31)54(50)88/h5,7,9-13,26-27,33-37,39-40,42,45-46,51,77-78,80,84-85,87,89,98-99H,6,8,14-25H2,1-4H3,(H,69,79)(H,70,93)(H,71,82)(H,72,91)(H,73,92)(H,74,90)(H,75,97)(H,95,96)(H4,66,67,68)/t26-,27-,33-,34-,35-,36-,37-,39-,40?,42?,45?,46-,51+,64-,65?/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](C)NC(=O)[C@H](CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)CNC(C)=O)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(C)NC(=O)C(CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)CNC(C)=O)C(=O)O WOTIHWSGMXZJPX-HIGSOWASSA-N . PDC_02096 NH₂-GCASYR-C4AP-DOX Investigative . 1470.441 . C63H79N11O28S 628.36 1469.481672 -6.1616 103 19 30 33 "InChI=1S/C63H79N11O28S/c1-25(54(87)72-34(21-75)56(89)71-33(14-27-9-11-28(77)12-10-27)55(88)70-31(59(92)93)7-5-13-67-60(65)66)68-57(90)35(69-41(79)20-64)23-103-38-16-42(80)74(58(38)91)98-24-63(96)40(17-43(81)102-63)101-61(94)73-32-15-44(99-26(2)49(32)82)100-37-19-62(95,39(78)22-76)18-30-46(37)53(86)48-47(51(30)84)50(83)29-6-4-8-36(97-3)45(29)52(48)85/h4,6,8-12,25-26,31-35,37-38,40,43-44,49,75-77,81-82,84,86,95-96H,5,7,13-24,64H2,1-3H3,(H,68,90)(H,69,79)(H,70,88)(H,71,89)(H,72,87)(H,73,94)(H,92,93)(H4,65,66,67)/t25-,26-,31-,32-,33-,34-,35-,37-,38?,40?,43?,44-,49+,62-,63?/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](C)NC(=O)[C@H](CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)CN)C(=O)O [H]NC(N)=NCCCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(C)NC(=O)C(CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)CN)C(=O)O ZXDPCVBARYTLNU-FYDNVOGPSA-N . PDC_02097 Ac-NH-GCKSYR-C4AP-DOX Investigative . 1569.574 . C68H88N12O29S 657.46 1568.550086 -5.8751 110 20 31 39 "InChI=1S/C68H88N12O29S/c1-29-54(89)37(19-49(106-29)107-42-23-67(102,44(85)26-82)22-34-51(42)58(93)53-52(56(34)91)55(90)33-8-6-11-41(104-3)50(33)57(53)92)79-66(101)108-45-21-48(88)109-68(45,103)28-105-80-47(87)20-43(63(80)98)110-27-40(74-46(86)24-73-30(2)83)62(97)75-35(9-4-5-16-69)59(94)78-39(25-81)61(96)77-38(18-31-12-14-32(84)15-13-31)60(95)76-36(64(99)100)10-7-17-72-65(70)71/h6,8,11-15,29,35-40,42-43,45,48-49,54,81-82,84,88-89,91,93,102-103H,4-5,7,9-10,16-28,69H2,1-3H3,(H,73,83)(H,74,86)(H,75,97)(H,76,95)(H,77,96)(H,78,94)(H,79,101)(H,99,100)(H4,70,71,72)/t29-,35-,36-,37-,38-,39-,40-,42-,43?,45?,48?,49-,54+,67-,68?/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)CNC(C)=O)C(=O)N[C@@H](CO[H])C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)N[C@@H](CCC/N=C(/N)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)CNC(C)=O)C(=O)NC(CO[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCN=C(N)N[H])C(=O)O ZICCKKMONZNODX-VXGSVNACSA-N . PDC_02098 NH₂-GRDWQSCMEYKTHN-C4AP-DOX Investigative . 2569.636 . C110H145N25O43S2 1112.66 2567.93695 -10.87 180 35 46 74 "InChI=1S/C110H145N25O43S2/c1-47(138)87(104(166)129-65(31-51-41-117-46-120-51)100(162)130-67(106(168)169)32-76(114)142)134-97(159)58(14-7-8-26-111)122-98(160)63(29-49-17-19-52(139)20-18-49)126-94(156)60(22-24-79(145)146)123-96(158)61(25-28-179-4)125-103(165)69(132-102(164)68(42-136)131-95(157)59(21-23-75(113)141)124-99(161)64(30-50-40-119-56-13-6-5-11-53(50)56)127-101(163)66(33-80(147)148)128-93(155)57(121-77(143)39-112)15-10-27-118-107(115)116)44-180-72-35-78(144)135(105(72)167)174-45-110(172)74(36-81(149)178-110)177-108(170)133-62-34-82(175-48(2)88(62)150)176-71-38-109(171,73(140)43-137)37-55-84(71)92(154)86-85(90(55)152)89(151)54-12-9-16-70(173-3)83(54)91(86)153/h5-6,9,11-13,16-20,40-41,46-48,57-69,71-72,74,81-82,87-88,119,136-139,149-150,152,154,171-172H,7-8,10,14-15,21-39,42-45,111-112H2,1-4H3,(H2,113,141)(H2,114,142)(H,117,120)(H,121,143)(H,122,160)(H,123,158)(H,124,161)(H,125,165)(H,126,156)(H,127,163)(H,128,155)(H,129,166)(H,130,162)(H,131,157)(H,132,164)(H,133,170)(H,134,159)(H,145,146)(H,147,148)(H,168,169)(H4,115,116,118)/t47-,48+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72?,74?,81?,82+,87+,88-,109+,110?/m1/s1" [H]NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)CN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](Cc1cn([H])cn1)C(=O)N[C@@H](CC(=O)N[H])C(=O)O)[C@@H](C)O[H] [H]NCCCCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CSC1CC(=O)N(OCC2(O)OC(O)CC2OC(=O)NC2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O)NC(=O)C(CO[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N[H])NC(=O)CN[H])C(=O)NC([H])(C(=O)NC(Cc1cn([H])cn1)C(=O)NC(CC(=O)N[H])C(=O)O)C(C)O[H] SGWROWIMKGXOJL-KOBKTTLCSA-N . PDC_02099 SN38(10)-CRGDK Investigative . 1056.191 . C46H61N11O14S2 415.16 1055.384088 -1.0413 73 11 19 30 "InChI=1S/C46H61N11O14S2/c1-3-24-25-16-23(10-11-30(25)54-38-26(24)20-57-34(38)17-28-27(42(57)65)21-70-44(68)46(28,69)4-2)71-37(61)12-15-72-73-22-29(48)39(62)55-31(9-7-14-51-45(49)50)40(63)52-19-35(58)53-33(18-36(59)60)41(64)56-32(43(66)67)8-5-6-13-47/h10-11,16-17,29,31-33,69H,3-9,12-15,18-22,47-48H2,1-2H3,(H,52,63)(H,53,58)(H,55,62)(H,56,64)(H,59,60)(H,66,67)(H4,49,50,51)/t29-,31-,32-,33-,46-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)N[H])C(=O)O KTVRRXSERSHTCX-AOAKETMRSA-N . PDC_02100 SN38(10)-4-CRGDK Investigative . 1128.254 . C49H65N11O16S2 441.46 1127.405217 -1.108 78 11 21 33 "InChI=1S/C49H65N11O16S2/c1-3-26-27-18-25(10-11-32(27)57-41-28(26)22-60-36(41)19-30-29(45(60)69)23-75-47(72)49(30,73)4-2)76-40(65)13-12-39(64)74-16-17-77-78-24-31(51)42(66)58-33(9-7-15-54-48(52)53)43(67)55-21-37(61)56-35(20-38(62)63)44(68)59-34(46(70)71)8-5-6-14-50/h10-11,18-19,31,33-35,73H,3-9,12-17,20-24,50-51H2,1-2H3,(H,55,67)(H,56,61)(H,58,66)(H,59,68)(H,62,63)(H,70,71)(H4,52,53,54)/t31-,33-,34-,35-,49-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)N[H])C(=O)O BSQCSQPMAACTNW-XRTSIQPFSA-N . PDC_02101 SN38(10)-5-CRGDK Investigative . 1142.281 . C50H67N11O16S2 441.46 1141.420867 -0.7179 79 11 21 34 "InChI=1S/C50H67N11O16S2/c1-3-27-28-19-26(13-14-33(28)58-42-29(27)23-61-37(42)20-31-30(46(61)70)24-76-48(73)50(31,74)4-2)77-41(66)12-7-11-40(65)75-17-18-78-79-25-32(52)43(67)59-34(10-8-16-55-49(53)54)44(68)56-22-38(62)57-36(21-39(63)64)45(69)60-35(47(71)72)9-5-6-15-51/h13-14,19-20,32,34-36,74H,3-12,15-18,21-25,51-52H2,1-2H3,(H,56,68)(H,57,62)(H,59,67)(H,60,69)(H,63,64)(H,71,72)(H4,53,54,55)/t32-,34-,35-,36-,50-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCOC(=O)CCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCOC(=O)CCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)N[H])C(=O)O GJOONROEOQUULM-VHISYIITSA-N . PDC_02102 SN38(10)-(Ac)CGVQIRGDK Investigative . 1495.704 . C66H94N16O20S2 577.73 1494.627171 -2.3257 104 16 24 44 "InChI=1S/C66H94N16O20S2/c1-8-33(6)54(61(95)77-42(15-13-22-71-65(69)70)56(90)72-27-49(85)75-45(26-51(87)88)59(93)79-44(63(97)98)14-11-12-21-67)81-58(92)43(18-19-48(68)84)78-60(94)53(32(4)5)80-50(86)28-73-57(91)46(74-34(7)83)31-104-103-23-20-52(89)102-35-16-17-41-37(24-35)36(9-2)38-29-82-47(55(38)76-41)25-40-39(62(82)96)30-101-64(99)66(40,100)10-3/h16-17,24-25,32-33,42-46,53-54,100H,8-15,18-23,26-31,67H2,1-7H3,(H2,68,84)(H,72,90)(H,73,91)(H,74,83)(H,75,85)(H,77,95)(H,78,94)(H,79,93)(H,80,86)(H,81,92)(H,87,88)(H,97,98)(H4,69,70,71)/t33-,42-,43-,44-,45-,46-,53-,54-,66-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C([H])(NC(=O)C(CCC(=O)N[H])NC(=O)C(NC(=O)CNC(=O)C(CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(C)C)C(C)CC)C(=O)O WZAHIQZRRIZRMW-KTMWHRFASA-N . PDC_02103 SN38(10)-4-(Ac)CGVQIRGDK Investigative . 1567.767 . C69H98N16O22S2 604.03 1566.648301 -2.3924 109 16 26 47 "InChI=1S/C69H98N16O22S2/c1-8-35(6)57(64(99)80-44(15-13-23-74-68(72)73)59(94)75-29-51(88)78-47(28-53(90)91)62(97)82-46(66(101)102)14-11-12-22-70)84-61(96)45(18-19-50(71)87)81-63(98)56(34(4)5)83-52(89)30-76-60(95)48(77-36(7)86)33-109-108-25-24-105-54(92)20-21-55(93)107-37-16-17-43-39(26-37)38(9-2)40-31-85-49(58(40)79-43)27-42-41(65(85)100)32-106-67(103)69(42,104)10-3/h16-17,26-27,34-35,44-48,56-57,104H,8-15,18-25,28-33,70H2,1-7H3,(H2,71,87)(H,75,94)(H,76,95)(H,77,86)(H,78,88)(H,80,99)(H,81,98)(H,82,97)(H,83,89)(H,84,96)(H,90,91)(H,101,102)(H4,72,73,74)/t35-,44-,45-,46-,47-,48-,56-,57-,69-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C([H])(NC(=O)C(CCC(=O)N[H])NC(=O)C(NC(=O)CNC(=O)C(CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(C)C)C(C)CC)C(=O)O PYXJMKBDYSLSJE-SGETVMGYSA-N . PDC_02104 SN38(10)-(Ac)CRGDK Investigative . 1098.228 . C48H63N11O15S2 418.24 1097.394652 -0.8639 76 11 19 30 "InChI=1S/C48H63N11O15S2/c1-4-26-27-17-25(11-12-31(27)56-40-28(26)21-59-36(40)18-30-29(44(59)68)22-73-46(71)48(30,72)5-2)74-39(64)13-16-75-76-23-35(54-24(3)60)43(67)57-32(10-8-15-52-47(50)51)41(65)53-20-37(61)55-34(19-38(62)63)42(66)58-33(45(69)70)9-6-7-14-49/h11-12,17-18,32-35,72H,4-10,13-16,19-23,49H2,1-3H3,(H,53,65)(H,54,60)(H,55,61)(H,57,67)(H,58,66)(H,62,63)(H,69,70)(H4,50,51,52)/t32-,33-,34-,35-,48-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(=O)O GANGINIJDRQOAQ-RPGYJAJRSA-N . PDC_02105 SN38(10)-4-(Ac)CRGDK Investigative . 1170.291 . C51H67N11O17S2 444.54 1169.415782 -0.9306 81 11 21 33 "InChI=1S/C51H67N11O17S2/c1-4-28-29-19-27(11-12-33(29)59-43-30(28)23-62-38(43)20-32-31(47(62)72)24-78-49(75)51(32,76)5-2)79-42(68)14-13-41(67)77-17-18-80-81-25-37(57-26(3)63)46(71)60-34(10-8-16-55-50(53)54)44(69)56-22-39(64)58-36(21-40(65)66)45(70)61-35(48(73)74)9-6-7-15-52/h11-12,19-20,34-37,76H,4-10,13-18,21-25,52H2,1-3H3,(H,56,69)(H,57,63)(H,58,64)(H,60,71)(H,61,70)(H,65,66)(H,73,74)(H4,53,54,55)/t34-,35-,36-,37-,51-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(=O)O MUWUFPUPGDQEDJ-ACSRCKLOSA-N . PDC_02106 SN38(10)-5-(Ac)CRGDK Investigative . 1184.318 . C52H69N11O17S2 444.54 1183.431432 -0.5405 82 11 21 34 "InChI=1S/C52H69N11O17S2/c1-4-29-30-20-28(14-15-34(30)60-44-31(29)24-63-39(44)21-33-32(48(63)73)25-79-50(76)52(33,77)5-2)80-43(69)13-8-12-42(68)78-18-19-81-82-26-38(58-27(3)64)47(72)61-35(11-9-17-56-51(54)55)45(70)57-23-40(65)59-37(22-41(66)67)46(71)62-36(49(74)75)10-6-7-16-53/h14-15,20-21,35-38,77H,4-13,16-19,22-26,53H2,1-3H3,(H,57,70)(H,58,64)(H,59,65)(H,61,72)(H,62,71)(H,66,67)(H,74,75)(H4,54,55,56)/t35-,36-,37-,38-,52-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCOC(=O)CCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCOC(=O)CCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(=O)O CUMJTJALJONYML-YTSVLEJPSA-N . PDC_02107 SN38(10)-CRRGDK Investigative . 1212.38 . C52H73N15O15S2 508.66 1211.485199 -2.5029 84 14 21 36 "InChI=1S/C52H73N15O15S2/c1-3-27-28-19-26(12-13-33(28)63-42-29(27)23-67-38(42)20-31-30(47(67)76)24-81-49(79)52(31,80)4-2)82-41(71)14-18-83-84-25-32(54)43(72)64-35(11-8-17-60-51(57)58)45(74)65-34(10-7-16-59-50(55)56)44(73)61-22-39(68)62-37(21-40(69)70)46(75)66-36(48(77)78)9-5-6-15-53/h12-13,19-20,32,34-37,80H,3-11,14-18,21-25,53-54H2,1-2H3,(H,61,73)(H,62,68)(H,64,72)(H,65,74)(H,66,75)(H,69,70)(H,77,78)(H4,55,56,59)(H4,57,58,60)/t32-,34-,35-,36-,37-,52-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)N[H])C(=O)O DGCULVXPRVPDFA-ANCZRUGZSA-N . PDC_02108 SN38(10)-4-CDRGDK Investigative . 1243.342 . C53H70N12O19S2 507.86 1242.43216 -2.1485 86 13 23 37 "InChI=1S/C53H70N12O19S2/c1-3-27-28-18-26(10-11-33(28)61-44-29(27)23-65-38(44)19-31-30(49(65)77)24-83-51(80)53(31,81)4-2)84-43(72)13-12-42(71)82-16-17-85-86-25-32(55)45(73)64-37(21-41(69)70)48(76)62-34(9-7-15-58-52(56)57)46(74)59-22-39(66)60-36(20-40(67)68)47(75)63-35(50(78)79)8-5-6-14-54/h10-11,18-19,32,34-37,81H,3-9,12-17,20-25,54-55H2,1-2H3,(H,59,74)(H,60,66)(H,62,76)(H,63,75)(H,64,73)(H,67,68)(H,69,70)(H,78,79)(H4,56,57,58)/t32-,34-,35-,36-,37-,53-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(=O)O)NC(=O)C(CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)N[H])C(=O)O WYLWXFQITVIWAY-WSWONQJTSA-N . PDC_02109 SN38(10)-4-(Ac)CDRGDK Investigative . 1285.379 . C55H72N12O20S2 510.94 1284.442725 -1.9711 89 13 23 37 "InChI=1S/C55H72N12O20S2/c1-4-29-30-19-28(11-12-34(30)63-46-31(29)24-67-40(46)20-33-32(51(67)80)25-86-53(83)55(33,84)5-2)87-45(75)14-13-44(74)85-17-18-88-89-26-39(61-27(3)68)50(79)66-38(22-43(72)73)49(78)64-35(10-8-16-59-54(57)58)47(76)60-23-41(69)62-37(21-42(70)71)48(77)65-36(52(81)82)9-6-7-15-56/h11-12,19-20,35-39,84H,4-10,13-18,21-26,56H2,1-3H3,(H,60,76)(H,61,68)(H,62,69)(H,64,78)(H,65,77)(H,66,79)(H,70,71)(H,72,73)(H,81,82)(H4,57,58,59)/t35-,36-,37-,38-,39-,55-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(=O)O)NC(=O)C(CSSCCOC(=O)CCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(=O)O NEYYWGVQXFLEQM-SWRQYSQUSA-N . PDC_02110 SN38(10)-(Ac)CDRGDK Investigative . 1213.316 . C52H68N12O18S2 484.64 1212.421595 -1.9044 84 13 21 34 "InChI=1S/C52H68N12O18S2/c1-4-27-28-17-26(11-12-32(28)60-43-29(27)22-64-38(43)18-31-30(48(64)76)23-81-50(79)52(31,80)5-2)82-42(71)13-16-83-84-24-37(58-25(3)65)47(75)63-36(20-41(69)70)46(74)61-33(10-8-15-56-51(54)55)44(72)57-21-39(66)59-35(19-40(67)68)45(73)62-34(49(77)78)9-6-7-14-53/h11-12,17-18,33-37,80H,4-10,13-16,19-24,53H2,1-3H3,(H,57,72)(H,58,65)(H,59,66)(H,61,74)(H,62,73)(H,63,75)(H,67,68)(H,69,70)(H,77,78)(H4,54,55,56)/t33-,34-,35-,36-,37-,52-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)NC(C)=O)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(=O)O)NC(=O)C(CSSCCC(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)NC(C)=O)C(=O)O QDBPHTCFMPROTL-AFDIWUQYSA-N . PDC_02111 SN38(20)-4-CRGDK Investigative . 1128.254 . C49H65N11O16S2 441.46 1127.405217 -0.7569 78 11 21 33 "InChI=1S/C49H65N11O16S2/c1-3-26-27-18-25(61)10-11-32(27)57-41-28(26)22-60-36(41)19-30-29(45(60)70)23-75-47(73)49(30,4-2)76-40(66)13-12-39(65)74-16-17-77-78-24-31(51)42(67)58-33(9-7-15-54-48(52)53)43(68)55-21-37(62)56-35(20-38(63)64)44(69)59-34(46(71)72)8-5-6-14-50/h10-11,18-19,31,33-35,61H,3-9,12-17,20-24,50-51H2,1-2H3,(H,55,68)(H,56,62)(H,58,67)(H,59,69)(H,63,64)(H,71,72)(H4,52,53,54)/t31-,33-,34-,35-,49-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCOC(=O)CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)N[H])C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCOC(=O)CCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)N[H])C(=O)O PIZHOWBZTOJVCO-XRTSIQPFSA-N . PDC_02112 SN38(20)-CRGDK Investigative . 1098.228 . C48H63N11O15S2 418.24 1097.394652 -0.5128 76 11 19 30 "InChI=1S/C48H63N11O15S2/c1-4-26-27-17-25(61)11-12-31(27)56-40-28(26)21-59-36(40)18-30-29(44(59)69)22-73-46(72)48(30,5-2)74-39(65)13-16-75-76-23-35(54-24(3)60)43(68)57-32(10-8-15-52-47(50)51)41(66)53-20-37(62)55-34(19-38(63)64)42(67)58-33(45(70)71)9-6-7-14-49/h11-12,17-18,32-35,61H,4-10,13-16,19-23,49H2,1-3H3,(H,53,66)(H,54,60)(H,55,62)(H,57,68)(H,58,67)(H,63,64)(H,70,71)(H4,50,51,52)/t32-,33-,34-,35-,48-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)NC(C)=O)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)NC(C)=O)C(=O)O YOEOWROWJUPFDD-RPGYJAJRSA-N . PDC_02113 (MOM)SN38(20)-CRGDK Investigative . 1100.244 . C48H65N11O15S2 413.39 1099.410302 -0.4131 76 10 20 32 "InChI=1S/C48H65N11O15S2/c1-4-26-27-17-25(73-24-71-3)11-12-32(27)56-40-28(26)21-59-36(40)18-30-29(44(59)67)22-72-46(70)48(30,5-2)74-39(63)13-16-75-76-23-31(50)41(64)57-33(10-8-15-53-47(51)52)42(65)54-20-37(60)55-35(19-38(61)62)43(66)58-34(45(68)69)9-6-7-14-49/h11-12,17-18,31,33-35H,4-10,13-16,19-24,49-50H2,1-3H3,(H,54,65)(H,55,60)(H,57,64)(H,58,66)(H,61,62)(H,68,69)(H4,51,52,53)/t31-,33-,34-,35-,48-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@H](N)CSSCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCOC)cc1c2CC)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(N)CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCOC)cc1c2CC)C(=O)O XVOGWYZTLOSKOP-WWDCWLJKSA-N . PDC_02114 (MOM)SN38(20)-(Ac)CRGDK Investigative . 1142.281 . C50H67N11O16S2 416.47 1141.420867 -0.2357 79 10 20 33 "InChI=1S/C50H67N11O16S2/c1-5-28-29-18-27(76-25-74-4)12-13-33(29)58-42-30(28)22-61-38(42)19-32-31(46(61)70)23-75-48(73)50(32,6-2)77-41(66)14-17-78-79-24-37(56-26(3)62)45(69)59-34(11-9-16-54-49(52)53)43(67)55-21-39(63)57-36(20-40(64)65)44(68)60-35(47(71)72)10-7-8-15-51/h12-13,18-19,34-37H,5-11,14-17,20-25,51H2,1-4H3,(H,55,67)(H,56,62)(H,57,63)(H,59,69)(H,60,68)(H,64,65)(H,71,72)(H4,52,53,54)/t34-,35-,36-,37-,50-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CSSCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCOC)cc1c2CC)NC(C)=O)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCOC)cc1c2CC)NC(C)=O)C(=O)O JOGDEGBSVYGKCU-PPYDJLPDSA-N . PDC_02115 (MOM)SN38(20)-(Ac)CGVQIRGDK Investigative . 1539.757 . C68H98N16O21S2 575.96 1538.653386 -1.6975 107 15 25 47 "InChI=1S/C68H98N16O21S2/c1-9-35(6)56(63(97)79-44(16-14-23-73-67(71)72)58(92)74-28-51(87)77-47(27-53(89)90)61(95)81-46(65(99)100)15-12-13-22-69)83-60(94)45(19-20-50(70)86)80-62(96)55(34(4)5)82-52(88)29-75-59(93)48(76-36(7)85)32-107-106-24-21-54(91)105-68(11-3)42-26-49-57-40(30-84(49)64(98)41(42)31-103-66(68)101)38(10-2)39-25-37(104-33-102-8)17-18-43(39)78-57/h17-18,25-26,34-35,44-48,55-56H,9-16,19-24,27-33,69H2,1-8H3,(H2,70,86)(H,74,92)(H,75,93)(H,76,85)(H,77,87)(H,79,97)(H,80,96)(H,81,95)(H,82,88)(H,83,94)(H,89,90)(H,99,100)(H4,71,72,73)/t35-,44-,45-,46-,47-,48-,55-,56-,68-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSSCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCOC)cc1c2CC)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)O [H]NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C([H])(NC(=O)C(CCC(=O)N[H])NC(=O)C(NC(=O)CNC(=O)C(CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCOC)cc1c2CC)NC(C)=O)C(C)C)C(C)CC)C(=O)O WTTZDMFZYYXIRW-ODRJWNOJSA-N . PDC_02116 Pentagastrin-(+)-duocarmycin SA conjugate Investigative . 1160.704 . C58H62ClN9O13S 325.7 1159.387632 4.7742 82 10 13 26 "InChI=1S/C58H62ClN9O13S/c1-79-46-24-32-22-43(64-50(32)52(81-3)51(46)80-2)58(78)68-29-34(27-59)49-36-15-14-31(21-37(36)45(69)26-44(49)68)54(74)61-18-16-47(70)63-41(23-33-28-62-38-13-9-8-12-35(33)38)56(76)65-39(17-19-82-4)55(75)67-42(25-48(71)72)57(77)66-40(53(60)73)20-30-10-6-5-7-11-30/h5-15,21-22,24,26,28,34,39-42,62,64,69H,16-20,23,25,27,29H2,1-4H3,(H2,60,73)(H,61,74)(H,63,70)(H,65,76)(H,66,77)(H,67,75)(H,71,72)/t34?,39-,40-,41-,42-/m0/s1" COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3cc(C(=O)NCCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(N)=O)ccc43)[nH]c2c(OC)c1OC COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3cc(C(=O)NCCC(=O)NC(Cc5c[nH]c6ccccc56)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc5ccccc5)C(N)=O)ccc43)[nH]c2c(OC)c1OC GZEHKMWDXZCLBD-HTJPSBPYSA-N . PDC_02117 Peptide 18-4 analog doxorubicin conjugate Investigative . 2150.399 . C103H136N20O29S 802.97 2148.950279 -1.0396 153 25 32 59 "InChI=1S/C103H136N20O29S/c1-8-9-24-64(94(140)115-67(34-36-79(129)130)93(139)112-51(4)90(136)111-52(5)91(137)117-68(41-55-29-31-57(125)32-30-55)97(143)116-66(33-35-76(106)126)96(142)113-65(26-19-37-109-102(107)108)95(141)119-69(40-54-20-12-10-13-21-54)98(144)120-71(101(147)148)39-50(2)3)114-99(145)70(42-56-47-110-63-25-16-15-22-58(56)63)118-92(138)62(105)49-153-74-44-78(128)123(100(74)146)38-17-11-14-28-77(127)122-121-75(48-124)103(149)45-60-82(73(46-103)152-80-43-61(104)85(131)53(6)151-80)89(135)84-83(87(60)133)86(132)59-23-18-27-72(150-7)81(59)88(84)134/h10,12-13,15-16,18,20-23,25,27,29-32,47,50-53,61-62,64-71,73-74,80,85,110,124-125,131,133,135,149H,8-9,11,14,17,19,24,26,28,33-46,48-49,104-105H2,1-7H3,(H2,106,126)(H,111,136)(H,112,139)(H,113,142)(H,114,145)(H,115,140)(H,116,143)(H,117,137)(H,118,138)(H,119,141)(H,120,144)(H,122,127)(H,129,130)(H,147,148)(H4,107,108,109)/b121-75-/t51-,52-,53-,61-,62-,64+,65-,66-,67-,68-,69-,70-,71-,73-,74?,80-,85+,103-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N/N=C(/CO)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)N[H])C(=O)N[C@@H](CCC/N=C(\N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CSC1CC(=O)N(CCCCCC(=O)NN=C(CO)C2(O)Cc3c(O)c4c(c(O)c3C(OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)C1=O)N[H])C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O KKUQJRMHVNKKSQ-DQFKYDKXSA-N . PDC_02118 Sal-A6 Investigative . 2519.021 . C115H188N22O36S2 789.8 2517.299802 -4.2798 175 16 37 69 "InChI=1S/C115H188N22O36S2/c1-21-71(111(166)167)82-36-33-65(4)100(170-82)69(8)98(155)68(7)99(156)72(22-2)101-66(5)51-67(6)114(171-101)43-39-83(115(173-114)45-44-112(10,172-115)84-40-42-113(168,23-3)70(9)169-84)124-85(140)41-50-174-175-64-78(102(118)157)119-86(141)52-125(11)87(142)53-126(12)88(143)54-127(13)89(144)55-128(14)90(145)56-129(15)91(146)57-130(16)92(147)58-131(17)93(148)59-132(18)94(149)60-133(19)95(150)61-134(20)108(163)75(35-38-97(153)154)121-103(158)74(34-37-96(151)152)120-105(160)80-31-27-48-136(80)110(165)81-32-28-49-137(81)109(164)77(63-139)123-104(159)76(62-138)122-106(161)79-30-26-47-135(79)107(162)73(117)29-24-25-46-116/h39,43,65-84,98,100-101,138-139,155,168H,21-38,40-42,44-64,116-117H2,1-20H3,(H2,118,157)(H,119,141)(H,120,160)(H,121,158)(H,122,161)(H,123,159)(H,124,140)(H,151,152)(H,153,154)(H,166,167)/t65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83+,84+,98+,100+,101-,112-,113+,114-,115-/m0/s1" [H]NCCCC[C@H](N[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[H])C(=O)N[C@@H](CO[H])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](CSSCCC(=O)N[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2)C(N)=O [H]NCCCCC(N[H])C(=O)N1CCCC1C(=O)NC(CO[H])C(=O)NC(CO[H])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)NC(CSSCCC(=O)NC1C=CC2(OC(C(CC)C(=O)C(C)C(O)C(C)C3OC(C(CC)C(=O)O)CCC3C)C(C)CC2C)OC12CCC(C)(C1CCC(O)(CC)C(C)O1)O2)C(N)=O XECCFKCLXXRYIB-ZOIRZUEKSA-N . PDC_02119 FB006M-HSA Investigative . 4625.945 . C202H303N53O72 2066.75 4623.167759 -18.7903 327 64 65 169 "InChI=1S/C202H303N53O72/c1-16-99(12)164(197(320)237-127(50-65-161(285)286)178(301)230-126(49-64-160(283)284)183(306)250-141(92-256)196(319)235-119(42-55-145(208)262)179(302)244-136(85-147(210)264)188(311)232-118(41-54-144(207)261)174(297)225-116(39-52-142(205)259)172(295)227-121(44-59-155(273)274)176(299)223-113(32-23-25-68-203)170(293)243-135(84-146(209)263)189(312)234-122(45-60-156(275)276)177(300)226-117(40-53-143(206)260)173(296)228-123(46-61-157(277)278)180(303)238-129(76-95(4)5)185(308)249-140(201(324)325)79-98(10)11)252-194(317)131(78-97(8)9)240-181(304)125(48-63-159(281)282)233-187(310)134(83-106-91-215-94-221-106)247-198(321)166(101(14)18-3)253-193(316)130(77-96(6)7)239-171(294)114(33-24-26-69-216-151(268)93-327-75-74-326-73-71-217-150(267)67-72-255-152(269)56-57-153(255)270)236-200(323)167(102(15)257)254-195(318)132(80-103-35-37-107(258)38-36-103)241-190(313)137(86-148(211)265)245-191(314)138(87-149(212)266)248-199(322)165(100(13)17-2)251-184(307)128(51-66-162(287)288)231-169(292)115(34-27-70-218-202(213)214)224-192(315)139(88-163(289)290)246-186(309)133(82-105-90-220-112-31-22-20-29-109(105)112)242-182(305)124(47-62-158(279)280)229-175(298)120(43-58-154(271)272)222-168(291)110(204)81-104-89-219-111-30-21-19-28-108(104)111/h19-22,28-31,35-38,56-57,89-91,94-102,110,113-141,164-167,219-220,256-258H,16-18,23-27,32-34,39-55,58-88,92-93,203-204H2,1-15H3,(H2,205,259)(H2,206,260)(H2,207,261)(H2,208,262)(H2,209,263)(H2,210,264)(H2,211,265)(H2,212,266)(H,215,221)(H,216,268)(H,217,267)(H,222,291)(H,223,299)(H,224,315)(H,225,297)(H,226,300)(H,227,295)(H,228,296)(H,229,298)(H,230,301)(H,231,292)(H,232,311)(H,233,310)(H,234,312)(H,235,319)(H,236,323)(H,237,320)(H,238,303)(H,239,294)(H,240,304)(H,241,313)(H,242,305)(H,243,293)(H,244,302)(H,245,314)(H,246,309)(H,247,321)(H,248,322)(H,249,308)(H,250,306)(H,251,307)(H,252,317)(H,253,316)(H,254,318)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,324,325)(H4,213,214,218)/t99-,100-,101-,102+,110-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,164-,165-,166-,167-/m0/s1" [H]NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CCC(=O)N[H])NC(=O)[C@H](CO[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@H](CC(=O)N[H])NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC/N=C(\N)N[H])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cn([H])c2ccccc12)N[H])[C@@H](C)CC)[C@@H](C)O[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N[H])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C(CCC(=O)N[H])NC(=O)C(CO[H])NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cn([H])cn1)NC(=O)C([H])(NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)C([H])(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CC(=O)N[H])NC(=O)C(CC(=O)N[H])NC(=O)C([H])(NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CC(=O)O)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cn([H])c2ccccc12)N[H])C(C)CC)C(C)O[H])C(C)CC)C(C)CC)C(=O)NC(CC(=O)N[H])C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N[H])C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O QNWVQSLLLTZQPH-VIIPOJRNSA-N . PDC_02120 Gefitinib LARLLT conjugate a Investigative . 1213.852 . C57H86ClFN14O12 376.35 1212.62222 2.4538 85 11 16 35 "InChI=1S/C57H86ClFN14O12/c1-31(2)24-42(53(79)65-34(7)51(77)68-40(12-10-17-62-57(60)61)52(78)69-43(25-32(3)4)54(80)70-44(26-33(5)6)55(81)71-49(35(8)74)56(82)83)67-47(75)15-16-48(76)73-21-19-72(20-22-73)18-11-23-85-46-28-37-41(29-45(46)84-9)63-30-64-50(37)66-36-13-14-39(59)38(58)27-36/h13-14,27-35,40,42-44,49,74H,10-12,15-26H2,1-9H3,(H,65,79)(H,67,75)(H,68,77)(H,69,78)(H,70,80)(H,71,81)(H,82,83)(H4,60,61,62)(H,63,64,66)/t34-,35+,40-,42-,43-,44-,49-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)O)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)O)C(C)O[H] BNGYVFNUOVEMKI-VPBNKWJHSA-N . PDC_02121 Gefitinib LARLLT conjugate b Investigative . 1227.879 . C58H88ClFN14O12 376.35 1226.63787 2.8439 86 11 16 36 "InChI=1S/C58H88ClFN14O12/c1-32(2)25-43(54(80)66-35(7)52(78)69-41(13-11-18-63-58(61)62)53(79)70-44(26-33(3)4)55(81)71-45(27-34(5)6)56(82)72-50(36(8)75)57(83)84)68-48(76)14-10-15-49(77)74-22-20-73(21-23-74)19-12-24-86-47-29-38-42(30-46(47)85-9)64-31-65-51(38)67-37-16-17-40(60)39(59)28-37/h16-17,28-36,41,43-45,50,75H,10-15,18-27H2,1-9H3,(H,66,80)(H,68,76)(H,69,78)(H,70,79)(H,71,81)(H,72,82)(H,83,84)(H4,61,62,63)(H,64,65,67)/t35-,36+,41-,43-,44-,45-,50-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)O)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CCCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)O)C(C)O[H] UTFCXFQFWGVTHT-MPFHGFGPSA-N . PDC_02122 Gefitinib LARLLT conjugate c Investigative . 1241.906 . C59H90ClFN14O12 376.35 1240.65352 3.234 87 11 16 37 "InChI=1S/C59H90ClFN14O12/c1-33(2)26-44(55(81)67-36(7)53(79)70-42(14-12-19-64-59(62)63)54(80)71-45(27-34(3)4)56(82)72-46(28-35(5)6)57(83)73-51(37(8)76)58(84)85)69-49(77)15-10-11-16-50(78)75-23-21-74(22-24-75)20-13-25-87-48-30-39-43(31-47(48)86-9)65-32-66-52(39)68-38-17-18-41(61)40(60)29-38/h17-18,29-37,42,44-46,51,76H,10-16,19-28H2,1-9H3,(H,67,81)(H,69,77)(H,70,79)(H,71,80)(H,72,82)(H,73,83)(H,84,85)(H4,62,63,64)(H,65,66,68)/t36-,37+,42-,44-,45-,46-,51-/m0/s1" [H]N/C(N)=N\CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)O)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CCCCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)O)C(C)O[H] IGAFHSIFIHVPSH-QFOIJAHMSA-N . PDC_02123 Gefitinib LARLLT conjugate d Investigative . 1255.933 . C60H92ClFN14O12 376.35 1254.66917 3.6241 88 11 16 38 "InChI=1S/C60H92ClFN14O12/c1-34(2)27-45(56(82)68-37(7)54(80)71-43(15-13-20-65-60(63)64)55(81)72-46(28-35(3)4)57(83)73-47(29-36(5)6)58(84)74-52(38(8)77)59(85)86)70-50(78)16-11-10-12-17-51(79)76-24-22-75(23-25-76)21-14-26-88-49-31-40-44(32-48(49)87-9)66-33-67-53(40)69-39-18-19-42(62)41(61)30-39/h18-19,30-38,43,45-47,52,77H,10-17,20-29H2,1-9H3,(H,68,82)(H,70,78)(H,71,80)(H,72,81)(H,73,83)(H,74,84)(H,85,86)(H4,63,64,65)(H,66,67,69)/t37-,38+,43-,45-,46-,47-,52-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)O)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CCCCCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)O)C(C)O[H] ZBCABDHMOAQXQJ-MONKIMFOSA-N . PDC_02124 Gefitinib LARLLT conjugate e Investigative . 1269.96 . C61H94ClFN14O12 376.35 1268.68482 4.0142 89 11 16 39 "InChI=1S/C61H94ClFN14O12/c1-35(2)28-46(57(83)69-38(7)55(81)72-44(16-14-21-66-61(64)65)56(82)73-47(29-36(3)4)58(84)74-48(30-37(5)6)59(85)75-53(39(8)78)60(86)87)71-51(79)17-12-10-11-13-18-52(80)77-25-23-76(24-26-77)22-15-27-89-50-32-41-45(33-49(50)88-9)67-34-68-54(41)70-40-19-20-43(63)42(62)31-40/h19-20,31-39,44,46-48,53,78H,10-18,21-30H2,1-9H3,(H,69,83)(H,71,79)(H,72,81)(H,73,82)(H,74,84)(H,75,85)(H,86,87)(H4,64,65,66)(H,67,68,70)/t38-,39+,44-,46-,47-,48-,53-/m0/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]([H])(C(=O)O)[C@@H](C)O[H] [H]NC(N)=NCCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CCCCCCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC([H])(C(=O)O)C(C)O[H] RXSCAHABMLMQCR-SMEWLYCLSA-N . PDC_02125 cyclo[DKP-isoDGR]-PEG₄-GPLG-PABC-MMAE Investigative . 2161.534 . C104H157N23O27 665.5 2160.161927 -0.58183 154 17 30 58 "InChI=1S/C104H157N23O27/c1-15-64(8)91(80(148-13)51-87(134)125-38-20-25-77(125)93(149-14)65(9)94(137)113-66(10)92(136)70-22-17-16-18-23-70)122(11)101(144)89(62(4)5)119-99(142)90(63(6)7)123(12)104(147)154-59-69-31-33-71(34-32-69)114-84(131)55-112-96(139)74(48-61(2)3)117-97(140)78-26-21-39-126(78)88(135)56-110-81(128)36-35-72-58-124(121-120-72)40-41-150-42-43-151-44-45-152-46-47-153-60-86(133)108-52-67-27-29-68(30-28-67)57-127-79-53-111-95(138)73(24-19-37-107-103(105)106)115-85(132)54-109-82(129)50-76(102(145)146)116-83(130)49-75(100(127)143)118-98(79)141/h16-18,22-23,27-34,58,61-66,73-80,89-93,136H,15,19-21,24-26,35-57,59-60H2,1-14H3,(H,108,133)(H,109,129)(H,110,128)(H,111,138)(H,112,139)(H,113,137)(H,114,131)(H,115,132)(H,116,130)(H,117,140)(H,118,141)(H,119,142)(H,145,146)(H4,105,106,107)/t64-,65+,66+,73-,74-,75-,76-,77-,78-,79-,80+,89-,90-,91-,92+,93+/m0/s1" CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCc2cn(CCOCCOCCOCCOCC(=O)NCc3ccc(CN4C(=O)[C@@H]5CC(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]4C(=O)N5)cc3)nn2)cc1)C(C)C CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)CCc2cn(CCOCCOCCOCCOCC(=O)NCc3ccc(CN4C(=O)C5CC(=O)NC(C(=O)O)CC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC4C(=O)N5)cc3)nn2)cc1)C(C)C FIFFPOQTGNFQTL-UGSAJWFESA-N . PDC_02126 MLS-HTPP Investigative . . . . . . . . . . . . . . . . PDC_02127 Peptide 18-4 doxorubicin conjugate 1 Investigative . 1894.064 . C94H120N14O28 682.87 1892.839649 0.7154 136 21 28 52 "InChI=1S/C94H120N14O28/c1-8-18-60(102-86(123)58(96)40-52-44-99-59-23-13-12-21-54(52)59)88(125)104-63(33-35-72(113)114)87(124)101-47(4)84(121)100-48(5)85(122)106-64(39-51-28-30-53(109)31-29-51)91(128)105-62(32-34-70(97)111)90(127)103-61(89(126)107-65(38-50-19-10-9-11-20-50)92(129)108-66(93(130)131)37-46(2)3)24-14-15-36-98-71(112)26-17-27-73(115)134-45-69(110)94(132)42-56-76(68(43-94)136-74-41-57(95)79(116)49(6)135-74)83(120)78-77(81(56)118)80(117)55-22-16-25-67(133-7)75(55)82(78)119/h9-13,16,19-23,25,28-31,44,46-49,57-58,60-66,68,74,79,99,109,116,118,120,132H,8,14-15,17-18,24,26-27,32-43,45,95-96H2,1-7H3,(H2,97,111)(H,98,112)(H,100,121)(H,101,124)(H,102,123)(H,103,127)(H,104,125)(H,105,128)(H,106,122)(H,107,126)(H,108,129)(H,113,114)(H,130,131)/t47-,48-,49-,57-,58-,60+,61+,62-,63-,64-,65-,66-,68-,74-,79+,94-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC)NC(=O)[C@H](Cc1cn([H])c2ccccc12)N[H])C(=O)N[C@H](CCCCNC(=O)CCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC)NC(=O)C(Cc1cn([H])c2ccccc12)N[H])C(=O)NC(CCCCNC(=O)CCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O KDBYEESNILWGMU-WWKJTECKSA-N . PDC_02128 Peptide 18-4 doxorubicin conjugate 2 Investigative . 1894.064 . C94H120N14O28 679.88 1892.839649 0.322 136 22 27 52 "InChI=1S/C94H120N14O28/c1-8-18-59(102-86(124)57(95)40-52-44-98-58-23-13-12-21-54(52)58)88(126)104-62(33-35-73(115)116)87(125)100-47(4)84(122)99-48(5)85(123)106-64(39-51-28-30-53(110)31-29-51)91(129)105-61(32-34-70(96)112)90(128)103-60(89(127)107-65(38-50-19-10-9-11-20-50)92(130)108-66(93(131)132)37-46(2)3)24-14-15-36-97-71(113)26-17-27-72(114)101-63-41-74(135-49(6)79(63)117)136-68-43-94(133,69(111)45-109)42-56-76(68)83(121)78-77(81(56)119)80(118)55-22-16-25-67(134-7)75(55)82(78)120/h9-13,16,19-23,25,28-31,44,46-49,57,59-66,68,74,79,98,109-110,117,119,121,133H,8,14-15,17-18,24,26-27,32-43,45,95H2,1-7H3,(H2,96,112)(H,97,113)(H,99,122)(H,100,125)(H,101,114)(H,102,124)(H,103,128)(H,104,126)(H,105,129)(H,106,123)(H,107,127)(H,108,130)(H,115,116)(H,131,132)/t47-,48-,49-,57-,59+,60+,61-,62-,63-,64-,65-,66-,68-,74-,79+,94-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC)NC(=O)[C@H](Cc1cn([H])c2ccccc12)N[H])C(=O)N[C@H](CCCCNC(=O)CCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC)NC(=O)C(Cc1cn([H])c2ccccc12)N[H])C(=O)NC(CCCCNC(=O)CCCC(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O USPVWEWHAVFFLR-TUYOCNFHSA-N . PDC_02129 GPU-201 Investigative . 1477.67 . C64H92B10N18O16 552.6 1478.786923 -7.9178 108 18 16 34 "InChI=1S/C64H92B10N18O16/c75-63(76)81-29-13-23-41-55(101)83-35-51(95)85-47(33-53(97)98)61(107)91-45(31-37-15-3-1-4-16-37)59(105)89-43(57(103)87-41)21-7-9-27-79-49(93)25-11-19-39-40(66-68-70-72-74-73-71-69-67-65-39)20-12-26-50(94)80-28-10-8-22-44-58(104)88-42(24-14-30-82-64(77)78)56(102)84-36-52(96)86-48(34-54(99)100)62(108)92-46(60(106)90-44)32-38-17-5-2-6-18-38/h1-6,15-18,41-48H,7-14,19-36H2,(H,79,93)(H,80,94)(H,83,101)(H,84,102)(H,85,95)(H,86,96)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,97,98)(H,99,100)(H4,75,76,81)(H4,77,78,82)/t41-,42-,43-,44-,45+,46+,47-,48-/m0/s1" NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCCC2=C(CCCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)/B=B/B=B/B=B\B=B\B=B\2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O NC(N)=NCCCC1NC(=O)C(CCCCNC(=O)CCCC2=C(CCCC(=O)NCCCCC3NC(=O)C(Cc4ccccc4)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC3=O)B=BB=BB=BB=BB=B2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O AVUWUXXMZZLDHR-MBOKABMLSA-N . PDC_02130 BBB1-Lys(BBB1)-(sarcosine)₃-TATE Investigative . 1923.207 . C84H103B20N15O20S2 510.19 1925.880631 -7.0543 141 16 22 39 "InChI=1S/C84H103B20N15O20S2/c1-48(120)72-82(134)114-68(81(133)116-73(49(2)121)84(136)137)47-141-140-46-67(80(132)111-65(36-51-21-27-57(122)28-22-51)78(130)112-66(37-54-40-107-61-18-10-9-17-60(54)61)79(131)109-62(76(128)115-72)19-11-13-33-105)113-77(129)64(35-50-15-7-6-8-16-50)108-69(123)41-117(3)70(124)42-118(4)71(125)43-119(5)83(135)63(110-75(127)53-25-31-59(32-26-53)139-45-56-39-86-90-94-98-102-104-100-96-92-88-56)20-12-14-34-106-74(126)52-23-29-58(30-24-52)138-44-55-38-85-89-93-97-101-103-99-95-91-87-55/h6-10,15-18,21-32,38-40,48-49,62-68,72-73,107,120-122H,11-14,19-20,33-37,41-47,105H2,1-5H3,(H,106,126)(H,108,123)(H,109,131)(H,110,127)(H,111,132)(H,112,130)(H,113,129)(H,114,134)(H,115,128)(H,116,133)(H,136,137)/t48-,49-,62+,63+,64-,65+,66-,67+,68+,72+,73+/m1/s1" C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H](CCCCNC(=O)c2ccc(OCC3=C/B=B/B=B/B=B\B=B\B=B\3)cc2)NC(=O)c2ccc(OCC3=C/B=B/B=B/B=B\B=B\B=B\3)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)C(CCCCNC(=O)c2ccc(OCC3=CB=BB=BB=BB=BB=B3)cc2)NC(=O)c2ccc(OCC3=CB=BB=BB=BB=BB=B3)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(=O)O KIGUDLZQIDVKOD-WMJZINPFSA-N . PDC_02131 POSS-p18-4-Ce6(PPC) Investigative . 4073.736 . C183H231N35O58Si8 1416.99 4070.435633 4.47015 284 43 53 104 "InChI=1S/C183H231N35O58Si8/c1-18-30-124(211-173(252)122(184)88-111-97-200-123-34-27-26-33-119(111)123)175(254)213-127(43-58-157(234)235)174(253)202-107(16)171(250)201-108(17)172(251)215-140(87-110-36-38-112(219)39-37-110)178(257)214-126(42-44-143(185)220)177(256)212-125(176(255)216-141(86-109-31-24-23-25-32-109)179(258)217-142(180(259)260)85-98(6)7)35-28-64-199-183(186)218-156(233)52-51-146(223)187-65-29-77-277-265-278(78-70-192-149(226)49-47-147(224)190-68-66-188-144(221)45-40-117-103(12)132-91-128-99(8)113(19-2)136(203-128)93-130-101(10)115(21-4)138(205-130)95-134-105(14)165(181(261)262)169(209-134)120(89-163(246)247)167(117)207-132)268-281(82-74-196-153(230)55-61-160(240)241)270-279(266-277,79-72-194-151(228)53-59-158(236)237)272-283(84-76-198-155(232)57-63-162(244)245)273-280(267-277,80-73-195-152(229)54-60-159(238)239)271-282(269-278,83-75-197-154(231)56-62-161(242)243)275-284(274-281,276-283)81-71-193-150(227)50-48-148(225)191-69-67-189-145(222)46-41-118-104(13)133-92-129-100(9)114(20-3)137(204-129)94-131-102(11)116(22-5)139(206-131)96-135-106(15)166(182(263)264)170(210-135)121(90-164(248)249)168(118)208-133/h19-20,23-27,31-34,36-39,47-57,59-63,91-98,103-104,107-108,117-118,122,124-127,140-142,200,203-206,219H,2-3,18,21-22,28-30,35,40-46,58,64-90,184H2,1,4-17H3,(H2,185,220)(H,187,223)(H,188,221)(H,189,222)(H,190,224)(H,191,225)(H,192,226)(H,193,227)(H,194,228)(H,195,229)(H,196,230)(H,197,231)(H,198,232)(H,201,250)(H,202,253)(H,211,252)(H,212,256)(H,213,254)(H,214,257)(H,215,251)(H,216,255)(H,217,258)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,259,260)(H,261,262)(H,263,264)(H3,186,199,218,233)/b49-47-,50-48-,52-51+,59-53-,60-54-,61-55-,62-56-,63-57-,128-91?,129-92?,130-93?,131-94?,132-91?,133-92?,134-95?,135-96?,136-93?,137-94?,138-95?,139-96?,167-120?,168-121?,169-120?,170-121?/t103-,104-,107-,108-,117-,118-,122-,124+,125+,126-,127-,140-,141-,142-,277?,278?,279?,280?,281?,282?,283?,284?/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC)NC(=O)[C@H](Cc1cn([H])c2ccccc12)N[H])C(=O)N[C@H](CCCNC(=N)NC(=O)/C=C/C(=O)NCCC[Si]12O[Si]3(CCNC(=O)/C=C\C(=O)O)O[Si]4(CCNC(=O)/C=C\C(=O)O)O[Si](CCNC(=O)/C=C\C(=O)O)(O1)O[Si]1(CCNC(=O)/C=C\C(=O)O)O[Si](CCNC(=O)/C=C\C(=O)NCCNC(=O)CC[C@@H]5c6nc(cc7[nH]c(cc8[nH]c(cc9nc(c6CC(=O)O)C(C(=O)O)=C9C)c(CC)c8C)c(C=C)c7C)[C@H]5C)(O2)O[Si](CCNC(=O)/C=C\C(=O)O)(O3)O[Si](CCNC(=O)/C=C\C(=O)NCCNC(=O)CC[C@@H]2c3nc(cc5[nH]c(cc6[nH]c(cc7nc(c3CC(=O)O)C(C(=O)O)=C7C)c(CC)c6C)c(C=C)c5C)[C@H]2C)(O4)O1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC)NC(=O)C(Cc1cn([H])c2ccccc12)N[H])C(=O)NC(CCCNC(=N)NC(=O)C=CC(=O)NCCC[Si]12O[Si]3(CCNC(=O)C=CC(=O)O)O[Si]4(CCNC(=O)C=CC(=O)O)O[Si](CCNC(=O)C=CC(=O)O)(O1)O[Si]1(CCNC(=O)C=CC(=O)O)O[Si](CCNC(=O)C=CC(=O)NCCNC(=O)CCC5c6nc(cc7[nH]c(cc8[nH]c(cc9nc(c6CC(=O)O)C(C(=O)O)=C9C)c(CC)c8C)c(C=C)c7C)C5C)(O2)O[Si](CCNC(=O)C=CC(=O)O)(O3)O[Si](CCNC(=O)C=CC(=O)NCCNC(=O)CCC2c3nc(cc5[nH]c(cc6[nH]c(cc7nc(c3CC(=O)O)C(C(=O)O)=C7C)c(CC)c6C)c(C=C)c5C)C2C)(O4)O1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O FZXSHIKBCBYJSX-WGVXLNNASA-N . PDC_02132 ANG1009 Investigative . 4313.368 . C203H251N29O76 1539.83 4310.66674 -6.2345 308 41 75 111 "InChI=1S/C203H251N29O76/c1-91(234)163(231-148(242)49-54-156(252)305-179-170(258)176-143(87-287-95(5)299-176)302-201(179)308-173-111-75-134-131(293-90-296-134)72-108(111)159(162-114(173)84-290-198(162)278)103-68-139(283-10)167(255)140(69-103)284-11)193(272)229-124(61-98-31-19-14-20-32-98)189(268)225-123(60-97-29-17-13-18-30-97)188(267)224-121(62-99-37-41-104(236)42-38-99)181(260)215-78-149(243)214-79-150(244)218-128(81-233)192(271)219-115(35-25-57-212-202(206)207)180(259)216-80-151(245)217-116(33-21-23-55-210-146(240)47-52-154(250)303-177-168(256)174-141(85-285-93(3)297-174)300-199(177)306-171-109-73-132-129(291-88-294-132)70-106(109)157(160-112(171)82-288-196(160)276)101-64-135(279-6)165(253)136(65-101)280-7)182(261)220-118(36-26-58-213-203(208)209)183(262)227-125(76-144(204)238)191(270)228-126(77-145(205)239)190(269)226-122(59-96-27-15-12-16-28-96)187(266)221-117(186(265)232-164(92(2)235)194(273)223-120(46-51-153(248)249)184(263)222-119(45-50-152(246)247)185(264)230-127(195(274)275)63-100-39-43-105(237)44-40-100)34-22-24-56-211-147(241)48-53-155(251)304-178-169(257)175-142(86-286-94(4)298-175)301-200(178)307-172-110-74-133-130(292-89-295-133)71-107(110)158(161-113(172)83-289-197(161)277)102-66-137(281-8)166(254)138(67-102)282-9/h12-20,27-32,37-44,64-75,91-95,112-128,141-143,157-164,168-179,199-201,233-237,253-258H,21-26,33-36,45-63,76-90H2,1-11H3,(H2,204,238)(H2,205,239)(H,210,240)(H,211,241)(H,214,243)(H,215,260)(H,216,259)(H,217,245)(H,218,244)(H,219,271)(H,220,261)(H,221,266)(H,222,263)(H,223,273)(H,224,267)(H,225,268)(H,226,269)(H,227,262)(H,228,270)(H,229,272)(H,230,264)(H,231,242)(H,232,265)(H,246,247)(H,248,249)(H,274,275)(H4,206,207,212)(H4,208,209,213)/t91-,92-,93-,94-,95-,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,141-,142-,143-,157-,158-,159-,160+,161+,162+,163+,164+,168+,169+,170+,171-,172-,173-,174-,175-,176-,177-,178-,179-,199+,200+,201+/m1/s1" [H]NC(=O)C[C@H](NC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)O[C@@H]2CO[C@@H](C)O[C@H]2[C@@H]1O)NC(=O)CNC(=O)[C@H](CCC/N=C(/N)N[H])NC(=O)[C@H](CO[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)O[C@@H]2CO[C@@H](C)O[C@H]2[C@@H]1O)[C@@H](C)O[H])C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)O[C@@H]2CO[C@@H](C)O[C@H]2[C@@H]1O)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O[H])cc1)C(=O)O)[C@@H](C)O[H] [H]NC(=O)CC(NC(=O)C(CCCN=C(N)N[H])NC(=O)C(CCCCNC(=O)CCC(=O)OC1C(OC2c3cc4c(cc3C(c3cc(OC)c(O)c(OC)c3)C3C(=O)OCC23)OCO4)OC2COC(C)OC2C1O)NC(=O)CNC(=O)C(CCCN=C(N)N[H])NC(=O)C(CO[H])NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C([H])(NC(=O)CCC(=O)OC1C(OC2c3cc4c(cc3C(c3cc(OC)c(O)c(OC)c3)C3C(=O)OCC23)OCO4)OC2COC(C)OC2C1O)C(C)O[H])C(=O)NC(CC(=O)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCC(=O)OC1C(OC2c3cc4c(cc3C(c3cc(OC)c(O)c(OC)c3)C3C(=O)OCC23)OCO4)OC2COC(C)OC2C1O)C(=O)NC([H])(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)O)C(C)O[H] KLGGFSXGJVPZFC-AGKKCBCGSA-N . PDC_02133 Vancomycin-PEG₃-TP10 Investigative . 3899.286 . C181H272Cl2N38O53 1407.77 3895.913401 -3.0974 274 47 59 109 "InChI=1S/C181H272Cl2N38O53/c1-27-91(17)139(172(256)208-121(76-132(188)227)169(253)207-118(65-88(11)12)166(250)202-111(38-30-34-53-185)159(243)195-97(23)157(241)204-116(63-86(7)8)164(248)196-94(20)154(238)193-95(21)156(240)203-117(64-87(9)10)165(249)197-96(22)155(239)200-112(39-31-35-54-186)160(244)201-113(40-32-36-55-187)162(246)212-140(92(18)28-2)173(257)210-123(178(262)263)67-90(15)16)211-161(245)110(37-29-33-52-184)198-135(230)80-192-158(242)115(62-85(5)6)205-167(251)119(66-89(13)14)206-168(252)120(68-99-41-46-104(223)47-42-99)199-136(231)79-191-153(237)93(19)194-171(255)124-81-221(220-219-124)83-268-60-59-267-58-57-266-56-51-134(229)218-181(25)78-137(269-98(24)152(181)236)273-151-149(235)148(234)131(82-222)272-180(151)274-150-129-72-103-73-130(150)271-128-50-45-102(71-109(128)183)147(233)145-177(261)215-143(179(264)265)107-74-105(224)75-126(226)138(107)106-69-100(43-48-125(106)225)141(174(258)217-145)214-175(259)142(103)213-170(254)122(77-133(189)228)209-176(260)144(216-163(247)114(190-26)61-84(3)4)146(232)101-44-49-127(270-129)108(182)70-101/h41-50,69-75,81,84-98,110-123,131,137,139-149,151-152,180,190,222-226,232-236H,27-40,51-68,76-80,82-83,184-187H2,1-26H3,(H2,188,227)(H2,189,228)(H,191,237)(H,192,242)(H,193,238)(H,194,255)(H,195,243)(H,196,248)(H,197,249)(H,198,230)(H,199,231)(H,200,239)(H,201,244)(H,202,250)(H,203,240)(H,204,241)(H,205,251)(H,206,252)(H,207,253)(H,208,256)(H,209,260)(H,210,257)(H,211,245)(H,212,246)(H,213,254)(H,214,259)(H,215,261)(H,216,247)(H,217,258)(H,218,229)(H,262,263)(H,264,265)/t91-,92-,93-,94-,95-,96-,97-,98-,110-,111-,112-,113-,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,131+,137-,139-,140-,141+,142+,143-,144+,145-,146+,147+,148+,149-,151+,152+,180-,181-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)c1cn(COCCOCCOCCC(=O)N[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)nn1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(C)NC(=O)c1cn(COCCOCCOCCC(=O)NC2(C)CC(OC3C(Oc4c5cc6cc4Oc4ccc(cc4Cl)C(O)C4NC(=O)C(NC(=O)C6NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5C(C(=O)O)NC4=O)OC(CO)C(O)C3O)OC(C)C2O)nn1)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(C)CC LJOXEOMOPWCPIP-JOQAWALDSA-N . PDC_02134 Vancomycin-PEG₄-TP10 Investigative . 3943.339 . C183H276Cl2N38O54 1417 3939.939616 -3.0808 277 47 60 112 "InChI=1S/C183H276Cl2N38O54/c1-27-93(17)141(174(258)210-123(78-134(190)229)171(255)209-120(67-90(11)12)168(252)204-113(38-30-34-53-187)161(245)197-99(23)159(243)206-118(65-88(7)8)166(250)198-96(20)156(240)195-97(21)158(242)205-119(66-89(9)10)167(251)199-98(22)157(241)202-114(39-31-35-54-188)162(246)203-115(40-32-36-55-189)164(248)214-142(94(18)28-2)175(259)212-125(180(264)265)69-92(15)16)213-163(247)112(37-29-33-52-186)200-137(232)82-194-160(244)117(64-87(5)6)207-169(253)121(68-91(13)14)208-170(254)122(70-101-41-46-106(225)47-42-101)201-138(233)81-193-155(239)95(19)196-173(257)126-83-223(222-221-126)85-271-62-61-270-60-59-269-58-57-268-56-51-136(231)220-183(25)80-139(272-100(24)154(183)238)276-153-151(237)150(236)133(84-224)275-182(153)277-152-131-74-105-75-132(152)274-130-50-45-104(73-111(130)185)149(235)147-179(263)217-145(181(266)267)109-76-107(226)77-128(228)140(109)108-71-102(43-48-127(108)227)143(176(260)219-147)216-177(261)144(105)215-172(256)124(79-135(191)230)211-178(262)146(218-165(249)116(192-26)63-86(3)4)148(234)103-44-49-129(273-131)110(184)72-103/h41-50,71-77,83,86-100,112-125,133,139,141-151,153-154,182,192,224-228,234-238H,27-40,51-70,78-82,84-85,186-189H2,1-26H3,(H2,190,229)(H2,191,230)(H,193,239)(H,194,244)(H,195,240)(H,196,257)(H,197,245)(H,198,250)(H,199,251)(H,200,232)(H,201,233)(H,202,241)(H,203,246)(H,204,252)(H,205,242)(H,206,243)(H,207,253)(H,208,254)(H,209,255)(H,210,258)(H,211,262)(H,212,259)(H,213,247)(H,214,248)(H,215,256)(H,216,261)(H,217,263)(H,218,249)(H,219,260)(H,220,231)(H,264,265)(H,266,267)/t93-,94-,95-,96-,97-,98-,99-,100-,112-,113-,114-,115-,116+,117-,118-,119-,120-,121-,122-,123-,124-,125-,133+,139-,141-,142-,143+,144+,145-,146+,147-,148+,149+,150+,151-,153+,154+,182-,183-/m0/s1" [H]NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)c1cn(COCCOCCOCCOCCC(=O)N[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)nn1)C(=O)N[C@]([H])(C(=O)N[C@@H](CC(=O)N[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN[H])C(=O)N[C@@H](CCCCN[H])C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC [H]NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)CNC(=O)C(C)NC(=O)c1cn(COCCOCCOCCOCCC(=O)NC2(C)CC(OC3C(Oc4c5cc6cc4Oc4ccc(cc4Cl)C(O)C4NC(=O)C(NC(=O)C6NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5C(C(=O)O)NC4=O)OC(CO)C(O)C3O)OC(C)C2O)nn1)C(=O)NC([H])(C(=O)NC(CC(=O)N[H])C(=O)NC(CC(C)C)C(=O)NC(CCCCN[H])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN[H])C(=O)NC(CCCCN[H])C(=O)NC([H])(C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(C)CC PTZNVTJUIFQQRK-LRZAVPOLSA-N . PDC_02135 FITC-WXEAAYQK(D)FL cyclic peptide conjugate Investigative . . 1710.933 C87H103N15O20S 536.56 1709.722452 3.8118 123 19 20 27 "InChI=1S/C87H103N15O20S/c1-6-7-18-62-78(113)97-65(32-34-74(108)109)77(112)93-47(4)75(110)92-48(5)76(111)99-67(40-50-21-24-53(103)25-22-50)82(117)98-64(31-33-72(88)106)80(115)95-63(79(114)101-68(39-49-15-9-8-10-16-49)83(118)100-66(38-46(2)3)81(116)102-69(84(119)96-62)41-51-45-91-61-19-12-11-17-56(51)61)20-13-14-36-89-73(107)35-37-90-86(123)94-52-23-28-58-57(42-52)85(120)122-87(58)59-29-26-54(104)43-70(59)121-71-44-55(105)27-30-60(71)87/h8-12,15-17,19,21-30,42-48,62-69,91,103-105H,6-7,13-14,18,20,31-41H2,1-5H3,(H2,88,106)(H,89,107)(H,92,110)(H,93,112)(H,95,115)(H,96,119)(H,97,113)(H,98,117)(H,99,111)(H,100,118)(H,101,114)(H,102,116)(H,108,109)(H2,90,94,123)/t47-,48-,62-,63+,64-,65-,66-,67-,68-,69-/m0/s1" [H]NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC1=O [H]NC(=O)CCC1NC(=O)C(Cc2ccc(O[H])cc2)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCNC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC1=O QETZZWGVPBXJRF-POPRYTLTSA-N . PDC_02136 FITC-WX(D)EAAYQK(D)FL peptide conjugate Investigative . . 1728.948 C87H105N15O21S 570.78 1727.733016 3.7253 124 20 21 46 "InChI=1S/C87H105N15O21S/c1-6-7-18-63(96-77(112)61(88)41-51-45-92-62-19-12-11-17-56(51)62)79(114)98-66(32-34-74(108)109)78(113)94-47(4)75(110)93-48(5)76(111)100-67(40-50-21-24-53(103)25-22-50)82(117)99-65(31-33-72(89)106)81(116)97-64(80(115)101-68(39-49-15-9-8-10-16-49)83(118)102-69(84(119)120)38-46(2)3)20-13-14-36-90-73(107)35-37-91-86(124)95-52-23-28-58-57(42-52)85(121)123-87(58)59-29-26-54(104)43-70(59)122-71-44-55(105)27-30-60(71)87/h8-12,15-17,19,21-30,42-48,61,63-69,92,103-105H,6-7,13-14,18,20,31-41,88H2,1-5H3,(H2,89,106)(H,90,107)(H,93,110)(H,94,113)(H,96,112)(H,97,116)(H,98,114)(H,99,117)(H,100,111)(H,101,115)(H,102,118)(H,108,109)(H,119,120)(H2,91,95,124)/t47-,48-,61-,63+,64+,65-,66-,67-,68-,69-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1cn([H])c2ccccc12)C(=O)N[C@H](CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(N)Cc1cn([H])c2ccccc12)C(=O)NC(CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O VKTZSPLCOVTIPY-GWBRYBBASA-N . PDC_02137 FITC-WX(D)EAAYQKFL peptide conjugate Investigative . . 1728.948 C87H105N15O21S 570.78 1727.733016 3.7253 124 20 21 46 "InChI=1S/C87H105N15O21S/c1-6-7-18-63(96-77(112)61(88)41-51-45-92-62-19-12-11-17-56(51)62)79(114)98-66(32-34-74(108)109)78(113)94-47(4)75(110)93-48(5)76(111)100-67(40-50-21-24-53(103)25-22-50)82(117)99-65(31-33-72(89)106)81(116)97-64(80(115)101-68(39-49-15-9-8-10-16-49)83(118)102-69(84(119)120)38-46(2)3)20-13-14-36-90-73(107)35-37-91-86(124)95-52-23-28-58-57(42-52)85(121)123-87(58)59-29-26-54(104)43-70(59)122-71-44-55(105)27-30-60(71)87/h8-12,15-17,19,21-30,42-48,61,63-69,92,103-105H,6-7,13-14,18,20,31-41,88H2,1-5H3,(H2,89,106)(H,90,107)(H,93,110)(H,94,113)(H,96,112)(H,97,116)(H,98,114)(H,99,117)(H,100,111)(H,101,115)(H,102,118)(H,108,109)(H,119,120)(H2,91,95,124)/t47-,48-,61-,63+,64-,65-,66-,67-,68-,69-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1cn([H])c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(N)Cc1cn([H])c2ccccc12)C(=O)NC(CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O VKTZSPLCOVTIPY-TVCJGMSQSA-N . PDC_02138 FITC-WXEAAYQK(D)FL peptide conjugate Investigative . . 1728.948 C87H105N15O21S 570.78 1727.733016 3.7253 124 20 21 46 "InChI=1S/C87H105N15O21S/c1-6-7-18-63(96-77(112)61(88)41-51-45-92-62-19-12-11-17-56(51)62)79(114)98-66(32-34-74(108)109)78(113)94-47(4)75(110)93-48(5)76(111)100-67(40-50-21-24-53(103)25-22-50)82(117)99-65(31-33-72(89)106)81(116)97-64(80(115)101-68(39-49-15-9-8-10-16-49)83(118)102-69(84(119)120)38-46(2)3)20-13-14-36-90-73(107)35-37-91-86(124)95-52-23-28-58-57(42-52)85(121)123-87(58)59-29-26-54(104)43-70(59)122-71-44-55(105)27-30-60(71)87/h8-12,15-17,19,21-30,42-48,61,63-69,92,103-105H,6-7,13-14,18,20,31-41,88H2,1-5H3,(H2,89,106)(H,90,107)(H,93,110)(H,94,113)(H,96,112)(H,97,116)(H,98,114)(H,99,117)(H,100,111)(H,101,115)(H,102,118)(H,108,109)(H,119,120)(H2,91,95,124)/t47-,48-,61-,63-,64+,65-,66-,67-,68-,69-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@@H](N)Cc1cn([H])c2ccccc12)C(=O)N[C@H](CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(N)Cc1cn([H])c2ccccc12)C(=O)NC(CCCCNC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O VKTZSPLCOVTIPY-GBKFPTFTSA-N . PDC_02139 VivoTag-KK-11 Investigative . . 2794.187 C127H159N22O38S6-5 979.06 2791.953733 2.8086 193 20 39 72 "InChI=1S/C127H164N22O38S6/c1-12-13-29-90(116(160)140-93(45-51-108(154)155)115(159)137-73(6)112(156)136-74(7)113(157)142-94(63-76-34-39-80(150)40-35-76)119(163)141-92(44-50-105(128)151)118(162)138-91(31-22-54-133-125(129)130)117(161)143-95(62-75-26-16-14-17-27-75)120(164)145-97(124(168)169)61-71(2)3)139-121(165)96(64-79-70-135-89-30-20-19-28-83(79)89)144-122(166)100-32-23-56-149(100)123(167)111(72(4)5)146-107(153)52-55-131-106(152)33-18-15-21-53-132-114(158)78-36-43-88(134-69-78)77(37-48-103-126(8,9)109-86-65-81(190(176,177)178)67-101(192(182,183)184)84(86)41-46-98(109)147(103)57-24-59-188(170,171)172)38-49-104-127(10,11)110-87-66-82(191(179,180)181)68-102(193(185,186)187)85(87)42-47-99(110)148(104)58-25-60-189(173,174)175/h14,16-17,19-20,26-28,30,34-43,46-49,65-74,90-97,100,111,135H,12-13,15,18,21-25,29,31-33,44-45,50-64H2,1-11H3,(H27-,128,129,130,131,132,133,136,137,138,139,140,141,142,143,144,145,146,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187)/p-5/t73-,74-,90+,91+,92-,93-,94-,95-,96-,97-,100-,111-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCNC(=O)CCCCCNC(=O)c1ccc(C(=C\C=C2\N(CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)nc1)C(C)C)C(=O)N[C@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C1CCCN1C(=O)C(NC(=O)CCNC(=O)CCCCCNC(=O)c1ccc(C(C=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)=CC=C2N(CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)nc1)C(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O JWNNHDCIDNHNQB-FFJSZUKRSA-I . PDC_02140 FITC-KK-11 Investigative . . 1953.212 C97H121N19O23S 658.57 1951.860342 2.7817 140 22 23 50 "InChI=1S/C97H121N19O23S/c1-8-9-20-67(108-90(132)73(45-56-49-103-66-21-14-13-19-61(56)66)113-91(133)75-23-16-41-116(75)92(134)81(51(4)5)115-79(121)38-40-102-96(140)106-57-26-31-63-62(46-57)94(137)139-97(63)64-32-29-59(118)47-76(64)138-77-48-60(119)30-33-65(77)97)85(127)109-70(35-37-80(122)123)84(126)105-52(6)82(124)104-53(7)83(125)111-71(44-55-24-27-58(117)28-25-55)88(130)110-69(34-36-78(98)120)87(129)107-68(22-15-39-101-95(99)100)86(128)112-72(43-54-17-11-10-12-18-54)89(131)114-74(93(135)136)42-50(2)3/h10-14,17-19,21,24-33,46-53,67-75,81,103,117-119H,8-9,15-16,20,22-23,34-45H2,1-7H3,(H2,98,120)(H,104,124)(H,105,126)(H,107,129)(H,108,132)(H,109,127)(H,110,130)(H,111,125)(H,112,128)(H,113,133)(H,114,131)(H,115,121)(H,122,123)(H,135,136)(H4,99,100,101)(H2,102,106,140)/t52-,53-,67+,68+,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1" [H]NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(=O)N[C@H](CCC/N=C(/N)N[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O [H]NC(=O)CCC(NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC)NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C1CCCN1C(=O)C(NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(=O)NC(CCCN=C(N)N[H])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O MEMMEFBCALVQKQ-ZTMCZLSXSA-N . PDC_02141 [D-Lys⁶]-GnRH gemcitabine conjugate Investigative . . 1728.835 C78H107F2N21O22 663.94 1727.786761 -3.8638 123 21 26 50 "InChI=1S/C78H107F2N21O22/c1-41(2)31-52(68(114)93-51(15-9-28-87-76(82)83)74(120)100-29-10-16-57(100)73(119)89-37-62(107)108)94-66(112)49(13-5-6-26-86-60(104)17-7-18-63(109)122-39-58-64(110)78(79,80)75(123-58)101-30-25-59(81)99-77(101)121)91-69(115)53(32-42-19-21-45(103)22-20-42)95-72(118)56(38-102)98-70(116)54(33-43-35-88-47-12-4-3-11-46(43)47)96-71(117)55(34-44-36-84-40-90-44)97-67(113)50(23-24-61(105)106)92-65(111)48-14-8-27-85-48/h3-4,11-12,19-22,25,30,35-36,40-41,48-58,64,75,85,88,102-103,110H,5-10,13-18,23-24,26-29,31-34,37-39H2,1-2H3,(H,84,90)(H,86,104)(H,89,119)(H,91,115)(H,92,111)(H,93,114)(H,94,112)(H,95,118)(H,96,117)(H,97,113)(H,98,116)(H,105,106)(H,107,108)(H2,81,99,121)(H4,82,83,87)/t48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-,64-,75-/m1/s1" [H]N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)CCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)NC(=O)[C@H](Cc1ccc(O[H])cc1)NC(=O)[C@H](CO[H])NC(=O)[C@H](Cc1cn([H])c2ccccc12)NC(=O)[C@H](Cc1cn([H])cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCCN1[H])C(=O)N1CCC[C@H]1C(=O)NCC(=O)O [H]NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)CCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)NC(=O)C(Cc1ccc(O[H])cc1)NC(=O)C(CO[H])NC(=O)C(Cc1cn([H])c2ccccc12)NC(=O)C(Cc1cn([H])cn1)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1[H])C(=O)N1CCCC1C(=O)NCC(=O)O LWJQQFNCZBUYQE-YBYAQTTCSA-N . PDC_02142 MAHNP-Dox conjugate Investigative . . 2883.094 C131H168N22O46S3 1061.64 2881.064519 -5.0578 202 33 45 66 "InChI=1S/C131H168N22O46S3/c1-60(2)40-77(149-129(192)89-21-17-38-153(89)97(162)56-133-93(158)23-16-24-102(171)197-57-92(157)131(195)51-74-105(91(52-131)199-103-46-75(132)109(172)65(9)198-103)113(176)107-106(111(74)174)110(173)73-20-15-22-90(196-10)104(73)112(107)175)116(179)135-54-95(160)139-78(41-61(3)4)119(182)137-63(7)114(177)134-53-94(159)141-84(48-99(165)166)124(187)148-85(49-100(167)168)125(188)144-82(45-69-29-35-72(156)36-30-69)123(186)151-88-59-202-201-58-87(127(190)145-81(44-68-27-33-71(155)34-28-68)122(185)142-76(37-39-200-11)118(181)147-86(50-101(169)170)126(189)152-108(62(5)6)130(193)194)150-115(178)64(8)138-120(183)80(43-67-25-31-70(154)32-26-67)143-121(184)79(42-66-18-13-12-14-19-66)140-96(161)55-136-117(180)83(47-98(163)164)146-128(88)191/h12-15,18-20,22,25-36,60-65,75-89,91,103,108-109,154-156,172,174,176,195H,16-17,21,23-24,37-59,132H2,1-11H3,(H,133,158)(H,134,177)(H,135,179)(H,136,180)(H,137,182)(H,138,183)(H,139,160)(H,140,161)(H,141,159)(H,142,185)(H,143,184)(H,144,188)(H,145,190)(H,146,191)(H,147,181)(H,148,187)(H,149,192)(H,150,178)(H,151,186)(H,152,189)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,193,194)/t63-,64-,65-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,91-,103-,108-,109-,131-/m0/s1" [H]Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O[H])cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)CCCC(=O)OCC(=O)[C@]3(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@@H](O)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O[H])cc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC2=O)cc1 [H]Oc1ccc(CC2NC(=O)C(Cc3ccccc3)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(Cc3ccc(O[H])cc3)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)CNC(=O)CCCC(=O)OCC(=O)C3(O)Cc4c(O)c5c(c(O)c4C(OC4CC(N)C(O)C(C)O4)C3)C(=O)c3c(OC)cccc3C5=O)CSSCC(C(=O)NC(Cc3ccc(O[H])cc3)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)NC(=O)C(C)NC2=O)cc1 OULVZDIFTDRDDI-AFRHUUTLSA-N . PDC_02143 JF-10-81 Investigative . . 2222.586 C108H140N24O24S2 747.83 2220.991373 -0.366 158 25 33 59 "InChI=1S/C108H140N24O24S2/c1-5-108(73-51-87-91-67(48-65-23-9-11-25-74(65)118-91)54-132(87)104(150)72(73)56-155-106(108)153)156-107(154)131(44-43-113-4)55-88(137)117-76(27-13-17-39-109)92(138)122-81(46-63-31-35-69(135)36-32-63)96(142)119-77(28-14-18-40-110)93(139)123-82(47-64-33-37-70(136)38-34-64)97(143)120-78(29-15-19-41-111)94(140)127-85-57-157-158-58-86(102(148)126-84(50-68-53-114-59-116-68)100(146)130-90(61(3)134)105(151)152)128-103(149)89(60(2)133)129-95(141)79(30-16-20-42-112)121-99(145)83(49-66-52-115-75-26-12-10-24-71(66)75)125-98(144)80(124-101(85)147)45-62-21-7-6-8-22-62/h6-12,21-26,31-38,48,51-53,59-61,76-86,89-90,113,115,133-136H,5,13-20,27-30,39-47,49-50,54-58,109-112H2,1-4H3,(H,114,116)(H,117,137)(H,119,142)(H,120,143)(H,121,145)(H,122,138)(H,123,139)(H,124,147)(H,125,144)(H,126,148)(H,127,140)(H,128,149)(H,129,141)(H,130,146)(H,151,152)/t60-,61-,76-,77+,78-,79+,80+,81-,82-,83-,84+,85+,86+,89+,90+,108+/m1/s1" [H]NCCCC[C@@H]1NC(=O)[C@@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCCN[H])NC(=O)[C@@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](Cc2ccc(O[H])cc2)NC(=O)[C@@H](CCCCN[H])NC(=O)CN(CCNC)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)CSSC[C@@H](C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@]([H])(C(=O)O)[C@@H](C)O[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC1=O [H]NCCCCC(NC(=O)CN(CCNC)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCCN[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCCN[H])C(=O)NC1CSSCC(C(=O)NC(Cc2cn([H])cn2)C(=O)NC([H])(C(=O)O)C(C)O[H])NC(=O)C([H])(C(C)O[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O CBOCRXNECRMLGC-QOISNSEUSA-N . PDC_02144 JF-10-71 Investigative . . 2208.559 C107H138N24O24S2 761.82 2206.975723 -0.6267 157 25 33 58 "InChI=1S/C107H138N24O24S2/c1-4-107(72-50-86-90-66(47-64-22-8-10-24-73(64)117-90)53-131(86)103(149)71(72)55-154-105(107)152)155-106(153)130(43-42-112)54-87(136)116-75(26-12-16-38-108)91(137)121-80(45-62-30-34-68(134)35-31-62)95(141)118-76(27-13-17-39-109)92(138)122-81(46-63-32-36-69(135)37-33-63)96(142)119-77(28-14-18-40-110)93(139)126-84-56-156-157-57-85(101(147)125-83(49-67-52-113-58-115-67)99(145)129-89(60(3)133)104(150)151)127-102(148)88(59(2)132)128-94(140)78(29-15-19-41-111)120-98(144)82(48-65-51-114-74-25-11-9-23-70(65)74)124-97(143)79(123-100(84)146)44-61-20-6-5-7-21-61/h5-11,20-25,30-37,47,50-52,58-60,75-85,88-89,114,132-135H,4,12-19,26-29,38-46,48-49,53-57,108-112H2,1-3H3,(H,113,115)(H,116,136)(H,118,141)(H,119,142)(H,120,144)(H,121,137)(H,122,138)(H,123,146)(H,124,143)(H,125,147)(H,126,139)(H,127,148)(H,128,140)(H,129,145)(H,150,151)/t59-,60-,75-,76+,77-,78+,79+,80-,81-,82-,83+,84+,85+,88+,89+,107+/m1/s1" [H]NCCCC[C@@H]1NC(=O)[C@@H](Cc2cn([H])c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCCN[H])NC(=O)[C@@H](Cc2ccc(O[H])cc2)NC(=O)[C@H](CCCCN[H])NC(=O)[C@@H](Cc2ccc(O[H])cc2)NC(=O)[C@@H](CCCCN[H])NC(=O)CN(CCN)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)CSSC[C@@H](C(=O)N[C@@H](Cc2cn([H])cn2)C(=O)N[C@]([H])(C(=O)O)[C@@H](C)O[H])NC(=O)[C@]([H])([C@@H](C)O[H])NC1=O [H]NCCCCC(NC(=O)CN(CCN)C(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCCN[H])C(=O)NC(Cc1ccc(O[H])cc1)C(=O)NC(CCCCN[H])C(=O)NC1CSSCC(C(=O)NC(Cc2cn([H])cn2)C(=O)NC([H])(C(=O)O)C(C)O[H])NC(=O)C([H])(C(C)O[H])NC(=O)C(CCCCN[H])NC(=O)C(Cc2cn([H])c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O SPGWCXIWFUTSFP-IARMXUOBSA-N .