drug_ID	drug_Name	mw	mf	polararea	complexity	xlogp	heavycnt	hbonddonor	hbondacc	rotbonds	inchi	isosmiles	canonicalsmiles	inchikey	iupacname
DRG00001	Brimonidine	292.13	C11H10BrN5	62.2	308	0.6	17	2	3	2	"InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)"	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	XYLJNLCSTIOKRM-UHFFFAOYSA-N	"5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine"
DRG00002	Chlorambucil	304.2	C14H19Cl2NO2	40.5	250	1.7	19	1	3	9	"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)"	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	JCKYGMPEJWAADB-UHFFFAOYSA-N	4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
DRG00003	Fluorouracil	130.08	C4H3FN2O2	58.2	199	-0.9	9	2	3	0	"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)"	C1=C(C(=O)NC(=O)N1)F	C1=C(C(=O)NC(=O)N1)F	GHASVSINZRGABV-UHFFFAOYSA-N	"5-fluoro-1H-pyrimidine-2,4-dione"
DRG00004	Gemfibrozil	250.33	C15H22O3	46.5	273	3.8	18	1	3	6	"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)"	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	HEMJJKBWTPKOJG-UHFFFAOYSA-N	"5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid"
DRG00005	Primaquine	259.35	C15H21N3O	60.2	262	2.2	19	2	4	6	"InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3"	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	INDBQLZJXZLFIT-UHFFFAOYSA-N	"4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine"
DRG00006	Protoporphyrin IX	562.7	C34H34N4O4	132	1010	4.6	42	4	6	8	"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)"	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C	ZCFFYALKHPIRKJ-UHFFFAOYSA-N	"3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid"
DRG00007	Temozolomide	194.15	C6H6N6O2	106	315	-1.1	14	1	5	1	"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)"	CN1C(=O)N2C=NC(=C2N=N1)C(=O)N	CN1C(=O)N2C=NC(=C2N=N1)C(=O)N	BPEGJWRSRHCHSN-UHFFFAOYSA-N	"3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide"
DRG00008	Dexamethasone	392.5	C22H29FO5	94.8	805	1.9	28	3	6	2	"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1"	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	UREBDLICKHMUKA-CXSFZGCWSA-N	"(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
DRG00009	Camptothecin	348.4	C20H16N2O4	79.7	742	1	26	1	5	1	"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1"	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	VSJKWCGYPAHWDS-FQEVSTJZSA-N	"(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione"
DRG00010	Daunorubicin	527.5	C27H29NO10	186	960	1.8	38	5	11	4	"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/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)C)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)C)O)N)O	STQGQHZAVUOBTE-VGBVRHCVSA-N	"(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione"
DRG00011	Doxorubicin	543.5	C27H29NO11	206	977	1.3	39	6	12	5	"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/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)CO)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)CO)O)N)O	AOJJSUZBOXZQNB-TZSSRYMLSA-N	"(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione"
DRG00012	Paclitaxel	853.9	C47H51NO14	221	1790	2.5	62	4	14	14	"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/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)O)O)OC(=O)C7=CC=CC=C7)(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)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-MZXODVADSA-N	"[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate"
DRG00013	Gemcitabine	263.2	C9H11F2N3O4	108	426	-1.5	18	3	6	2	"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1"	C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F	SDUQYLNIPVEERB-QPPQHZFASA-N	"4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one"
DRG00014	Baicalin	446.4	C21H18O11	183	748	1.1	32	6	11	4	"InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1"	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	IKIIZLYTISPENI-ZFORQUDYSA-N	"(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
DRG00015	Bendamustine	358.3	C16H21Cl2N3O2	58.4	380	2.9	23	1	4	9	"InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)"	CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O	CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O	YTKUWDBFDASYHO-UHFFFAOYSA-N	4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
DRG00016	Mesoporphyrin IX	566.7	C34H38N4O4	132	949	4.7	42	4	6	8	"InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42)"	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C	NCAJWYASAWUEBY-UHFFFAOYSA-N	"3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid"
DRG00017	Paradol	278.4	C17H26O3	46.5	265	3.8	20	1	3	10	"InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3"	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	CZNLTCTYLMYLHL-UHFFFAOYSA-N	1-(4-hydroxy-3-methoxyphenyl)decan-3-one
DRG00018	7-Ethyl-10-hydroxycamptothecin	392.4	C22H20N2O5	100	820	1.4	29	2	6	2	"InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1"	CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O	CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O	FJHBVJOVLFPMQE-QFIPXVFZSA-N	"(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
DRG00019	Methotrexate	454.4	C20H22N8O5	211	704	-1.8	33	5	12	9	"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1"	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	FBOZXECLQNJBKD-ZDUSSCGKSA-N	"(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid"
DRG00020	Docetaxel	807.9	C43H53NO14	224	1660	1.6	58	5	14	13	"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/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)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	ZDZOTLJHXYCWBA-VCVYQWHSSA-N	"[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate"
DRG00021	Exatecan	435.4	C24H22FN3O4	106	950	0.4	32	2	7	1	"InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1"	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O	CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O	ZVYVPGLRVWUPMP-FYSMJZIKSA-N	"(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione"
DRG00022	Dizocilpine	221.3	C16H15N	12	313	2.8	17	1	1	0	"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1"	C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24	CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24	LBOJYSIDWZQNJS-CVEARBPZSA-N	"(1S,9R)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene"
DRG00023	Tesaglitazar	408.5	C20H24O7S	108	556	3.5	28	1	7	11	"InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1"	CCO[C@@H](CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O	CCOC(CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O	CXGTZJYQWSUFET-IBGZPJMESA-N	(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
DRG00024	Thapsigargin	650.8	C34H50O12	172	1270	3.6	46	2	12	17	"InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1"	CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-FSIHEZPISA-N	"[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate"
DRG00025	Melphalan	305.2	C13H18Cl2N2O2	66.6	265	-0.5	19	2	4	8	"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1"	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl	C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
DRG00026	Maytansine	692.2	C34H46ClN3O10	157	1300	2	48	2	10	6	"InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1"	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-RSFHAFMBSA-N	"[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[acetyl(methyl)amino]propanoate"
DRG00027	Indium-111	110.905	In	0	0	.	1	0	0	0	InChI=1S/In/i1-4	[111In]	[In]	APFVFJFRJDLVQX-AHCXROLUSA-N	indium-111
DRG00028	Gallium-68	67.927	Ga	0	0	.	1	0	0	0	InChI=1S/Ga/i1-2	[68Ga]	[Ga]	GYHNNYVSQQEPJS-YPZZEJLDSA-N	gallium-68
DRG00029	Morphine	285.34	C17H19NO3	52.9	494	0.8	21	2	4	0	"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10?,11-,13+,16+,17+/m1/s1"	CN1CC[C@]23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)O)O4)O	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O	BQJCRHHNABKAKU-OONJBDFYSA-N	"(4R,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol"
DRG00030	Gambogic acid	628.7	C38H44O8	119	1490	7.3	46	2	8	8	"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1"	CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C	CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C	GEZHEQNLKAOMCA-RRZNCOCZSA-N	"(Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid"
DRG00031	Mertansine DM1	738.3	C35H48ClN3O10S	158	1340	2.2	50	3	11	8	"InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1"	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O	ANZJBCHSOXCCRQ-FKUXLPTCSA-N	"[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate"
DRG00032	"N1-(7-chloroquinolin-4-yl)butane-1,4-diamine"	249.74	C13H16ClN3	50.9	225	2.7	17	2	3	5	"InChI=1S/C13H16ClN3/c14-10-3-4-11-12(16-7-2-1-6-15)5-8-17-13(11)9-10/h3-5,8-9H,1-2,6-7,15H2,(H,16,17)"	C1=CC2=C(C=CN=C2C=C1Cl)NCCCCN	C1=CC2=C(C=CN=C2C=C1Cl)NCCCCN	FIVQKRXTOFYZCQ-UHFFFAOYSA-N	"N'-(7-chloroquinolin-4-yl)butane-1,4-diamine"
DRG00033	Ursodeoxycholic acid	392.6	C24H40O4	77.8	605	4.9	28	3	4	4	"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1"	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4[C@@]3(CC[C@@H](C4)O)C)O)C	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-ROKSHQGPSA-N	"(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
DRG00034	Chlorin e6	624.7	C36H40N4O6	147	1120	5.3	46	3	8	10	"InChI=1S/C36H40N4O6/c1-9-21-17(3)25-14-27-19(5)23(11-12-31(41)45-7)34(39-27)24(13-32(42)46-8)35-33(36(43)44)20(6)28(40-35)16-30-22(10-2)18(4)26(38-30)15-29(21)37-25/h9,14-16,19,23,37-38H,1,10-13H2,2-8H3,(H,43,44)/t19-,23-/m0/s1"	CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)OC)CCC(=O)OC)C)C)C=C)C	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)OC)CCC(=O)OC)C)C)C=C)C	NPPMFOPRYHLUDZ-CVDCTZTESA-N	"(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid"
DRG00035	β-Naloxamine	328.4	C19H24N2O3	79	557	-0.7	24	3	5	2	"InChI=1S/C19H24N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h2-4,12,14,17,22-23H,1,5-10,20H2"	C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)N	C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)N	UBCLWVBUOUMVQE-UHFFFAOYSA-N	"7-amino-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol"
DRG00036	Cytolysin-dithiopyridine	774	C40H60FN5O7S	187	1240	4.8	54	3	11	21	"InChI=1S/C40H60FN5O7S/c1-9-18-46(39(50)35(25(5)10-2)44-37(49)32-13-11-12-19-45(32)8)33(24(3)4)22-34(53-27(7)47)38-43-31(23-54-38)36(48)42-30(20-26(6)40(51)52)21-28-14-16-29(41)17-15-28/h14-17,23-26,30,32-35H,9-13,18-22H2,1-8H3,(H,42,48)(H,44,49)(H,51,52)/t25-,26-,30+,32+,33+,34+,35-/m0/s1"	CCCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)F)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C	CCCN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)F)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C	JEGBLJXQGQRAKP-YRKZXFTRSA-N	"(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid"
DRG00037	TGX-D1	408.5	C23H28N4O3	68.6	773	1.3	30	1	6	6	"InChI=1S/C23H28N4O3/c1-17-14-20(18(2)26(8-11-28)19-6-4-3-5-7-19)23-24-21(15-22(29)27(23)16-17)25-9-12-30-13-10-25/h3-7,14-16,18,28H,8-13H2,1-2H3"	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)N(CCO)C3=CC=CC=C3)N4CCOCC4	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)N(CCO)C3=CC=CC=C3)N4CCOCC4	VNYXTYFKPUGCCT-UHFFFAOYSA-N	"9-[1-[N-(2-hydroxyethyl)anilino]ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one"
DRG00038	Monomethyl auristatin E	718	C39H67N5O7	150	1100	4.1	51	4	8	20	"InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0/s1"	CC[C@H](C)C([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)NC	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)NC	DASWEROEPLKSEI-AWNAIHLBSA-N	"(2S)-N-[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-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]-3-methyl-2-(methylamino)butanamide"
DRG00039	Morphine-6-glucuronide	461.5	C23H27NO9	149	839	-2.9	33	5	10	3	"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10?,11-,13+,15?,16?,17?,19?,20+,22?,23+/m1/s1"	CN1CC[C@]23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC6C(C(C(C(O6)C(=O)O)O)O)O	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O	GNJCUHZOSOYIEC-AMYPAFSWSA-N	"6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
DRG00040	NLG919	282.4	C18H22N2O	38	355	3.5	21	1	2	3	"InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2"	C1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)O	C1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)O	YTRRAUACYORZLX-UHFFFAOYSA-N	"1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol"
DRG00041	12Adt-asp	893.1	C46H72N2O15	264	1710	2.7	63	5	16	30	"InChI=1S/C46H72N2O15/c1-8-10-11-17-20-24-35(52)60-39-37-36(29(4)38(39)61-42(55)28(3)9-2)40-46(58,45(7,57)43(56)62-40)32(27-44(37,6)63-30(5)49)59-34(51)23-21-18-15-13-12-14-16-19-22-25-48-33(50)26-31(47)41(53)54/h9,31-32,37-40,57-58H,8,10-27,47H2,1-7H3,(H,48,50)(H,53,54)/b28-9-/t31-,32-,37+,38-,39-,40-,44-,45+,46+/m0/s1"	CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)C[C@@H](C(=O)O)N)([C@](C(=O)O3)(C)O)O	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)CC(C(=O)O)N)(C(C(=O)O3)(C)O)O	JFUXBZKLZFCZME-WFETZLHTSA-N	"(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-4-oxobutanoic acid"
DRG00042	Tubugis	827.1	C43H66N6O8S	216	1350	4.4	58	4	11	24	"InChI=1S/C43H66N6O8S/c1-9-11-20-44-37(51)25-49(42(54)38(28(5)10-2)47-40(53)34-19-15-16-21-48(34)8)35(27(3)4)24-36(57-30(7)50)41-46-33(26-58-41)39(52)45-32(22-29(6)43(55)56)23-31-17-13-12-14-18-31/h12-14,17-18,26-29,32,34-36,38H,9-11,15-16,19-25H2,1-8H3,(H,44,51)(H,45,52)(H,47,53)(H,55,56)"	CCCCNC(=O)CN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C	CCCCNC(=O)CN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C	VKOLUZBARXJQRZ-UHFFFAOYSA-N	"4-[[2-[1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid"
DRG00043	JH-VII-139-1	380.4	C24H20N4O	85.3	711	4.9	29	2	3	2	"InChI=1S/C24H20N4O/c1-4-14-10-17-18(11-16(14)19-7-8-26-28-19)24(2,3)23-21(22(17)29)15-6-5-13(12-25)9-20(15)27-23/h5-11,27H,4H2,1-3H3,(H,26,28)"	CCC1=CC2=C(C=C1C3=CC=NN3)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C	CCC1=CC2=C(C=C1C3=CC=NN3)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C	JINIKYUAUCGQAS-UHFFFAOYSA-N	"9-ethyl-6,6-dimethyl-11-oxo-8-(1H-pyrazol-5-yl)-5H-benzo[b]carbazole-3-carbonitrile"
DRG00044	AGRO100	8272	C260H322N103O163P25	3620	26600	-39.8	551	87	197	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"	CC1=CN(C(=O)N=C1O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1NC(=N)N=C2O)O	CC1=CN(C(=O)N=C1O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)O	DFYPFJSPLUVPFJ-QJEDTDQSSA-N	"[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methyl [5-(6-hydroxy-2-imino-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate"
DRG00045	Duocarmycin Sa	384.8	C19H17ClN4O3	125	598	1.7	27	4	4	3	"InChI=1S/C19H17ClN4O3/c20-7-10-8-24(19(27)9-1-3-11(21)4-2-9)14-6-15(25)17-12(16(10)14)5-13(23-17)18(22)26/h1-6,10,23,25H,7-8,21H2,(H2,22,26)"	C1C(C2=C3C=C(NC3=C(C=C2N1C(=O)C4=CC=C(C=C4)N)O)C(=O)N)CCl	C1C(C2=C3C=C(NC3=C(C=C2N1C(=O)C4=CC=C(C=C4)N)O)C(=O)N)CCl	DSGWQDAPTJQUBO-UHFFFAOYSA-N	"6-(4-aminobenzoyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide"
DRG00046	Hydroxycamptothecin	350.3	C19H14N2O5	100	759	0.1	26	2	6	0	"InChI=1S/C19H14N2O5/c1-19(25)13-6-15-16-10(4-9-5-11(22)2-3-14(9)20-16)7-21(15)17(23)12(13)8-26-18(19)24/h2-6,22,25H,7-8H2,1H3/t19-/m0/s1"	C[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O	CC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O	INELCMUAACUTMU-IBGZPJMESA-N	"(19S)-7,19-dihydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione"
DRG00047	Lutetium-175	174.966	Lu	0	0	.	1	0	0	0	InChI=1S/Lu	[Lu]	[Lu]	OHSVLFRHMCKCQY-UHFFFAOYSA-N	lutetium
DRG00048	Fluorine-18	19.008	FH	0	0	0.6	1	1	1	0	InChI=1S/FH/h1H/i1-1	[18FH]	F	KRHYYFGTRYWZRS-BJUDXGSMSA-N	fluorane
DRG00049	Lutetium-177	176.943	Lu	0	0	.	1	0	0	0	InChI=1S/Lu/i1+2	[177Lu]	[Lu]	OHSVLFRHMCKCQY-NJFSPNSNSA-N	lutetium-177
DRG00050	Terbium-159	158.9253468	Tb	0	158.9253468	0	1	0	0	0	InChI=1S/Tb/i1+0	[159Tb]	[Tb]	GZCRRIHWUXGPOV-IGMARMGPSA-N	.
DRG00051	Terbium-161	160.927	Tb	0	0	.	1	0	0	0	InChI=1S/Tb/i1+2	[161Tb]	[Tb]	GZCRRIHWUXGPOV-NJFSPNSNSA-N	terbium-161
DRG00052	Copper-64	63.929	Cu	0	0	.	1	0	0	0	InChI=1S/Cu/i1+0	[64Cu]	[Cu]	RYGMFSIKBFXOCR-IGMARMGPSA-N	copper-64
DRG00053	Actinium-225	225.023	Ac	0	0	.	1	0	0	0	InChI=1S/Ac/i1-2	[225Ac]	[Ac]	QQINRWTZWGJFDB-YPZZEJLDSA-N	actinium-225
DRG00054	Yttrium-90	89.907	Y	0	0	.	1	0	0	0	InChI=1S/Y/i1+1	[90Y]	[Y]	VWQVUPCCIRVNHF-OUBTZVSYSA-N	yttrium-90
DRG00055	Technetium-99m	98.906	Tc	0	0	.	1	0	0	0	InChI=1S/Tc/i1+1	[99Tc]	[Tc]	GKLVYJBZJHMRIY-OUBTZVSYSA-N	technetium-99
DRG00056	Camptothecin	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00057	Chlorambucils; Camptothecins	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00058	Cryptophycin analog	882.609	C47H68ClN5O7S	141.84	881.4527982	6.3464	61	3	10	14	"InChI=1S/C47H68ClN5O7S/c1-30(2)25-37-44(56)59-38(31(3)41-42(60-41)34-16-13-32(14-17-34)28-53-23-21-52(22-24-53)20-19-47(6,7)61-9)11-10-12-40(54)50-36(27-33-15-18-39(58-8)35(48)26-33)43(55)49-29-46(4,5)45(57)51-37/h10,12-18,26,30-31,36-38,41-42H,11,19-25,27-29H2,1-9H3,(H,49,55)(H,50,54)(H,51,57)/b12-10+/t31-,36+,37-,38-,41+,42+/m0/s1"	COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccc(CN4CCN(CCC(C)(C)SC)CC4)cc3)OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl	COc1ccc(CC2NC(=O)C=CCC(C(C)C3OC3c3ccc(CN4CCN(CCC(C)(C)SC)CC4)cc3)OC(=O)C(CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl	MBBGBLPGZZBLNN-BJKDTTSBSA-N	.
DRG00059	Sunitinib	398.5	C22H27FN4O2	77.2	636	2.6	29	3	4	7	"InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-"	CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C	WINHZLLDWRZWRT-ATVHPVEESA-N	"N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide"
DRG00060	Platinum(IV)	336.89	Cl4Pt	0	334.8402018	2.7555	5	0	0	0	InChI=1S/4ClH.Pt/h4*1H;/q;;;;+4/p-4	Cl[Pt](Cl)(Cl)Cl	Cl[Pt](Cl)(Cl)Cl	FBEIPJNQGITEBL-UHFFFAOYSA-J	.
DRG00061	KLUKLUKKLUKLUK	1839.861	C72H138N20O15Se4	597.74	1842.731139	-5.0645	111	21	21	74	"InChI=1S/C72H138N20O15Se4/c1-41(2)33-51(85-59(93)45(79)21-9-15-27-73)64(98)89-55(37-108)69(103)82-48(24-12-18-30-76)62(96)87-53(35-43(5)6)66(100)90-56(38-109)68(102)81-46(22-10-16-28-74)60(94)80-47(23-11-17-29-75)61(95)86-52(34-42(3)4)65(99)91-57(39-110)70(104)83-49(25-13-19-31-77)63(97)88-54(36-44(7)8)67(101)92-58(40-111)71(105)84-50(72(106)107)26-14-20-32-78/h41-58,108-111H,9-40,73-79H2,1-8H3,(H,80,94)(H,81,102)(H,82,103)(H,83,104)(H,84,105)(H,85,93)(H,86,95)(H,87,96)(H,88,97)(H,89,98)(H,90,100)(H,91,99)(H,92,101)(H,106,107)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/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])N[H])C(=O)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])N[H])C(=O)O	MGJTWTNWIHPHBN-QIAHVZGYSA-N	.
DRG00063	Pyrrolobenzodiazepine (PBD) dimer	584.673	C33H36N4O6	102.26	584.2634849	6.0003	43	0	8	10	"InChI=1S/C33H36N4O6/c1-20-10-22-16-34-26-14-30(28(40-3)12-24(26)32(38)36(22)18-20)42-8-6-5-7-9-43-31-15-27-25(13-29(31)41-4)33(39)37-19-21(2)11-23(37)17-35-27/h12-19,22-23H,5-11H2,1-4H3/t22-,23-/m0/s1"	[H][C@]12C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@@]4([H])C=N5)c(OC)cc3C(=O)N1C=C(C)C2	[H]C12C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)CC4([H])C=N5)c(OC)cc3C(=O)N1C=C(C)C2	YMTZZJOPSATRTO-GOTSBHOMSA-N	.
DRG00064	Choline phosphate	219.6	C5H15ClNO4P	66.8	158	.	12	2	5	4	"InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H"	C[N+](C)(C)CCOP(=O)(O)O.[Cl-]	C[N+](C)(C)CCOP(=O)(O)O.[Cl-]	PYJNAPOPMIJKJZ-UHFFFAOYSA-N	trimethyl(2-phosphonooxyethyl)azanium;chloride
DRG00065	Irinotecan	586.7	C33H38N4O6	113	1200	3	43	1	8	5	"InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1"	CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7	CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7	UWKQSNNFCGGAFS-XIFFEERXSA-N	"[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate"
DRG00066	5-Carboxyfluorescein	376.3	C21H12O7	113	637	2.9	28	3	7	1	"InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)"	C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	NJYVEMPWNAYQQN-UHFFFAOYSA-N	"3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid"
DRG00067	P-Coumaric acid	164.16	C9H8O3	57.5	178	1.5	12	2	3	2	"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)"	C1=CC(=CC=C1C=CC(=O)O)O	C1=CC(=CC=C1C=CC(=O)O)O	NGSWKAQJJWESNS-UHFFFAOYSA-N	3-(4-hydroxyphenyl)prop-2-enoic acid
DRG00068	Vitamin B3 (nicotinic acid)	123.11	C6H5NO2	50.2	114	0.4	9	1	3	1	"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)"	C1=CC(=CN=C1)C(=O)O	C1=CC(=CN=C1)C(=O)O	PVNIIMVLHYAWGP-UHFFFAOYSA-N	pyridine-3-carboxylic acid
DRG00069	Palmitic acid	256.42	C16H32O2	37.3	178	6.4	18	1	2	14	"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)"	CCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCC(=O)O	IPCSVZSSVZVIGE-UHFFFAOYSA-N	hexadecanoic acid
DRG00070	Pyridoxine	169.18	C8H11NO3	73.6	142	-0.8	12	3	4	2	"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3"	CC1=NC=C(C(=C1O)CO)CO	CC1=NC=C(C(=C1O)CO)CO	LXNHXLLTXMVWPM-UHFFFAOYSA-N	"4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol"
DRG00071	Α-Cyano-4-hydroxycinnamic acid	189.17	C10H7NO3	81.3	292	1.4	14	2	4	2	"InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)"	C1=CC(=CC=C1C=C(C#N)C(=O)O)O	C1=CC(=CC=C1C=C(C#N)C(=O)O)O	AFVLVVWMAFSXCK-UHFFFAOYSA-N	2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
DRG00072	Mellitic acid	342.17	C12H6O12	224	470	-0.9	24	6	12	6	"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)"	C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O	C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O	YDSWCNNOKPMOTP-UHFFFAOYSA-N	"benzene-1,2,3,4,5,6-hexacarboxylic acid"
DRG00073	Caffeic acid	180.16	C9H8O4	77.8	212	1.2	13	3	4	2	"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)"	C1=CC(=C(C=C1C=CC(=O)O)O)O	C1=CC(=C(C=C1C=CC(=O)O)O)O	QAIPRVGONGVQAS-UHFFFAOYSA-N	"3-(3,4-dihydroxyphenyl)prop-2-enoic acid"
DRG00074	Cyclophosphamide	261.079	C7H15Cl2N2O2P	41.6	212	0.6	14	1	4	5	"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)"	C1CNP(=O)(OC1)N(CCCl)CCCl	C1CNP(=O)(OC1)N(CCCl)CCCl	CMSMOCZEIVJLDB-UHFFFAOYSA-N	"N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine"
DRG00075	Ibuprofen	206.28	C13H18O2	37.3	203	3.5	15	1	2	4	"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)"	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	HEFNNWSXXWATRW-UHFFFAOYSA-N	2-[4-(2-methylpropyl)phenyl]propanoic acid
DRG00076	Estradiol	272.4	C18H24O2	40.5	382	4	20	2	2	0	"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1"	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	VOXZDWNPVJITMN-ZBRFXRBCSA-N	"(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol"
DRG00077	Estrone	270.4	C18H22O2	37.3	418	3.1	20	1	2	0	"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1"	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O	DNXHEGUUPJUMQT-CBZIJGRNSA-N	"(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one"
DRG00078	Cholesterol	386.7	C27H46O	20.2	591	8.7	28	1	1	5	"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1"	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	HVYWMOMLDIMFJA-DPAQBDIFSA-N	"(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
DRG00079	Cephalothin	396.4	C16H16N2O6S2	167	680	-0.4	26	2	8	7	"InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1"	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	XIURVHNZVLADCM-IUODEOHRSA-N	"(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
DRG00080	Kanamycin A	484.5	C18H36N4O11	283	638	-6.9	33	11	15	6	"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1"	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N	SBUJHOSQTJFQJX-NOAMYHISSA-N	"(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol"
DRG00081	Cytarabine	243.22	C9H13N3O5	129	383	-2.1	17	4	5	2	"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1"	C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	UHDGCWIWMRVCDJ-CCXZUQQUSA-N	"4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one"
DRG00082	P-Toluenesulfonamide	171.22	C7H9NO2S	68.5	209	0.8	11	1	3	1	"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)"	CC1=CC=C(C=C1)S(=O)(=O)N	CC1=CC=C(C=C1)S(=O)(=O)N	LMYRWZFENFIFIT-UHFFFAOYSA-N	4-methylbenzenesulfonamide
DRG00083	Mestranol	310.4	C21H26O2	29.5	519	4	23	1	2	2	"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1"	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC	IMSSROKUHAOUJS-MJCUULBUSA-N	"(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol"
DRG00084	Cholestanol	388.7	C27H48O	20.2	540	9.4	28	1	1	5	"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1"	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-QCYZZNICSA-N	"(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol"
DRG00085	"1,4-dihydroxyanthraquinone (quinizarin) derivative"	240.21	C14H8O4	74.6	342	3.7	18	2	4	0	"InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H"	C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O	C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O	GUEIZVNYDFNHJU-UHFFFAOYSA-N	"1,4-dihydroxyanthracene-9,10-dione"
DRG00086	Pyromellitic acid	254.15	C10H6O8	149	327	0	18	4	8	4	"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)"	C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O	C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O	CYIDZMCFTVVTJO-UHFFFAOYSA-N	"benzene-1,2,4,5-tetracarboxylic acid"
DRG00087	Methyl acrylate	86.09	C4H6O2	26.3	65.9	0.8	6	0	2	2	"InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3"	COC(=O)C=C	COC(=O)C=C	BAPJBEWLBFYGME-UHFFFAOYSA-N	methyl prop-2-enoate
DRG00088	Sulfosalicylic acid	218.19	C7H6O6S	120	316	1.3	14	3	6	2	"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)"	C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O	C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O	YCPXWRQRBFJBPZ-UHFFFAOYSA-N	2-hydroxy-5-sulfobenzoic acid
DRG00089	Tosyl chloride	190.65	C7H7ClO2S	42.5	209	3	11	0	2	1	"InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3"	CC1=CC=C(C=C1)S(=O)(=O)Cl	CC1=CC=C(C=C1)S(=O)(=O)Cl	YYROPELSRYBVMQ-UHFFFAOYSA-N	4-methylbenzenesulfonyl chloride
DRG00090	L-Pyroglutamic acid	129.11	C5H7NO3	66.4	154	-0.8	9	2	3	1	"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1"	C1CC(=O)N[C@@H]1C(=O)O	C1CC(=O)NC1C(=O)O	ODHCTXKNWHHXJC-VKHMYHEASA-N	(2S)-5-oxopyrrolidine-2-carboxylic acid
DRG00091	Terephthalic acid	166.13	C8H6O4	74.6	169	2	12	2	4	2	"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)"	C1=CC(=CC=C1C(=O)O)C(=O)O	C1=CC(=CC=C1C(=O)O)C(=O)O	KKEYFWRCBNTPAC-UHFFFAOYSA-N	terephthalic acid
DRG00092	2-Amino-5-nitrothiazole (NTZ-C2)	145.14	C3H3N3O2S	113	125	0.8	9	1	5	0	"InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)"	C1=C(SC(=N1)N)[N+](=O)[O-]	C1=C(SC(=N1)N)[N+](=O)[O-]	MIHADVKEHAFNPG-UHFFFAOYSA-N	"5-nitro-1,3-thiazol-2-amine"
DRG00093	4-Carboxybenzenesulfonamide	201.2	C7H7NO4S	106	284	0.5	13	2	5	2	"InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)"	C1=CC(=CC=C1C(=O)O)S(=O)(=O)N	C1=CC(=CC=C1C(=O)O)S(=O)(=O)N	UCAGLBKTLXCODC-UHFFFAOYSA-N	4-sulfamoylbenzoic acid
DRG00094	Propiolic acid	70.05	C3H2O2	37.3	84.3	0.3	5	1	2	0	"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)"	C#CC(=O)O	C#CC(=O)O	UORVCLMRJXCDCP-UHFFFAOYSA-N	prop-2-ynoic acid
DRG00095	"1,3,5-Benzenetricarboxylic acid"	210.14	C9H6O6	112	237	0.5	15	3	6	3	"InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)"	C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O	C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O	QMKYBPDZANOJGF-UHFFFAOYSA-N	"benzene-1,3,5-tricarboxylic acid"
DRG00096	1-octyne	110.2	C8H14	0	73.3	3.5	8	0	0	4	"InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3"	CCCCCCC#C	CCCCCCC#C	UMIPWJGWASORKV-UHFFFAOYSA-N	oct-1-yne
DRG00097	Vancomycin	1449.2	C66H75Cl2N9O24	531	2960	-2.6	101	19	26	13	"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1"	C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	MYPYJXKWCTUITO-LYRMYLQWSA-N	"(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid"
DRG00098	"2,2-Dithiobis[5-nitropyridine]"	310.3	C10H6N4O4S2	168	328	2.2	20	0	8	3	InChI=1S/C10H6N4O4S2/c15-13(16)7-1-3-9(11-5-7)19-20-10-4-2-8(6-12-10)14(17)18/h1-6H	C1=CC(=NC=C1[N+](=O)[O-])SSC2=NC=C(C=C2)[N+](=O)[O-]	C1=CC(=NC=C1[N+](=O)[O-])SSC2=NC=C(C=C2)[N+](=O)[O-]	ROUFCTKIILEETD-UHFFFAOYSA-N	5-nitro-2-[(5-nitropyridin-2-yl)disulfanyl]pyridine
DRG00099	()-Menthol	156.26	C10H20O	20.2	120	3	11	1	1	1	"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1"	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	CC1CCC(C(C1)O)C(C)C	NOOLISFMXDJSKH-KXUCPTDWSA-N	"(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol"
DRG00100	Fluorescein isothiocyanate	389.4	C21H11NO5S	120	668	4.8	28	2	7	1	"InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H"	C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	MHMNJMPURVTYEJ-UHFFFAOYSA-N	"3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one"
DRG00101	Vidarabine	267.24	C10H13N5O4	140	335	-1.1	19	4	8	2	"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1"	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N	OIRDTQYFTABQOQ-UHTZMRCNSA-N	"(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
DRG00102	Β-N-Acetylglucosamine	221.21	C8H15NO6	119	235	-1.7	15	5	6	2	"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1"	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-FMDGEEDCSA-N	"N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
DRG00103	ADP ribose	559.32	C15H23N5O14P2	299	860	-6.4	36	8	18	12	"InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1"	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N	PWJFNRJRHXWEPT-AOOZFPJJSA-N	"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] hydrogen phosphate"
DRG00104	Tobramycin	467.5	C18H37N5O9	268	609	-6.2	32	10	14	6	"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1"	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N	NLVFBUXFDBBNBW-PBSUHMDJSA-N	"(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol"
DRG00105	Aminosteroid	341.9	C19H32ClNO2	64.9	492	.	23	2	3	0	"InChI=1S/C19H31NO2.ClH/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2;/h11-16,21H,3-10,20H2,1-2H3;1H/t11-,12-,13-,14-,15-,16-,18-,19-;/m0./s1"	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)[NH3+])O)C.[Cl-]	CC12CCC3C(C1CCC2=O)CCC4C3(CC(C(C4)[NH3+])O)C.[Cl-]	NDDAQHROMJDMKS-XFYXLWKMSA-N	"[(2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]azanium;chloride"
DRG00106	Captopril	217.29	C9H15NO3S	58.6	244	0.3	14	2	4	3	"InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1"	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	CC(CS)C(=O)N1CCCC1C(=O)O	FAKRSMQSSFJEIM-RQJHMYQMSA-N	(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
DRG00107	Betulinic acid	456.7	C30H48O3	57.5	861	8.2	33	2	3	2	"InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1"	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O	QGJZLNKBHJESQX-FZFNOLFKSA-N	"(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid"
DRG00108	2-Anthraquinonecarboxylic acid	252.22	C15H8O4	71.4	428	3	19	1	4	1	"InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)"	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O	ASDLSKCKYGVMAI-UHFFFAOYSA-N	"9,10-dioxoanthracene-2-carboxylic acid"
DRG00109	Artemisinin	282.33	C15H22O5	54	452	2.8	20	0	5	0	"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1"	C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-NNWCWBAJSA-N	"(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one"
DRG00110	N-acylbenzimidazolinone (Nbz)	160.17	C9H8N2O	45.8	193	1.3	12	1	2	1	"InChI=1S/C9H8N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)"	CC(=O)C1=NC2=CC=CC=C2N1	CC(=O)C1=NC2=CC=CC=C2N1	UYFMRVDIXXOWLR-UHFFFAOYSA-N	1-(1H-benzimidazol-2-yl)ethanone
DRG00111	4-Nitrobenzyl chloroformate	215.59	C8H6ClNO4	72.1	220	2.8	14	0	4	3	"InChI=1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2"	C1=CC(=CC=C1COC(=O)Cl)[N+](=O)[O-]	C1=CC(=CC=C1COC(=O)Cl)[N+](=O)[O-]	MHSGOABISYIYKP-UHFFFAOYSA-N	(4-nitrophenyl)methyl carbonochloridate
DRG00112	N-Hydroxysuccinimide	115.09	C4H5NO3	57.6	126	-1.4	8	1	3	0	"InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2"	C1CC(=O)N(C1=O)O	C1CC(=O)N(C1=O)O	NQTADLQHYWFPDB-UHFFFAOYSA-N	"1-hydroxypyrrolidine-2,5-dione"
DRG00113	Fluorene-9-methanol	196.24	C14H12O	20.2	203	2.7	15	1	1	1	"InChI=1S/C14H12O/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-15H,9H2"	C1=CC=C2C(=C1)C(C3=CC=CC=C32)CO	C1=CC=C2C(=C1)C(C3=CC=CC=C32)CO	XXSCONYSQQLHTH-UHFFFAOYSA-N	9H-fluoren-9-ylmethanol
DRG00114	4-Amino-7-chloroquinoline	178.62	C9H7ClN2	38.9	163	2.3	12	1	2	0	"InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)"	C1=CC2=C(C=CN=C2C=C1Cl)N	C1=CC2=C(C=CN=C2C=C1Cl)N	NDRZSRWMMUGOBP-UHFFFAOYSA-N	7-chloroquinolin-4-amine
DRG00115	9-Acridinecarboxylic acid	223.23	C14H9NO2	50.2	283	3.1	17	1	3	1	"InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)"	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)O	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)O	IYRYQBAAHMBIFT-UHFFFAOYSA-N	acridine-9-carboxylic acid
DRG00116	Methylenenorcamphor	122.16	C8H10O	17.1	181	1.5	9	0	1	0	"InChI=1S/C8H10O/c1-5-6-2-3-7(4-6)8(5)9/h6-7H,1-4H2"	C=C1C2CCC(C2)C1=O	C=C1C2CCC(C2)C1=O	FNOOZJAPZFHNCW-UHFFFAOYSA-N	3-methylidenebicyclo[2.2.1]heptan-2-one
DRG00117	"9-(2,3,5-Tri-O-acetyl-β-D-arabinofuranosyl)-9H-purin-6-amine"	393.35	C16H19N5O7	158	620	0.1	28	1	11	8	"InChI=1S/C16H19N5O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3,(H2,17,18,19)/t10-,12-,13+,16-/m1/s1"	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC(=O)C)OC(=O)C	CC(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)OC(=O)C)OC(=O)C	GCVZNVTXNUTBFB-YGSHXTJESA-N	"[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate"
DRG00118	Diethyl squarate	170.16	C8H10O4	52.6	226	0.7	12	0	4	4	"InChI=1S/C8H10O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h3-4H2,1-2H3"	CCOC1=C(C(=O)C1=O)OCC	CCOC1=C(C(=O)C1=O)OCC	DFSFLZCLKYZYRD-UHFFFAOYSA-N	"3,4-diethoxycyclobut-3-ene-1,2-dione"
DRG00119	"2,2,1-Cryptand"	332.44	C16H32N2O5	52.6	237	-0.9	23	0	7	0	InChI=1S/C16H32N2O5/c1-7-19-8-2-18-5-11-22-15-13-20-9-3-17(1)4-10-21-14-16-23-12-6-18/h1-16H2	C1COCCN2CCOCCOCCN1CCOCCOCC2	C1COCCN2CCOCCOCCN1CCOCCOCC2	HDLXPNDSLDLJHF-UHFFFAOYSA-N	"4,7,13,16,21-pentaoxa-1,10-diazabicyclo[8.8.5]tricosane"
DRG00120	3-[(1-Nitroacridin-9-yl)amino]propanoic acid (nitroacrin) derivative	311.29	C16H13N3O4	108	453	3.4	23	2	6	4	"InChI=1S/C16H13N3O4/c20-14(21)8-9-17-16-10-4-1-2-5-11(10)18-12-6-3-7-13(15(12)16)19(22)23/h1-7H,8-9H2,(H,17,18)(H,20,21)"	C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCC(=O)O	C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCC(=O)O	NEQCPJSGSSBRIH-UHFFFAOYSA-N	3-[(1-nitroacridin-9-yl)amino]propanoic acid
DRG00121	Naproxen	230.26	C14H14O3	46.5	277	3.3	17	1	3	3	"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1"	C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	CMWTZPSULFXXJA-VIFPVBQESA-N	(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
DRG00122	Vinblastine	811	C46H58N4O9	154	1700	3.7	59	3	12	10	"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1"	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	JXLYSJRDGCGARV-XQKSVPLYSA-N	"methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
DRG00123	2-Nitro-1H-imidazole-1-acetic acid	171.11	C5H5N3O4	101	201	-0.4	12	1	5	2	"InChI=1S/C5H5N3O4/c9-4(10)3-7-2-1-6-5(7)8(11)12/h1-2H,3H2,(H,9,10)"	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)O	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)O	TYDGDUVFDYKZMY-UHFFFAOYSA-N	2-(2-nitroimidazol-1-yl)acetic acid
DRG00124	4-[[4-Oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene]methyl]benzaldehyde	289.4	C14H11NO2S2	94.8	437	3.1	19	0	4	4	"InChI=1S/C14H11NO2S2/c1-2-7-15-13(17)12(19-14(15)18)8-10-3-5-11(9-16)6-4-10/h2-6,8-9H,1,7H2"	C=CCN1C(=O)C(=CC2=CC=C(C=C2)C=O)SC1=S	C=CCN1C(=O)C(=CC2=CC=C(C=C2)C=O)SC1=S	YYKZHHPAGZSXRI-UHFFFAOYSA-N	"4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde"
DRG00125	2-Amino-5-methylthiazole (MTZ-C2)	114.17	C4H6N2S	67.2	66.7	1	7	1	3	0	"InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)"	CC1=CN=C(S1)N	CC1=CN=C(S1)N	GUABFMPMKJGSBQ-UHFFFAOYSA-N	"5-methyl-1,3-thiazol-2-amine"
DRG00126	Purvalanol B (PVB)	432.9	C20H25ClN6O3	125	583	3.8	30	4	8	8	"InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1"	CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl	CC(C)C(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl	ZKDXRFMOHZVXSG-HNNXBMFYSA-N	2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
DRG00127	5-Bromothiazole (BTZ-C2)	164.03	C3H2BrNS	41.1	50.1	2	6	0	2	0	InChI=1S/C3H2BrNS/c4-3-1-5-2-6-3/h1-2H	C1=C(SC=N1)Br	C1=C(SC=N1)Br	DWUPYMSVAPQXMS-UHFFFAOYSA-N	"5-bromo-1,3-thiazole"
DRG00128	3-Maleimidopropionic acid	169.13	C7H7NO4	74.7	251	0	12	1	4	3	"InChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12)"	C1=CC(=O)N(C1=O)CCC(=O)O	C1=CC(=O)N(C1=O)CCC(=O)O	IUTPJBLLJJNPAJ-UHFFFAOYSA-N	"3-(2,5-dioxopyrrol-1-yl)propanoic acid"
DRG00129	6-Maleimidocaproic acid derivative linker	211.21	C10H13NO4	74.7	291	1.1	15	1	4	6	"InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)"	C1=CC(=O)N(C1=O)CCCCCC(=O)O	C1=CC(=O)N(C1=O)CCCCCC(=O)O	WOJKKJKETHYEAC-UHFFFAOYSA-N	"6-(2,5-dioxopyrrol-1-yl)hexanoic acid"
DRG00130	"Coumarine, 7-Methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid"	220.18	C11H8O5	72.8	346	2.2	16	1	5	2	"InChI=1S/C11H8O5/c1-15-7-3-2-6-4-8(10(12)13)11(14)16-9(6)5-7/h2-5H,1H3,(H,12,13)"	COC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)O	COC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)O	VEEGNDSSWAOLFN-UHFFFAOYSA-N	7-methoxy-2-oxochromene-3-carboxylic acid
DRG00131	Nerol	154.25	C10H18O	20.2	150	2.9	11	1	1	4	"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-"	CC(=CCC/C(=C\CO)/C)C	CC(=CCCC(=CCO)C)C	GLZPCOQZEFWAFX-YFHOEESVSA-N	"(2Z)-3,7-dimethylocta-2,6-dien-1-ol"
DRG00132	4-(2-Benzothiazolylamino)-4-oxobutanoic acid (BenzoTZ-C2)	250.28	C11H10N2O3S	108	311	1.3	17	2	5	4	"InChI=1S/C11H10N2O3S/c14-9(5-6-10(15)16)13-11-12-7-3-1-2-4-8(7)17-11/h1-4H,5-6H2,(H,15,16)(H,12,13,14)"	C1=CC=C2C(=C1)N=C(S2)NC(=O)CCC(=O)O	C1=CC=C2C(=C1)N=C(S2)NC(=O)CCC(=O)O	WOKXXZWQHBQFEA-UHFFFAOYSA-N	"4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoic acid"
DRG00133	B-carboline alkaloid	308.3	C18H16N2O3	85.4	458	0.2	23	4	4	2	"InChI=1S/C18H16N2O3/c21-15-8-4-2-6-11(15)16-17-12(9-14(20-16)18(22)23)10-5-1-3-7-13(10)19-17/h1-8,14,16,19-21H,9H2,(H,22,23)/t14-,16+/m0/s1"	C1[C@H](N[C@@H](C2=C1C3=CC=CC=C3N2)C4=CC=CC=C4O)C(=O)O	C1C(NC(C2=C1C3=CC=CC=C3N2)C4=CC=CC=C4O)C(=O)O	OBBYLBAQSYGCOE-GOEBONIOSA-N	"(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid"
DRG00134	"3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole"	220.24	C12H13FN2O	38.1	245	2	16	1	4	1	"InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2"	C1CNCCC1C2=NOC3=C2C=CC(=C3)F	C1CNCCC1C2=NOC3=C2C=CC(=C3)F	MRMGJMGHPJZSAE-UHFFFAOYSA-N	"6-fluoro-3-piperidin-4-yl-1,2-benzoxazole"
DRG00135	"1-(2,3-Dichlorophenyl)piperazine"	231.12	C10H12Cl2N2	15.3	183	2.6	14	1	2	1	"InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2"	C1CN(CCN1)C2=C(C(=CC=C2)Cl)Cl	C1CN(CCN1)C2=C(C(=CC=C2)Cl)Cl	UDQMXYJSNNCRAS-UHFFFAOYSA-N	"1-(2,3-dichlorophenyl)piperazine"
DRG00136	4-[(3-Methyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]benzaldehyde	263.3	C12H9NO2S2	94.8	384	2.4	17	0	4	2	"InChI=1S/C12H9NO2S2/c1-13-11(15)10(17-12(13)16)6-8-2-4-9(7-14)5-3-8/h2-7H,1H3"	CN1C(=O)C(=CC2=CC=C(C=C2)C=O)SC1=S	CN1C(=O)C(=CC2=CC=C(C=C2)C=O)SC1=S	DLDRJVRRHBGGBZ-UHFFFAOYSA-N	"4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde"
DRG00137	"Benzaldehyde, 4-[[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]"	339.4	C18H13NO2S2	94.8	503	3.9	23	0	4	4	"InChI=1S/C18H13NO2S2/c20-12-15-8-6-13(7-9-15)10-16-17(21)19(18(22)23-16)11-14-4-2-1-3-5-14/h1-10,12H,11H2"	C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)C=O)SC2=S	C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)C=O)SC2=S	VFFSLHRMNXJEBM-UHFFFAOYSA-N	"4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde"
DRG00138	"(5Z)-5-[(3,4-Dimethoxyphenyl)methylene]-2-thioxo-4-thiazolidinone"	281.4	C12H11NO3S2	105	384	2.7	18	1	5	3	"InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-"	COC1=C(C=C(C=C1)/C=C\2/C(=O)NC(=S)S2)OC	COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)OC	XVAIHVYMCLRIOV-POHAHGRESA-N	"(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one"
DRG00139	4-[(Z)-[4-Oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]benzoic acid	355.4	C18H13NO3S2	115	547	4	24	1	5	4	"InChI=1S/C18H13NO3S2/c20-16-15(10-12-6-8-14(9-7-12)17(21)22)24-18(23)19(16)11-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)"	C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S	C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S	LAVHHMWKUVBWIF-UHFFFAOYSA-N	"4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00140	"Benzaldehyde, 4-[(4-oxo-3-phenyl-2-thioxo-5-thiazolidinylidene)methyl]"	325.4	C17H11NO2S2	94.8	489	4	22	0	4	3	InChI=1S/C17H11NO2S2/c19-11-13-8-6-12(7-9-13)10-15-16(20)18(17(21)22-15)14-4-2-1-3-5-14/h1-11H	C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)C=O)SC2=S	C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)C=O)SC2=S	QKAPYFWWPXZVLS-UHFFFAOYSA-N	"4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde"
DRG00141	Beta-carboline derivative	316.35	C17H20N2O4	82.6	488	2.4	23	2	4	3	"InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m0/s1"	CC(C)(C)OC(=O)N1CC2=C(C[C@H]1C(=O)O)C3=CC=CC=C3N2	CC(C)(C)OC(=O)N1CC2=C(CC1C(=O)O)C3=CC=CC=C3N2	FHEPEWKHTOVVAT-AWEZNQCLSA-N	"(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid"
DRG00142	3-[(Z)-(4-Oxo-2-thioxo-5-thiazolidinylidene)methyl]benzoic acid	265.3	C11H7NO3S2	124	406	2.3	17	2	5	2	"InChI=1S/C11H7NO3S2/c13-9-8(17-11(16)12-9)5-6-2-1-3-7(4-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5-"	C1=CC(=CC(=C1)C(=O)O)/C=C\2/C(=O)NC(=S)S2	C1=CC(=CC(=C1)C(=O)O)C=C2C(=O)NC(=S)S2	VIHXLEUMFMCVJP-YVMONPNESA-N	"3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00143	"Benzoic acid, 4-[(Z)-[4-oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene]methyl]"	305.4	C14H11NO3S2	115	479	3.1	20	1	5	4	"InChI=1S/C14H11NO3S2/c1-2-7-15-12(16)11(20-14(15)19)8-9-3-5-10(6-4-9)13(17)18/h2-6,8H,1,7H2,(H,17,18)/b11-8-"	C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)C(=O)O)/SC1=S	C=CCN1C(=O)C(=CC2=CC=C(C=C2)C(=O)O)SC1=S	LOJZMWZBNYOZJW-FLIBITNWSA-N	"4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00144	"Benzaldehyde, 4-[(Z)-(3-ethyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]"	277.4	C13H11NO2S2	94.8	398	2.8	18	0	4	3	"InChI=1S/C13H11NO2S2/c1-2-14-12(16)11(18-13(14)17)7-9-3-5-10(8-15)6-4-9/h3-8H,2H2,1H3/b11-7-"	CCN1C(=O)/C(=C/C2=CC=C(C=C2)C=O)/SC1=S	CCN1C(=O)C(=CC2=CC=C(C=C2)C=O)SC1=S	YBNKADUMLCYNBY-XFFZJAGNSA-N	"4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde"
DRG00145	Vitamin E (alpha-tocopherol)	430.7	C29H50O2	29.5	503	10.7	31	1	2	12	"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1"	CC1=C(C2=C(CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C	CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C	GVJHHUAWPYXKBD-SYZUXVNWSA-N	"(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol"
DRG00146	"Benzoic acid, 4-[(Z)-[4-oxo-3-(phenylmethyl)-2-thioxo-5-thiazolidinylidene]methyl]"	355.4	C18H13NO3S2	115	547	4	24	1	5	4	"InChI=1S/C18H13NO3S2/c20-16-15(10-12-6-8-14(9-7-12)17(21)22)24-18(23)19(16)11-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)/b15-10-"	C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S	C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S	LAVHHMWKUVBWIF-GDNBJRDFSA-N	"4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00147	"4-[(Z)-(3-Ethyl-2,4-dioxo-5-thiazolidinylidene)methyl]benzoic acid"	277.3	C13H11NO4S	100	438	2.3	19	1	5	3	"InChI=1S/C13H11NO4S/c1-2-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17/h3-7H,2H2,1H3,(H,16,17)/b10-7-"	CCN1C(=O)/C(=C/C2=CC=C(C=C2)C(=O)O)/SC1=O	CCN1C(=O)C(=CC2=CC=C(C=C2)C(=O)O)SC1=O	ANUYWVFFVSCKFX-YFHOEESVSA-N	"4-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00148	"Benzoic acid, 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	355.4	C18H13NO3S2	115	559	4.4	24	1	5	3	"InChI=1S/C18H13NO3S2/c1-11-2-8-14(9-3-11)19-16(20)15(24-18(19)23)10-12-4-6-13(7-5-12)17(21)22/h2-10H,1H3,(H,21,22)/b15-10-"	CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S	CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S	YLLKOPCMUDRCDQ-GDNBJRDFSA-N	"4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid"
DRG00149	Quinine	324.4	C20H24N2O2	45.6	457	2.9	24	1	4	4	"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1"	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	LOUPRKONTZGTKE-WZBLMQSHSA-N	"(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol"
DRG00150	"Pplatinum-(SP-4-2)-(1,2-Ethanediamine-κN1,κN2)[propanedioato(2-)-κO1,κO3]"	357.23	C5H10N2O4Pt	132	78.1	.	12	2	6	1	"InChI=1S/C3H4O4.C2H8N2.Pt/c4-2(5)1-3(6)7;3-1-2-4;/h1H2,(H,4,5)(H,6,7);1-4H2;/q;;+2/p-2"	C(CN)N.C(C(=O)[O-])C(=O)[O-].[Pt+2]	C(CN)N.C(C(=O)[O-])C(=O)[O-].[Pt+2]	JXDQXTJOVCSFJY-UHFFFAOYSA-L	"ethane-1,2-diamine;platinum(2+);propanedioate"
DRG00151	N-[2-[(4-hydroxyphenyl)amino]-3-pyridinyl]-4-methoxy-Benzenesulfonamide	371.4	C18H17N3O4S	109	523	2.8	26	3	7	6	"InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)"	COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O	COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O	URCVCIZFVQDVPM-UHFFFAOYSA-N	N-[2-(4-hydroxyanilino)pyridin-3-yl]-4-methoxybenzenesulfonamide
DRG00152	Coumarine derivative	200.19	C12H8O3	35.5	323	2	15	0	3	2	"InChI=1S/C12H8O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h1,3-6,8H,7H2"	C#CCOC1=CC2=C(C=C1)C=CC(=O)O2	C#CCOC1=CC2=C(C=C1)C=CC(=O)O2	IEHFVZKMAOKFTR-UHFFFAOYSA-N	7-prop-2-ynoxychromen-2-one
DRG00153	Acridone-4-carboxylic acid (4-carboxyacridone) derivative	239.23	C14H9NO3	66.4	368	2.5	18	2	4	1	"InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18)"	C1=CC=C2C(=C1)C(=O)C3=C(N2)C(=CC=C3)C(=O)O	C1=CC=C2C(=C1)C(=O)C3=C(N2)C(=CC=C3)C(=O)O	BATAOFZEDHPRTM-UHFFFAOYSA-N	9-oxo-10H-acridine-4-carboxylic acid
DRG00154	6-Heptynoic acid	126.15	C7H10O2	37.3	129	1.2	9	1	2	4	"InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)"	C#CCCCCC(=O)O	C#CCCCCC(=O)O	OFCPMJGTZUVUSM-UHFFFAOYSA-N	hept-6-ynoic acid
DRG00155	"Benzaldehyde, 4-[(3-cyclopentyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]"	317.4	C16H15NO2S2	94.8	475	3.7	21	0	4	3	"InChI=1S/C16H15NO2S2/c18-10-12-7-5-11(6-8-12)9-14-15(19)17(16(20)21-14)13-3-1-2-4-13/h5-10,13H,1-4H2"	C1CCC(C1)N2C(=O)C(=CC3=CC=C(C=C3)C=O)SC2=S	C1CCC(C1)N2C(=O)C(=CC3=CC=C(C=C3)C=O)SC2=S	ZZWBJBIXVOIEHQ-UHFFFAOYSA-N	"4-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde"
DRG00156	"Benzaldehyde, 4-[(3-cyclohexyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]"	331.5	C17H17NO2S2	94.8	489	4.3	22	0	4	3	"InChI=1S/C17H17NO2S2/c19-11-13-8-6-12(7-9-13)10-15-16(20)18(17(21)22-15)14-4-2-1-3-5-14/h6-11,14H,1-5H2"	C1CCC(CC1)N2C(=O)C(=CC3=CC=C(C=C3)C=O)SC2=S	C1CCC(CC1)N2C(=O)C(=CC3=CC=C(C=C3)C=O)SC2=S	FDORLFVMGRVENT-UHFFFAOYSA-N	"4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde"
DRG00157	"Benzaldehyde, 4-[[3-(4-chlorophenyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	359.9	C17H10ClNO2S2	94.8	521	4.6	23	0	4	3	InChI=1S/C17H10ClNO2S2/c18-13-5-7-14(8-6-13)19-16(21)15(23-17(19)22)9-11-1-3-12(10-20)4-2-11/h1-10H	C1=CC(=CC=C1C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)Cl)C=O	C1=CC(=CC=C1C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)Cl)C=O	YSYMHLFUPDAMPO-UHFFFAOYSA-N	"4-[[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde"
DRG00158	"Coumarone derivative TB5, antitubercular drug"	436.5	C25H28N2O5	82.5	688	2.8	32	2	7	7	"InChI=1S/C25H28N2O5/c1-31-22-7-3-2-5-18(22)6-4-8-23-24(30)19-9-10-21(29)20(25(19)32-23)17-27-13-11-26(12-14-27)15-16-28/h2-10,28-29H,11-17H2,1H3"	COC1=CC=CC=C1C=CC=C2C(=O)C3=C(O2)C(=C(C=C3)O)CN4CCN(CC4)CCO	COC1=CC=CC=C1C=CC=C2C(=O)C3=C(O2)C(=C(C=C3)O)CN4CCN(CC4)CCO	DGBDTVNISBOCDB-UHFFFAOYSA-N	6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
DRG00159	"4-[(Z)-(2,4-Dioxo-5-thiazolidinylidene)methyl]benzoic acid"	249.24	C11H7NO4S	109	396	1.7	17	2	5	2	"InChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)"	C1=CC(=CC=C1C=C2C(=O)NC(=O)S2)C(=O)O	C1=CC(=CC=C1C=C2C(=O)NC(=O)S2)C(=O)O	LXRKDEAFRQCTBN-UHFFFAOYSA-N	"4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00160	Vitamin D3 (calcitriol)	384.6	C27H44O	20.2	610	7.9	28	1	1	6	"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1"	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QYSXJUFSXHHAJI-YRZJJWOYSA-N	"(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol"
DRG00161	Geranylgeraniol	290.5	C20H34O	20.2	390	6.6	21	1	1	10	"InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+"	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C	CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C	OJISWRZIEWCUBN-QIRCYJPOSA-N	"(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol"
DRG00162	Curcumin	368.4	C21H20O6	96.2	567	4	27	3	6	7	"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-"	COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O	COC1=C(C=CC(=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O)O	ZIUSSTSXXLLKKK-KOBPDPAPSA-N	"(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one"
DRG00163	Natamycin	665.7	C33H47NO13	231	1220	-1.3	47	7	14	3	"InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1"	C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-FFPOYIOWSA-N	"(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid"
DRG00164	Combretastatin A4	316.3	C18H20O5	57.2	358	3.7	23	1	5	6	"InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-"	COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)O	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O	HVXBOLULGPECHP-WAYWQWQTSA-N	"2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol"
DRG00165	"Benzaldehyde, 4-[(Z)-(4-oxo-2-thioxo-5-thiazolidinylidene)methyl]"	249.3	C11H7NO2S2	104	357	2.3	16	1	4	2	"InChI=1S/C11H7NO2S2/c13-6-8-3-1-7(2-4-8)5-9-10(14)12-11(15)16-9/h1-6H,(H,12,14,15)/b9-5-"	C1=CC(=CC=C1/C=C\2/C(=O)NC(=S)S2)C=O	C1=CC(=CC=C1C=C2C(=O)NC(=S)S2)C=O	QSCTZTIMXSIZQE-UITAMQMPSA-N	"4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde"
DRG00166	"Benzoic acid, 4-[(Z)-(3-cyclohexyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]"	347.5	C17H17NO3S2	115	532	4.3	23	1	5	3	"InChI=1S/C17H17NO3S2/c19-15-14(10-11-6-8-12(9-7-11)16(20)21)23-17(22)18(15)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,20,21)/b14-10-"	C1CCC(CC1)N2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S	C1CCC(CC1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S	KRLGXYAMKMASQG-UVTDQMKNSA-N	"4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00167	"Benzoic acid, 4-[(Z)-(3-cyclopentyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]"	333.4	C16H15NO3S2	115	518	3.8	22	1	5	3	"InChI=1S/C16H15NO3S2/c18-14-13(9-10-5-7-11(8-6-10)15(19)20)22-16(21)17(14)12-3-1-2-4-12/h5-9,12H,1-4H2,(H,19,20)/b13-9-"	C1CCC(C1)N2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S	C1CCC(C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S	CZGILXWXSLJKPR-LCYFTJDESA-N	"4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00168	Diacetone-D-glucose	260.279	C12H20O6	66.4	342	0	18	1	6	1	"InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1"	CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O)C	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-JDDHQFAOSA-N	"(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol"
DRG00169	Maleimide derivative of daunorubicin	742.7	C38H34N2O14	247	1550	2.3	54	6	14	8	"InChI=1S/C38H34N2O14/c1-16-32(45)21(39-37(50)17-5-3-6-18(11-17)40-25(43)9-10-26(40)44)12-27(53-16)54-23-14-38(51,24(42)15-41)13-20-29(23)36(49)31-30(34(20)47)33(46)19-7-4-8-22(52-2)28(19)35(31)48/h3-11,16,21,23,27,32,41,45,47,49,51H,12-15H2,1-2H3,(H,39,50)/t16-,21-,23-,27-,32+,38-/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)CO)O)NC(=O)C6=CC(=CC=C6)N7C(=O)C=CC7=O)O	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C6=CC(=CC=C6)N7C(=O)C=CC7=O)O	LUKGARBNUIVMFY-BYRBFUKFSA-N	"3-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]benzamide"
DRG00170	Porphyrin derivative	706.8	C45H36N7O2+3	106	1170	7.1	54	3	4	5	"InChI=1S/C45H33N7O2/c1-50-22-16-29(17-23-50)42-35-10-8-33(46-35)41(28-4-6-32(7-5-28)45(53)54)34-9-11-36(47-34)43(30-18-24-51(2)25-19-30)38-13-15-40(49-38)44(39-14-12-37(42)48-39)31-20-26-52(3)27-21-31/h4-27H,1-3H3/p+3"	C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=C(C=C9)C(=O)O)N3	C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C9=CC=C(C=C9)C(=O)O)N3	RGICONOJZXCLDW-UHFFFAOYSA-Q	"4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid"
DRG00171	"L-Ornithine, N5-[[[(2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]"	648.8	C34H40N4O7S	178	1210	5.1	46	4	8	12	"InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m0/s1"	CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N)C	CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N)C	HNICLNKVURBTKV-NDEPHWFRSA-N	"(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid"
DRG00172	N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1-(triphenylmethyl)-L-histidine	619.7	C40H33N3O4	93.4	967	7.5	47	2	5	11	"InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1"	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C[C@@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)CC(C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57	XXMYDXUIZKNHDT-QNGWXLTQSA-N	(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
DRG00173	N-Methyl-N-phenylethenesulfonamide	197.26	C9H11NO2S	45.8	260	1.5	13	0	3	3	"InChI=1S/C9H11NO2S/c1-3-13(11,12)10(2)9-7-5-4-6-8-9/h3-8H,1H2,2H3"	CN(C1=CC=CC=C1)S(=O)(=O)C=C	CN(C1=CC=CC=C1)S(=O)(=O)C=C	VTBGFVLBVSHRCB-UHFFFAOYSA-N	N-methyl-N-phenylethenesulfonamide
DRG00174	"2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonamide"	269.36	C13H19NO3S	77.8	426	2.2	18	1	4	1	"InChI=1S/C13H19NO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3,(H2,14,15,16)"	CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)N)C	CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)N)C	GFKBZBDWCHNYFR-UHFFFAOYSA-N	"2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide"
DRG00175	DOTA tri(tert-butyl) ester	572.7	C28H52N4O8	129	799	0.2	40	1	12	14	"InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)"	CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O	CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O	RVUXZXMKYMSWOM-UHFFFAOYSA-N	"2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid"
DRG00176	C-5-modified neomycin B analog	1215.3	C53H94N6O25	427	2210	0.9	84	13	25	27	"InChI=1S/C53H94N6O25/c1-48(2,3)79-42(67)54-20-25-31(62)33(64)28(58-46(71)83-52(13,14)15)39(73-25)76-36-24(57-45(70)82-51(10,11)12)19-23(56-44(69)81-50(7,8)9)30(61)38(36)78-41-35(66)37(27(22-60)75-41)77-40-29(59-47(72)84-53(16,17)18)34(65)32(63)26(74-40)21-55-43(68)80-49(4,5)6/h23-41,60-66H,19-22H2,1-18H3,(H,54,67)(H,55,68)(H,56,69)(H,57,70)(H,58,71)(H,59,72)/t23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+/m1/s1"	CC(C)(C)OC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CNC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)O	CC(C)(C)OC(=O)NCC1C(C(C(C(O1)OC2C(CC(C(C2OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CNC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)O	NADSNEJWZKDSFQ-VSOBSSQXSA-N	"tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate"
DRG00177	NSC 125620	285.3	C12H19N3O5	60.5	448	1.6	20	0	7	2	"InChI=1S/C12H19N3O5/c1-11(2)17-7-6(5-14-15-13)16-10-9(8(7)18-11)19-12(3,4)20-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1"	CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CN=[N+]=[N-])C	CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)CN=[N+]=[N-])C	KIBLVBPHQCVUFG-SOYHJAILSA-N	"(1S,2R,6R,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane"
DRG00178	Glycyrrhetinic acid dye	584.8	C35H52O7	107	1220	6.8	42	1	7	7	"InChI=1S/C35H52O7/c1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)42-27(39)10-9-26(37)38)23(36)19-21-22-20-32(4,29(40)41-8)16-15-31(22,3)17-18-34(21,35)6/h19,22,24-25,28H,9-18,20H2,1-8H3,(H,37,38)/t22-,24-,25-,28+,31+,32-,33-,34+,35+/m0/s1"	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)OC	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C	OJLLSBNNLNUCKE-BMJPTYCDSA-N	"4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobutanoic acid"
DRG00179	Alpha-trifluoromethyl-alpha-hydroxy acid	196.12	C7H7F3O3	46.5	249	1	13	1	6	3	"InChI=1S/C7H7F3O3/c1-3-4-6(12,5(11)13-2)7(8,9)10/h1,12H,4H2,2H3"	COC(=O)C(CC#C)(C(F)(F)F)O	COC(=O)C(CC#C)(C(F)(F)F)O	LVSGOCLHIDWNST-UHFFFAOYSA-N	methyl 2-hydroxy-2-(trifluoromethyl)pent-4-ynoate
DRG00180	"4-amino-1-[3,5-bis-O-[(1,1-dimethylethyl)dimethylsilyl]-β-D-arabinofuranosyl]-2(1H)-Pyrimidinone"	471.7	C21H41N3O5Si2	107	740	.	31	2	5	8	"InChI=1S/C21H41N3O5Si2/c1-20(2,3)30(7,8)27-13-14-17(29-31(9,10)21(4,5)6)16(25)18(28-14)24-12-11-15(22)23-19(24)26/h11-12,14,16-18,25H,13H2,1-10H3,(H2,22,23,26)/t14-,16+,17-,18-/m1/s1"	CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O[Si](C)(C)C(C)(C)C	CC(C)(C)[Si](C)(C)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O[Si](C)(C)C(C)(C)C	VBKDSPSIBRCRPK-BZZMCLGOSA-N	"4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]pyrimidin-2-one"
DRG00181	(R)-5-oxo-2-pyrrolidinecarboxamide	128.13	C5H8N2O2	72.2	155	-1.4	9	2	2	1	"InChI=1S/C5H8N2O2/c6-5(9)3-1-2-4(8)7-3/h3H,1-2H2,(H2,6,9)(H,7,8)/t3-/m1/s1"	C1CC(=O)N[C@H]1C(=O)N	C1CC(=O)NC1C(=O)N	WGOIHPRRFBCVBZ-GSVOUGTGSA-N	(2R)-5-oxopyrrolidine-2-carboxamide
DRG00182	"4-(Chlorocarbonyl)-1,2-benzenedicarboxylic acid"	228.58	C9H5ClO5	91.7	301	1.2	15	2	5	3	"InChI=1S/C9H5ClO5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,12,13)(H,14,15)"	C1=CC(=C(C=C1C(=O)Cl)C(=O)O)C(=O)O	C1=CC(=C(C=C1C(=O)Cl)C(=O)O)C(=O)O	ZMMLGGRFOFITBV-UHFFFAOYSA-N	4-carbonochloridoylphthalic acid
DRG00183	Fmoc-protected doxorubicine	765.8	C42H39NO13	218	1470	5	56	6	13	9	"InChI=1S/C42H39NO13/c1-19-36(46)27(43-41(51)54-18-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26)14-31(55-19)56-29-16-42(52,30(45)17-44)15-25-33(29)40(50)35-34(38(25)48)37(47)24-12-7-13-28(53-2)32(24)39(35)49/h3-13,19,26-27,29,31,36,44,46,48,50,52H,14-18H2,1-2H3,(H,43,51)/t19-,27-,29-,31-,36+,42-/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)CO)O)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68)O	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68)O	RDYXRPGVNWOQLW-ZJZRNQTCSA-N	"9H-fluoren-9-ylmethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate"
DRG00184	Deacetylvinblastine	768.9	C44H56N4O8	148	1580	3.7	56	4	11	8	"InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1"	CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O	NDMPLJNOPCLANR-XQLDGQACSA-N	"methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
DRG00185	"1,7-Dioxa-2-thiaspiro[4.4]nonane, 2(1H)-pyrimidinone deriv."	588.9	C24H44N4O7SSi2	164	1180	.	38	2	8	8	"InChI=1S/C24H44N4O7SSi2/c1-15-12-28(21(29)27-19(15)26)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H2,26,27,29)/t17-,18+,20-,24-/m1/s1"	CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C	CC1=CN(C(=O)N=C1N)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C	WXVQHOFJJQTAAY-DSPLJNTKSA-N	"4-amino-1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidin-2-one"
DRG00186	2-[2-(2-Azidoethoxy)ethoxy]acetic acid	189.17	C6H11N3O4	70.1	190	0.4	13	1	6	8	"InChI=1S/C6H11N3O4/c7-9-8-1-2-12-3-4-13-5-6(10)11/h1-5H2,(H,10,11)"	C(COCCOCC(=O)O)N=[N+]=[N-]	C(COCCOCC(=O)O)N=[N+]=[N-]	OCIIYNXOTJRSHW-UHFFFAOYSA-N	2-[2-(2-azidoethoxy)ethoxy]acetic acid
DRG00187	"3-amino-(3β,5β)-Cholan-24-oic aci methyl ester"	389.6	C25H43NO2	52.3	591	6.3	28	1	3	5	"InChI=1S/C25H43NO2/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22H,5-15,26H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1"	C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)N)C)C	CC(CCC(=O)OC)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N)C)C	WQMNXHOWINIDRC-ARCWCCGYSA-N	"methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate"
DRG00188	2-chloro-1-(N-methylcarbamate)-benzenemethanol	199.63	C9H10ClNO2	38.3	175	2.1	13	1	2	3	"InChI=1S/C9H10ClNO2/c1-11-9(12)13-6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H,11,12)"	CNC(=O)OCC1=CC=CC=C1Cl	CNC(=O)OCC1=CC=CC=C1Cl	UZAKQZDRWIGLFE-UHFFFAOYSA-N	(2-chlorophenyl)methyl N-methylcarbamate
DRG00189	N-(4-Acetylphenyl)-5-bromo-2-hydroxybenzamide	334.16	C15H12BrNO3	66.4	366	3.6	20	2	3	3	"InChI=1S/C15H12BrNO3/c1-9(18)10-2-5-12(6-3-10)17-15(20)13-8-11(16)4-7-14(13)19/h2-8,19H,1H3,(H,17,20)"	CC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)Br)O	CC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)Br)O	XUMWKBBLDOTKDT-UHFFFAOYSA-N	N-(4-acetylphenyl)-5-bromo-2-hydroxybenzamide
DRG00190	Fluorescent xanthylium dye	759.9	C35H47N6O9S2+	175	1520	3	52	2	13	21	"InChI=1S/C35H46N6O9S2/c1-5-40(6-2)26-9-12-29-32(23-26)50-33-24-27(41(7-3)8-4)10-13-30(33)35(29)31-14-11-28(25-34(31)52(44,45)46)51(42,43)38-16-18-48-20-22-49-21-19-47-17-15-37-39-36/h9-14,23-25,38H,5-8,15-22H2,1-4H3/p+1"	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])S(=O)(=O)O	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])S(=O)(=O)O	GAJDAIYRYKEVID-UHFFFAOYSA-O	[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
DRG00191	"Benzoic acid, 4-[(Z)-[3-(2-hydroxyethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	309.4	C13H11NO4S2	135	455	1.8	20	2	6	4	"InChI=1S/C13H11NO4S2/c15-6-5-14-11(16)10(20-13(14)19)7-8-1-3-9(4-2-8)12(17)18/h1-4,7,15H,5-6H2,(H,17,18)/b10-7-"	C1=CC(=CC=C1/C=C\2/C(=O)N(C(=S)S2)CCO)C(=O)O	C1=CC(=CC=C1C=C2C(=O)N(C(=S)S2)CCO)C(=O)O	PJLIQSCUVXKDCP-YFHOEESVSA-N	"4-[(Z)-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid"
DRG00192	5-Bromo-2-thiazolecarboxylic acid (BTZCA)	208.04	C4H2BrNO2S	78.4	132	1.8	9	1	4	1	"InChI=1S/C4H2BrNO2S/c5-2-1-6-3(9-2)4(7)8/h1H,(H,7,8)"	C1=C(SC(=N1)C(=O)O)Br	C1=C(SC(=N1)C(=O)O)Br	BQRYPTVDLJGHAU-UHFFFAOYSA-N	"5-bromo-1,3-thiazole-2-carboxylic acid"
DRG00193	"3-(2-propyn-1-yloxy)-, S-[(2,4,6-trimethoxyphenyl)methyl] benzenecarbothioic acid ester"	372.4	C20H20O5S	79.3	474	3.8	26	0	6	9	"InChI=1S/C20H20O5S/c1-5-9-25-15-8-6-7-14(10-15)20(21)26-13-17-18(23-3)11-16(22-2)12-19(17)24-4/h1,6-8,10-12H,9,13H2,2-4H3"	COC1=CC(=C(C(=C1)OC)CSC(=O)C2=CC(=CC=C2)OCC#C)OC	COC1=CC(=C(C(=C1)OC)CSC(=O)C2=CC(=CC=C2)OCC#C)OC	JQGHHKUONSRMAC-UHFFFAOYSA-N	"S-[(2,4,6-trimethoxyphenyl)methyl] 3-prop-2-ynoxybenzenecarbothioate"
DRG00194	"3,5-bis(2-propyn-1-yloxy)-, S-[(2,4,6-trimethoxyphenyl)methyl] benzenecarbothioic acid ester"	426.5	C23H22O6S	88.5	592	3.9	30	0	7	11	"InChI=1S/C23H22O6S/c1-6-8-28-18-10-16(11-19(12-18)29-9-7-2)23(24)30-15-20-21(26-4)13-17(25-3)14-22(20)27-5/h1-2,10-14H,8-9,15H2,3-5H3"	COC1=CC(=C(C(=C1)OC)CSC(=O)C2=CC(=CC(=C2)OCC#C)OCC#C)OC	COC1=CC(=C(C(=C1)OC)CSC(=O)C2=CC(=CC(=C2)OCC#C)OCC#C)OC	RBBXDZYNAHFJRT-UHFFFAOYSA-N	"S-[(2,4,6-trimethoxyphenyl)methyl] 3,5-bis(prop-2-ynoxy)benzenecarbothioate"
DRG00195	"DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative"	704.9	C30H56N8O9S	178	1180	2.9	48	1	15	18	"InChI=1S/C30H56N8O9S/c1-28(2,3)45-25(40)21-36-13-11-35(20-24(39)32-10-19-48(43,44)34-33-31)12-14-37(22-26(41)46-29(4,5)6)16-18-38(17-15-36)23-27(42)47-30(7,8)9/h10-23H2,1-9H3,(H,32,39)"	CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCS(=O)(=O)N=[N+]=[N-]	CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCS(=O)(=O)N=[N+]=[N-]	GUXOKAQEJPBPAL-UHFFFAOYSA-N	"tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate"
DRG00196	"4-[(Z)-[2,4-Dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]benzoic acid"	339.4	C18H13NO4S	100	545	3.4	24	1	5	4	"InChI=1S/C18H13NO4S/c20-16-15(10-12-6-8-14(9-7-12)17(21)22)24-18(23)19(16)11-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,22)/b15-10-"	C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=O	C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=O	WSRUQMCLQKYEFS-GDNBJRDFSA-N	"4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00197	Alkyne-functionalized cysteine protease inhibitor L1	390.4	C22H22N4O3	85.7	648	3.3	29	1	5	8	"InChI=1S/C22H22N4O3/c1-4-14-29-19-12-10-18(11-13-19)21(27)24-20(15-17-8-6-5-7-9-17)22(28)26(3)25(2)16-23/h1,5-13,20H,14-15H2,2-3H3,(H,24,27)/t20-/m0/s1"	CN(C#N)N(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)OCC#C	CN(C#N)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)OCC#C	HXHIMIGTMKFOMJ-FQEVSTJZSA-N	N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-2-ynoxybenzamide
DRG00198	N-methyl-4-(2-propyn-1-yloxy)-benzenamine	161.2	C10H11NO	21.3	162	2	12	1	2	3	"InChI=1S/C10H11NO/c1-3-8-12-10-6-4-9(11-2)5-7-10/h1,4-7,11H,8H2,2H3"	CNC1=CC=C(C=C1)OCC#C	CNC1=CC=C(C=C1)OCC#C	OCDDSDVCUYZTCB-UHFFFAOYSA-N	N-methyl-4-prop-2-ynoxyaniline
DRG00199	"9-[3,5-Bis-O-[(1,1-dimethylethyl)dimethylsilyl]-β-D-arabinofuranosyl]-9H-purin-6-amine"	495.8	C22H41N5O4Si2	118	685	.	33	2	8	8	"InChI=1S/C22H41N5O4Si2/c1-21(2,3)32(7,8)29-11-14-17(31-33(9,10)22(4,5)6)16(28)20(30-14)27-13-26-15-18(23)24-12-25-19(15)27/h12-14,16-17,20,28H,11H2,1-10H3,(H2,23,24,25)/t14-,16+,17-,20-/m1/s1"	CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O[Si](C)(C)C(C)(C)C	CC(C)(C)[Si](C)(C)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O[Si](C)(C)C(C)(C)C	YLKVHYZMEPCMDO-XNWPKKHHSA-N	"(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol"
DRG00200	L-Ascorbic acid	176.12	C6H8O6	107	232	-1.6	12	4	6	2	"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2"	C(C(C1C(=C(C(=O)O1)O)O)O)O	C(C(C1C(=C(C(=O)O1)O)O)O)O	CIWBSHSKHKDKBQ-UHFFFAOYSA-N	"2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one"
DRG00201	"2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuransulfonic acid"	270.35	C13H18O4S	72	423	2.4	18	1	4	1	"InChI=1S/C13H18O4S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3,(H,14,15,16)"	CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)O)C	CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)O)C	DJXPWYXYLJCSQV-UHFFFAOYSA-N	"2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonic acid"
DRG00202	2-[2-oxo-2-[[4-[3-oxo-3-(2-oxo-1-azetidinyl)propyl]phenyl]amino]ethoxy] acetic acid	334.32	C16H18N2O6	113	499	-0.2	24	2	6	8	"InChI=1S/C16H18N2O6/c19-13(9-24-10-16(22)23)17-12-4-1-11(2-5-12)3-6-14(20)18-8-7-15(18)21/h1-2,4-5H,3,6-10H2,(H,17,19)(H,22,23)"	C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)NC(=O)COCC(=O)O	C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)NC(=O)COCC(=O)O	UKFWCNWTULOBSF-UHFFFAOYSA-N	2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetic acid
DRG00203	"S,S-propargyloxyproline"	269.29	C13H19NO5	76.1	403	0.9	19	1	5	5	"InChI=1S/C13H19NO5/c1-5-6-18-9-7-10(11(15)16)14(8-9)12(17)19-13(2,3)4/h1,9-10H,6-8H2,2-4H3,(H,15,16)/t9-,10-/m0/s1"	CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)O)OCC#C	CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OCC#C	VWQVJPIPDCZORR-UWVGGRQHSA-N	"(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynoxypyrrolidine-2-carboxylic acid"
DRG00204	Coumarintriazole derivative 6	258.279	C13H14N4O2	43.9	424	3.9	19	0	5	4	"InChI=1S/C13H14N4O2/c1-3-17(4-2)10-6-5-9-7-11(15-16-14)13(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3"	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)N=[N+]=[N-]	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)N=[N+]=[N-]	YXHRHSDKMLARBD-UHFFFAOYSA-N	3-azido-7-(diethylamino)chromen-2-one
DRG00205	"1,4,7-Triazacyclononane-1-glutaric acid-4,7-acetic acid"	375.37	C15H25N3O8	159	499	-8.1	26	4	11	9	"InChI=1S/C15H25N3O8/c19-12(20)2-1-11(15(25)26)18-7-5-16(9-13(21)22)3-4-17(6-8-18)10-14(23)24/h11H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)"	C1CN(CCN(CCN1CC(=O)O)C(CCC(=O)O)C(=O)O)CC(=O)O	C1CN(CCN(CCN1CC(=O)O)C(CCC(=O)O)C(=O)O)CC(=O)O	RLSHPQZZAHLCGV-UHFFFAOYSA-N	"2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanedioic acid"
DRG00206	"6,6-Bis-bromomethyl-[3,3]bipyridine"	342.03	C12H10Br2N2	25.8	191	2.6	16	0	2	3	"InChI=1S/C12H10Br2N2/c13-5-11-3-1-9(7-15-11)10-2-4-12(6-14)16-8-10/h1-4,7-8H,5-6H2"	C1=CC(=NC=C1C2=CN=C(C=C2)CBr)CBr	C1=CC(=NC=C1C2=CN=C(C=C2)CBr)CBr	ADZANUJQKBIQMY-UHFFFAOYSA-N	2-(bromomethyl)-5-[6-(bromomethyl)pyridin-3-yl]pyridine
DRG00207	4-[(Z)-(5-Oxo-1-phenyl-2-thioxo-4-imidazolidinylidene)methyl]benzoic acid	324.4	C17H12N2O3S	102	532	2.9	23	2	4	3	"InChI=1S/C17H12N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)18-17(23)19(15)13-4-2-1-3-5-13/h1-10H,(H,18,23)(H,21,22)/b14-10-"	C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/NC2=S	C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)NC2=S	FVLBKSJLTBIMSA-UVTDQMKNSA-N	4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
DRG00208	"2-(carboxymethoxy)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-benzoic acid"	289.28	C15H15NO5	88.8	390	2.2	21	2	5	5	"InChI=1S/C15H15NO5/c1-9-3-4-10(2)16(9)11-5-6-13(21-8-14(17)18)12(7-11)15(19)20/h3-7H,8H2,1-2H3,(H,17,18)(H,19,20)"	CC1=CC=C(N1C2=CC(=C(C=C2)OCC(=O)O)C(=O)O)C	CC1=CC=C(N1C2=CC(=C(C=C2)OCC(=O)O)C(=O)O)C	PAHLLJSWHFISLS-UHFFFAOYSA-N	"2-(carboxymethoxy)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid"
DRG00209	Neomycin B derivative	1240.4	C53H93N9O24	421	2340	2.5	86	12	26	28	"InChI=1S/C53H93N9O24/c1-48(2,3)81-42(69)55-20-25-31(64)33(66)28(60-46(73)85-52(13,14)15)39(75-25)78-36-24(59-45(72)84-51(10,11)12)19-23(58-44(71)83-50(7,8)9)30(63)38(36)80-41-35(68)37(27(77-41)22-57-62-54)79-40-29(61-47(74)86-53(16,17)18)34(67)32(65)26(76-40)21-56-43(70)82-49(4,5)6/h23-41,63-68H,19-22H2,1-18H3,(H,55,69)(H,56,70)(H,58,71)(H,59,72)(H,60,73)(H,61,74)"	CC(C)(C)OC(=O)NCC1C(C(C(C(O1)OC2C(CC(C(C2OC3C(C(C(O3)CN=[N+]=[N-])OC4C(C(C(C(O4)CNC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)O	CC(C)(C)OC(=O)NCC1C(C(C(C(O1)OC2C(CC(C(C2OC3C(C(C(O3)CN=[N+]=[N-])OC4C(C(C(C(O4)CNC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O)O	VGMVPJYEKHQTFL-UHFFFAOYSA-N	"tert-butyl N-[2-[2-(azidomethyl)-5-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-6-hydroxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate"
DRG00210	3-[(4-Methoxyphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidineacetic acid	311.4	C13H13NO4S2	124	407	1.9	20	1	6	5	"InChI=1S/C13H13NO4S2/c1-18-9-4-2-8(3-5-9)7-14-12(17)10(6-11(15)16)20-13(14)19/h2-5,10H,6-7H2,1H3,(H,15,16)"	COC1=CC=C(C=C1)CN2C(=O)C(SC2=S)CC(=O)O	COC1=CC=C(C=C1)CN2C(=O)C(SC2=S)CC(=O)O	YNEVXFMIDMKPMA-UHFFFAOYSA-N	"2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid"
DRG00211	6-Deoxy-6-thio-α-GalCer	874.4	C50H99NO8S	150	933	16.5	60	7	9	44	"InChI=1S/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(53)51-42(40-58-50-49(57)48(56)47(55)44(41-60)59-50)46(54)43(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52,54-57,60H,3-41H2,1-2H3,(H,51,53)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1"	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CS)O)O)O)C(C(CCCCCCCCCCCCCC)O)O	NTVUVQSMGPPRAN-BYSUZVQFSA-N	"N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide"
DRG00212	Indole compound 6j	500.5	C32H24N2O4	84.5	781	5.9	38	2	4	7	"InChI=1S/C32H24N2O4/c35-31(36)27-5-1-3-21(15-27)19-33-13-11-23-7-9-25(17-29(23)33)26-10-8-24-12-14-34(30(24)18-26)20-22-4-2-6-28(16-22)32(37)38/h1-18H,19-20H2,(H,35,36)(H,37,38)"	C1=CC(=CC(=C1)C(=O)O)CN2C=CC3=C2C=C(C=C3)C4=CC5=C(C=C4)C=CN5CC6=CC(=CC=C6)C(=O)O	C1=CC(=CC(=C1)C(=O)O)CN2C=CC3=C2C=C(C=C3)C4=CC5=C(C=C4)C=CN5CC6=CC(=CC=C6)C(=O)O	UEQWIMPZGIECAK-UHFFFAOYSA-N	3-[[6-[1-[(3-carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
DRG00213	Protein kinase C inhibitor 	450.5	C28H26N4O2	59.3	888	3.2	34	1	3	7	"InChI=1S/C28H26N4O2/c1-4-14-30(2)15-9-16-32-18-22(20-11-6-8-13-24(20)32)26-25(27(33)29-28(26)34)21-17-31(3)23-12-7-5-10-19(21)23/h1,5-8,10-13,17-18H,9,14-16H2,2-3H3,(H,29,33,34)"	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN(C)CC#C	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN(C)CC#C	ACTRMVDFGPACTI-UHFFFAOYSA-N	"3-(1-methylindol-3-yl)-4-[1-[3-[methyl(prop-2-ynyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione"
DRG00214	Porphyrin-derivative	734.8	C46H34N6O4+2	140	1340	7.6	56	4	6	6	"InChI=1S/C46H32N6O4/c1-51-23-19-29(20-24-51)43-37-15-13-35(48-37)41(27-3-7-31(8-4-27)45(53)54)33-11-12-34(47-33)42(28-5-9-32(10-6-28)46(55)56)36-14-16-38(49-36)44(40-18-17-39(43)50-40)30-21-25-52(2)26-22-30/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56)/p+2"	C[N+]1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=C(C=C8)C(=O)O)N4)C9=CC=C(C=C9)C(=O)O	C[N+]1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=C(C=C8)C(=O)O)N4)C9=CC=C(C=C9)C(=O)O	UPFGUJOYKSRDKN-UHFFFAOYSA-P	"4-[20-(4-carboxyphenyl)-10,15-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzoic acid"
DRG00215	Telithromycin (TEL) derivative	709.9	C35H59N5O10	156	1280	4.8	50	1	13	10	"InChI=1S/C35H59N5O10/c1-12-25-35(8)29(40(33(45)50-35)16-14-13-15-37-38-36)21(4)26(41)19(2)18-34(7,46-11)30(22(5)27(42)23(6)31(44)48-25)49-32-28(43)24(39(9)10)17-20(3)47-32/h19-25,28-30,32,43H,12-18H2,1-11H3/t19-,20-,21+,22+,23-,24+,25-,28-,29-,30-,32+,34-,35-/m1/s1"	CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN=[N+]=[N-])C	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN=[N+]=[N-])C	VCDWVMFXMSHMCZ-UGWDLRSTSA-N	"(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-(4-azidobutyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone"
DRG00216	"1,5,9-Triazacyclododecane-1-acetic acid"	229.32	C11H23N3O2	64.599	188	-3.3	16	3	5	2	"InChI=1S/C11H23N3O2/c15-11(16)10-14-8-2-6-12-4-1-5-13-7-3-9-14/h12-13H,1-10H2,(H,15,16)"	C1CNCCCN(CCCNC1)CC(=O)O	C1CNCCCN(CCCNC1)CC(=O)O	WGROWHCEISBIJK-UHFFFAOYSA-N	"2-(1,5,9-triazacyclododec-1-yl)acetic acid"
DRG00217	"Benzoic acid, 4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-5-thiazolidinylidene]methyl]"	369.5	C19H15NO3S2	115	561	4.5	25	1	5	5	"InChI=1S/C19H15NO3S2/c21-17-16(12-14-6-8-15(9-7-14)18(22)23)25-19(24)20(17)11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,23)/b16-12-"	C1=CC=C(C=C1)CCN2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S	C1=CC=C(C=C1)CCN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S	STKNQJMZZNBXDJ-VBKFSLOCSA-N	"4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid"
DRG00218	Oleanolic acid dye	570.8	C35H54O6	89.9	1140	7.8	41	1	6	7	"InChI=1S/C35H54O6/c1-30(2)17-19-35(29(39)40-8)20-18-33(6)22(23(35)21-30)9-10-25-32(5)15-14-26(41-28(38)12-11-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h9,23-26H,10-21H2,1-8H3,(H,36,37)/t23-,24-,25+,26-,32-,33+,34+,35-/m0/s1"	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)OC(=O)CCC(=O)O	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)CCC(=O)O)C)C)C2C1)C)C(=O)OC)C	HLEKBCPISDDKSB-FVWYBJPTSA-N	"4-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-oxobutanoic acid"
DRG00219	"Benzoic acid, 4-[(Z)-(3-methyl-2,4-dioxo-5-thiazolidinylidene)methyl]"	263.27	C12H9NO4S	100	424	1.9	18	1	5	2	"InChI=1S/C12H9NO4S/c1-13-10(14)9(18-12(13)17)6-7-2-4-8(5-3-7)11(15)16/h2-6H,1H3,(H,15,16)/b9-6-"	CN1C(=O)/C(=C/C2=CC=C(C=C2)C(=O)O)/SC1=O	CN1C(=O)C(=CC2=CC=C(C=C2)C(=O)O)SC1=O	FTOBIBJIUWUATG-TWGQIWQCSA-N	"4-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00220	7-Amino-4-(azidomethyl)-2H-1-benzopyran-2-one	216.2	C10H8N4O2	66.7	373	2.1	16	1	5	2	"InChI=1S/C10H8N4O2/c11-7-1-2-8-6(5-13-14-12)3-10(15)16-9(8)4-7/h1-4H,5,11H2"	C1=CC2=C(C=C1N)OC(=O)C=C2CN=[N+]=[N-]	C1=CC2=C(C=C1N)OC(=O)C=C2CN=[N+]=[N-]	WEYLPDMTTOIYFT-UHFFFAOYSA-N	7-amino-4-(azidomethyl)chromen-2-one
DRG00221	Acyclovir	225.2	C8H11N5O3	115	308	-1.9	16	3	5	4	"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)"	C1=NC2=C(N1COCCO)N=C(NC2=O)N	C1=NC2=C(N1COCCO)N=C(NC2=O)N	MKUXAQIIEYXACX-UHFFFAOYSA-N	2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
DRG00222	Pteroic acid	312.28	C14H12N6O3	143	503	-0.3	23	4	7	4	"InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)"	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	JOAQINSXLLMRCV-UHFFFAOYSA-N	4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
DRG00223	"3,4-Dihydro-4-oxo-2-quinazolinebutanoic acid"	232.23	C12H12N2O3	78.8	352	0.5	17	2	4	4	"InChI=1S/C12H12N2O3/c15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10/h1-2,4-5H,3,6-7H2,(H,15,16)(H,13,14,17)"	C1=CC=C2C(=C1)C(=O)NC(=N2)CCCC(=O)O	C1=CC=C2C(=C1)C(=O)NC(=N2)CCCC(=O)O	IWUFDMAFCDCNMQ-UHFFFAOYSA-N	4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
DRG00224	Pemetrexed	427.4	C20H21N5O6	187	748	0.2	31	6	7	9	"InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1"	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O	WBXPDJSOTKVWSJ-ZDUSSCGKSA-N	"(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid"
DRG00225	Rifampicin	822.9	C43H58N4O12	220	1620	4.9	59	6	15	5	"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14-,22-13-,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1"	C[C@H]1/C=C\C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)\C	CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C	JQXXHWHPUNPDRT-BQVAUQFYSA-N	"[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate"
DRG00226	"5-[[2-[2-(dimethylamino)ethyl]-2,3-dihydro-1,3-dioxo-1H-benz[de]isoquinolin-5-yl]amino]-5-oxo-Pentanoic acid"	397.4	C21H23N3O5	107	665	-1.1	29	2	6	8	"InChI=1S/C21H23N3O5/c1-23(2)9-10-24-20(28)15-6-3-5-13-11-14(12-16(19(13)15)21(24)29)22-17(25)7-4-8-18(26)27/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,22,25)(H,26,27)"	CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)CCCC(=O)O	CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)CCCC(=O)O	UZMZEZBGLNNSDW-UHFFFAOYSA-N	"5-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]amino]-5-oxopentanoic acid"
DRG00227	N-(4-Hydroxyphenyl)-N-methylethenesulfonamide	213.26	C9H11NO3S	66	286	1.2	14	1	4	3	"InChI=1S/C9H11NO3S/c1-3-14(12,13)10(2)8-4-6-9(11)7-5-8/h3-7,11H,1H2,2H3"	CN(C1=CC=C(C=C1)O)S(=O)(=O)C=C	CN(C1=CC=C(C=C1)O)S(=O)(=O)C=C	AIGYOEWXEIGETB-UHFFFAOYSA-N	N-(4-hydroxyphenyl)-N-methylethenesulfonamide
DRG00228	Fallypride derivative	378.5	C20H30N2O3S	51.8	449	3.3	26	2	5	10	"InChI=1S/C20H30N2O3S/c1-4-9-22-10-5-8-16(22)14-21-20(23)17-12-15(7-6-11-26)13-18(24-2)19(17)25-3/h4,12-13,16,26H,1,5-11,14H2,2-3H3,(H,21,23)/t16-/m0/s1"	COC1=CC(=CC(=C1OC)C(=O)NC[C@@H]2CCCN2CC=C)CCCS	COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)CCCS	UNCSZWCQNBOOTA-INIZCTEOSA-N	"2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-sulfanylpropyl)benzamide"
DRG00229	"R,S-propargyloxyproline"	269.29	C13H19NO5	76.1	403	0.9	19	1	5	5	"InChI=1S/C13H19NO5/c1-5-6-18-9-7-10(11(15)16)14(8-9)12(17)19-13(2,3)4/h1,9-10H,6-8H2,2-4H3,(H,15,16)/t9-,10+/m1/s1"	CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)OCC#C	CC(C)(C)OC(=O)N1CC(CC1C(=O)O)OCC#C	VWQVJPIPDCZORR-ZJUUUORDSA-N	"(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-ynoxypyrrolidine-2-carboxylic acid"
DRG00230	"Benzoic acid, 4-[(Z)-(3-cyclopropyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]"	305.4	C14H11NO3S2	115	491	3.1	20	1	5	3	"InChI=1S/C14H11NO3S2/c16-12-11(20-14(19)15(12)10-5-6-10)7-8-1-3-9(4-2-8)13(17)18/h1-4,7,10H,5-6H2,(H,17,18)/b11-7-"	C1CC1N2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S	C1CC1N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S	NHUGNTRXTUKFOC-XFFZJAGNSA-N	"4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid"
DRG00231	"Benzoic acid, 3-[(Z)-(3-cyclopentyl-2,4-dioxo-5-thiazolidinylidene)methyl]"	317.366	C16H15NO4S	74.68	317.072179	3.3637	22	1	4	3	"InChI=1S/C16H15NO4S/c18-14-13(9-10-4-3-5-11(8-10)15(19)20)22-16(21)17(14)12-6-1-2-7-12/h3-5,8-9,12H,1-2,6-7H2,(H,19,20)/b13-9-"	O=C(O)c1cccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)c1	O=C(O)c1cccc(C=C2SC(=O)N(C3CCCC3)C2=O)c1	VUBSTINXLXDAGT-LCYFTJDESA-N	.
DRG00232	"3-Thiazolidineacetic acid, α-butyl-5-[(4-carboxyphenyl)methylene]-4-oxo-2-thioxo-, 3-methyl ester, (5Z)"	393.486	C18H19NO5S2	83.91	393.0704647	3.3178	26	1	6	7	"InChI=1S/C18H19NO5S2/c1-3-4-5-13(17(23)24-2)19-15(20)14(26-18(19)25)10-11-6-8-12(9-7-11)16(21)22/h6-10,13H,3-5H2,1-2H3,(H,21,22)/b14-10-"	CCCCC(C(=O)OC)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S	CCCCC(C(=O)OC)N1C(=O)C(=Cc2ccc(C(=O)O)cc2)SC1=S	LFRUCEKEFVYMKA-UVTDQMKNSA-N	.
DRG00233	"Benzoic acid, 4-[(Z)-[4-oxo-3-[(tetrahydro-2-furanyl)methyl]-2-thioxo-5-thiazolidinylidene]methyl]"	349.433	C16H15NO4S2	66.84	349.04425	2.765	23	1	5	4	"InChI=1S/C16H15NO4S2/c18-14-13(8-10-3-5-11(6-4-10)15(19)20)23-16(22)17(14)9-12-2-1-7-21-12/h3-6,8,12H,1-2,7,9H2,(H,19,20)/b13-8-"	O=C(O)c1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1	O=C(O)c1ccc(C=C2SC(=S)N(CC3CCCO3)C2=O)cc1	FNVHUKMRFQLQLA-JYRVWZFOSA-N	.
DRG00234	Betulonic acid derivative	492.744	C33H48O3	43.37	492.3603454	7.3895	36	0	3	3	"InChI=1S/C33H48O3/c1-9-20-36-28(35)33-17-12-22(21(2)3)27(33)23-10-11-25-30(6)15-14-26(34)29(4,5)24(30)13-16-32(25,8)31(23,7)18-19-33/h1,22-25,27H,2,10-20H2,3-8H3/t22-,23+,24-,25+,27+,30-,31+,32+,33-/m0/s1"	C#CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	C#CCOC(=O)C12CCC(C(=C)C)C1C1CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2	FNFGJDPJOIGULR-KZDAZGORSA-N	.
DRG00235	4-aminocyclophosphamide prodrug	404.235	C12H24Cl2N5O4P	139.78	403.0942962	-0.0809	24	4	5	10	"InChI=1S/C12H24Cl2N5O4P/c13-4-6-19(7-5-14)24(22)18-11(3-8-23-24)17-12(21)9(15)1-2-10(16)20/h9,11H,1-8,15H2,(H2,16,20)(H,17,21)(H,18,22)/t9-,11+,24-/m0/s1"	NC(=O)CC[C@H](N)C(=O)N[C@H]1CCO[P@](=O)(N(CCCl)CCCl)N1	NC(=O)CCC(N)C(=O)NC1CCOP(=O)(N(CCCl)CCCl)N1	FEAWVKFUXKRDGB-SOKFDTALSA-N	.
DRG00236	Β-D-Galactopyranoside derivative	702.578	C31H30N2O17	245.47	702.1544475	3.2449	50	0	17	13	"InChI=1S/C31H30N2O17/c1-6-7-24(50-31(38)47-22-11-9-21(10-12-22)32(39)40)20-8-13-25(23(14-20)33(41)42)48-30-29(46-19(5)37)28(45-18(4)36)27(44-17(3)35)26(49-30)15-43-16(2)34/h1,8-14,24,26-30H,7,15H2,2-5H3/t24?,26-,27+,28+,29-,30-/m1/s1"	C#CCC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)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)Oc1ccc([N+](=O)[O-])cc1)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c([N+](=O)[O-])c1	UVJAQXPNNAJODR-DHOAQYOASA-N	.
DRG00237	Ureidopyrimidinone (UPy)	724.945	C35H64N8O8	213.9	724.484711	5.22792	51	7	9	27	"InChI=1S/C35H64N8O8/c1-28-27-29(44)42-30(41-28)43-32(46)38-21-17-14-13-16-20-37-31(45)36-19-15-11-9-7-5-6-8-10-12-18-22-39-33(47)50-26-25-49-24-23-40-34(48)51-35(2,3)4/h27H,5-26H2,1-4H3,(H,39,47)(H,40,48)(H2,36,37,45)(H3,38,41,42,43,44,46)"	Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)OC(C)(C)C)[nH]1	Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)OC(C)(C)C)[nH]1	BBJVDWZVUJHWFC-UHFFFAOYSA-N	.
DRG00238	Functionalized oligo p-phenylenevinylene (OPV)	495.357	C22H26INO4	56.79	495.0906563	5.5035	28	1	4	6	"InChI=1S/C22H26INO4/c1-22(2,3)28-21(25)24-14-16-8-6-15(7-9-16)10-11-17-12-20(27-5)18(23)13-19(17)26-4/h6-13H,14H2,1-5H3,(H,24,25)/b11-10+"	COc1cc(/C=C/c2ccc(CNC(=O)OC(C)(C)C)cc2)c(OC)cc1I	COc1cc(C=Cc2ccc(CNC(=O)OC(C)(C)C)cc2)c(OC)cc1I	TYXQIFJHGHHCNB-ZHACJKMWSA-N	.
DRG00239	Kanamycin A derivative	909.985	C38H67N7O18	353.87	909.4542583	0.12208	63	10	19	11	"InChI=1S/C38H67N7O18/c1-35(2,3)60-31(52)40-14-18-22(47)24(49)25(50)30(56-18)59-28-17(43-33(54)62-37(7,8)9)13-16(42-32(53)61-36(4,5)6)27(26(28)51)58-29-23(48)20(44-34(55)63-38(10,11)12)21(46)19(57-29)15-41-45-39/h16-30,46-51H,13-15H2,1-12H3,(H,40,52)(H,42,53)(H,43,54)(H,44,55)/t16-,17+,18-,19-,20+,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-/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](C[N-][N+]#N)[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(C[N-][N+]#N)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(O)C(O)C1O	NESYOEAJLZIEEZ-SVNVMMNPSA-N	.
DRG00240	"5-O-[(1,1-Dimethylethyl)diphenylsilyl]-β-D-ribofuranosyl azide"	413.55	C21H27N3O4Si	101.17	413.1770829	2.15148	29	2	5	6	"InChI=1S/C21H27N3O4Si/c1-21(2,3)29(15-10-6-4-7-11-15,16-12-8-5-9-13-16)27-14-17-18(25)19(26)20(28-17)23-24-22/h4-13,17-20,25-26H,14H2,1-3H3/t17-,18-,19-,20-/m1/s1"	CC(C)(C)[Si](OC[C@H]1O[C@@H]([N-][N+]#N)[C@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1	CC(C)(C)[Si](OCC1OC([N-][N+]#N)C(O)C1O)(c1ccccc1)c1ccccc1	IIALQQFBZQWIMQ-UAFMIMERSA-N	.
DRG00241	"1-Fluoro-2-cyclooctyne-1-carboxylic acid + DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative)"	766.997	C39H67FN6O8	150.06	766.5004413	2.1413	54	2	12	12	"InChI=1S/C39H67FN6O8/c1-36(2,3)52-32(48)28-44-21-19-43(27-31(47)41-17-18-42-35(51)39(40)15-13-11-10-12-14-16-39)20-22-45(29-33(49)53-37(4,5)6)24-26-46(25-23-44)30-34(50)54-38(7,8)9/h10-13,15,17-30H2,1-9H3,(H,41,47)(H,42,51)"	CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCNC(=O)C2(F)C#CCCCCC2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1	CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCNC(=O)C2(F)C#CCCCCC2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1	HZNQWXXYZKFBHZ-UHFFFAOYSA-N	.
DRG00242	Porphine derivative	678.764	C40H30N12	213	678.271639	7.2324	52	6	10	4	"InChI=1S/C40H30N12/c41-25-9-21(13-45-17-25)37-29-1-2-30(49-29)38(22-10-26(42)18-46-14-22)32-5-6-34(51-32)40(24-12-28(44)20-48-16-24)36-8-7-35(52-36)39(33-4-3-31(37)50-33)23-11-27(43)19-47-15-23/h1-20,49-50H,41-44H2"	Nc1cncc(-c2c3nc(c(-c4cncc(N)c4)c4ccc([nH]4)c(-c4cncc(N)c4)c4ccc([nH]4)c(-c4cncc(N)c4)c4nc2C=C4)C=C3)c1	Nc1cncc(-c2c3nc(c(-c4cncc(N)c4)c4ccc([nH]4)c(-c4cncc(N)c4)c4ccc([nH]4)c(-c4cncc(N)c4)c4nc2C=C4)C=C3)c1	ZMZSNMSBXIOAPV-UHFFFAOYSA-N	.
DRG00243	"1,3-Diazido-2,4,5-trifluoro-6-nitrobenzene"	259.107	C6F3N7O2	140.66	259.0065569	3.8957	18	0	4	3	InChI=1S/C6F3N7O2/c7-1-2(8)6(16(17)18)5(13-15-11)3(9)4(1)12-14-10	[N-]=[N+]=Nc1c(F)c(F)c([N+](=O)[O-])c(N=[N+]=[N-])c1F	[N-]=[N+]=Nc1c(F)c(F)c([N+](=O)[O-])c(N=[N+]=[N-])c1F	XIVWFKCTYKMRPP-UHFFFAOYSA-N	.
DRG00244	4-[(Ethenylsulfonyl)methylamino]-N-2-propyn-1-ylbenzamide	278.333	C13H14N2O3S	66.48	278.0725133	0.9591	19	1	3	5	"InChI=1S/C13H14N2O3S/c1-4-10-14-13(16)11-6-8-12(9-7-11)15(3)19(17,18)5-2/h1,5-9H,2,10H2,3H3,(H,14,16)"	C#CCNC(=O)c1ccc(N(C)S(=O)(=O)C=C)cc1	C#CCNC(=O)c1ccc(N(C)S(=O)(=O)C=C)cc1	OMOADKKNEOUVKM-UHFFFAOYSA-N	.
DRG00245	"(2S,2S)-1,1-bis(pyrid-2-ylmethyl)-2,2-bipyrrolidine ((S,S)-BPBP)"	366.465	C21H26N4O2	69.56	366.2055761	2.8038	27	1	5	6	"InChI=1S/C21H26N4O2/c26-21(27)16-8-9-18(23-13-16)15-25-12-4-7-20(25)19-6-3-11-24(19)14-17-5-1-2-10-22-17/h1-2,5,8-10,13,19-20H,3-4,6-7,11-12,14-15H2,(H,26,27)/t19-,20-/m0/s1"	O=C(O)c1ccc(CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccn2)nc1	O=C(O)c1ccc(CN2CCCC2C2CCCN2Cc2ccccn2)nc1	HNRNWJFIBCBODT-PMACEKPBSA-N	.
DRG00246	"1,4-dimethyl-7-(2-pyridylmethyl)-1,4,7-triazacyclononane (Me2PyTACN)"	292.383	C15H24N4O2	59.91	292.189926	0.459	21	1	5	3	"InChI=1S/C15H24N4O2/c1-17-5-6-18(2)8-10-19(9-7-17)12-14-4-3-13(11-16-14)15(20)21/h3-4,11H,5-10,12H2,1-2H3,(H,20,21)"	CN1CCN(C)CCN(Cc2ccc(C(=O)O)cn2)CC1	CN1CCN(C)CCN(Cc2ccc(C(=O)O)cn2)CC1	UOXRBYSSYPLMDU-UHFFFAOYSA-N	.
DRG00247	N-carboxyphenylpyrrole compound Gls-22	399.446	C25H21NO4	68.53	399.1470582	4.64894	30	1	4	6	"InChI=1S/C25H21NO4/c1-4-15-30-24(27)14-9-19-7-10-20(11-8-19)22-13-12-21(16-23(22)25(28)29)26-17(2)5-6-18(26)3/h1,5-14,16H,15H2,2-3H3,(H,28,29)/b14-9+"	C#CCOC(=O)/C=C/c1ccc(-c2ccc(-n3c(C)ccc3C)cc2C(=O)O)cc1	C#CCOC(=O)C=Cc1ccc(-c2ccc(-n3c(C)ccc3C)cc2C(=O)O)cc1	PUGKENGXNYSFLB-NTEUORMPSA-N	.
DRG00248	"5-(4-carboxyphenyl)-10,15,20-triphenylporphyrin"	658.761	C45H30N4O2	94.66	658.2368762	11.0218	51	3	3	5	"InChI=1S/C45H30N4O2/c50-45(51)32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,48-49H,(H,50,51)"	O=C(O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1	O=C(O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1	GZOLBGALSNEZBB-UHFFFAOYSA-N	.
DRG00249	H-glutaminyl-4-aminobenzyl phosphoramide mustard	526.255	C16H22Cl2F4N5O4P	153.77	525.0722591	2.1373	32	4	5	13	"InChI=1S/C16H22Cl2F4N5O4P/c17-3-5-27(6-4-18)32(25,30)31-7-8-11(19)13(21)15(14(22)12(8)20)26-16(29)9(23)1-2-10(24)28/h9H,1-7,23H2,(H2,24,28)(H2,25,30)(H,26,29)/t9-,32?/m0/s1"	NC(=O)CC[C@H](N)C(=O)Nc1c(F)c(F)c(COP(N)(=O)N(CCCl)CCCl)c(F)c1F	NC(=O)CCC(N)C(=O)Nc1c(F)c(F)c(COP(N)(=O)N(CCCl)CCCl)c(F)c1F	FEWZCDUUPJNDLA-NJZREZKXSA-N	.
DRG00250	Pyrrole-imidazole polyamide	1153.192	C53H60N20O11	390.44	1152.475043	2.6338	84	11	21	22	"InChI=1S/C53H60N20O11/c1-66-21-29(58-51(82)39-19-33(25-71(39)6)62-52(83)45-64-41(27-73(45)8)65-53(84)44-63-40(54)26-72(44)7)15-34(66)46(77)55-12-9-10-42(74)57-28-14-36(68(3)20-28)48(79)60-31-17-38(70(5)23-31)50(81)61-32-18-37(69(4)24-32)49(80)59-30-16-35(67(2)22-30)47(78)56-13-11-43(75)76/h14-27H,9-13,54H2,1-8H3,(H,55,77)(H,56,78)(H,57,74)(H,58,82)(H,59,80)(H,60,79)(H,61,81)(H,62,83)(H,65,84)(H,75,76)"	Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4nc(N)cn4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=O)O)n(C)c4)n(C)c3)n(C)c2)n(C)c1	Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4nc(N)cn4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=O)O)n(C)c4)n(C)c3)n(C)c2)n(C)c1	NJKSTUOISJFZAN-UHFFFAOYSA-N	.
DRG00251	Bisarylethyne	377.444	C22H23N3O3	101.29	377.1739416	1.1236	28	3	3	6	"InChI=1S/C22H23N3O3/c1-15(21(23)27)24-22(28)20(25-16(2)26)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,15,20H,14H2,1-2H3,(H2,23,27)(H,24,28)(H,25,26)/t15-,20-/m0/s1"	CC(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)N[C@@H](C)C(N)=O	CC(=O)NC(Cc1ccc(C#Cc2ccccc2)cc1)C(=O)NC(C)C(N)=O	QELBIJJEZDNRAH-YWZLYKJASA-N	.
DRG00252	Ureidopyrimidinone	724.945	C35H64N8O8	213.9	724.484711	5.22792	51	7	9	27	"InChI=1S/C35H64N8O8/c1-28-27-29(44)42-30(41-28)43-32(46)38-21-17-14-13-16-20-37-31(45)36-19-15-11-9-7-5-6-8-10-12-18-22-39-33(47)50-26-25-49-24-23-40-34(48)51-35(2,3)4/h27H,5-26H2,1-4H3,(H,39,47)(H,40,48)(H2,36,37,45)(H3,38,41,42,43,44,46)"	Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)OC(C)(C)C)[nH]1	Cc1cc(=O)nc(NC(=O)NCCCCCCNC(=O)NCCCCCCCCCCCCNC(=O)OCCOCCNC(=O)OC(C)(C)C)[nH]1	BBJVDWZVUJHWFC-UHFFFAOYSA-N	.
DRG00253	"1H-Thieno[3,4-d]imidazole-4-hexanamide, N-[2-[2-(azidomethoxy)ethoxy]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)"	400.505	C16H28N6O4S	137.32	400.1892744	-0.7028	27	4	5	14	"InChI=1S/C16H28N6O4S/c17-22-19-11-26-9-8-25-7-6-18-14(23)5-3-1-2-4-13-15-12(10-27-13)20-16(24)21-15/h11-13,15,22H,1-10H2,(H,18,23)(H2,20,21,24)/t12-,13-,15-/m0/s1"	[N-]=[NH+]N=COCCOCCNC(=O)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	[N-]=[NH+]N=COCCOCCNC(=O)CCCCCC1SCC2NC(=O)NC21	DZTDRYZZKKHANV-YDHLFZDLSA-N	.
DRG00254	N-[4-(Azidomethyl)-2-oxo-2H-1-benzopyran-7-yl]acetamide	258.237	C12H10N4O3	101.56	258.0752902	2.39318	19	1	4	3	"InChI=1S/C12H10N4O3/c1-7(17)15-9-2-3-10-8(6-14-16-13)4-12(18)19-11(10)5-9/h2-5H,6H2,1H3,(H,15,17)"	CC(=O)Nc1ccc2c(C[N-][N+]#N)cc(=O)oc2c1	CC(=O)Nc1ccc2c(C[N-][N+]#N)cc(=O)oc2c1	YXGNADRIZTWHEV-UHFFFAOYSA-N	.
DRG00255	Azido-functionalised rhodamine fluorophore	636.821	C37H46N7O3+	100.65	636.3656648	7.82298	47	0	5	13	"InChI=1S/C37H46N7O3/c1-5-41(6-2)27-16-18-31-33(25-27)47-34-26-28(42(7-3)8-4)17-19-32(34)36(31)29-13-9-10-14-30(29)37(46)44-23-21-43(22-24-44)35(45)15-11-12-20-39-40-38/h9-10,13-14,16-19,25-26H,5-8,11-12,15,20-24H2,1-4H3/q+1"	CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCC[N-][N+]#N)CC3)c3ccc(N(CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCC[N-][N+]#N)CC3)c3ccc(N(CC)CC)cc3[o+]c2c1	BHQKGCMQTNMJIY-UHFFFAOYSA-N	.
DRG00256	Oxaliplatin	397.288	C8H14N2O4Pt	90.94	397.060148	-3.3013	15	2	6	2	.	O=C1[O-]->[Pt+2]2(<-N[C@@H]3CCCC[C@H]3N->2)<-[O-]C1=O	O=C1[O-]->[Pt+2]2(<-NC3CCCCC3N->2)<-[O-]C1=O	.	.
DRG00257	"3-(2H-[5,6]Fullereno-C60-Ih-[1,9-c]pyrrol-1(5H)-yl)pentanedioic acid"	893.828	C67H11NO4	77.84	893.0688078	15.9276	72	2	3	5	"InChI=1S/C67H11NO4/c69-6(70)1-5(2-7(71)72)68-3-66-62-54-46-36-26-18-10-8-9-12-16-14(10)22-30-24(16)34-28-20(12)21-13(9)17-15-11(8)19(18)27-33-23(15)31-25(17)35-29(21)39-38(28)48-42(34)52-44(30)50(40(46)32(22)26)58(62)60(52)64-56(48)57-49(39)43(35)53-45(31)51-41(33)47(37(27)36)55(54)63(66)59(51)61(53)65(57)67(64,66)4-68/h5H,1-4H2,(H,69,70)(H,71,72)"	O=C(O)CC(CC(=O)O)N1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1	O=C(O)CC(CC(=O)O)N1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1	TXCLVFHPCFFDOO-UHFFFAOYSA-N	.
DRG00258	linker-only uridine diphosphate (UDP) analogue	476.268	C13H22N2O13P2	216.07	476.059712	-1.5571	30	5	12	11	"InChI=1S/C13H22N2O13P2/c1-24-5-2-6-25-29(20,21)28-30(22,23)26-7-8-10(17)11(18)12(27-8)15-4-3-9(16)14-13(15)19/h3-4,8,10-12,17-18H,2,5-7H2,1H3,(H,20,21)(H,22,23)(H,14,16,19)/t8-,10-,11-,12-/m1/s1"	COCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	COCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O	LPGNPAPAERCMBT-HJQYOEGKSA-N	.
DRG00259	"Benzoic acid, 4-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	389.885	C18H12ClNO3S2	57.61	388.9947129	4.4396	25	1	4	4	"InChI=1S/C18H12ClNO3S2/c19-14-7-3-12(4-8-14)10-20-16(21)15(25-18(20)24)9-11-1-5-13(6-2-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-"	O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(Cl)cc3)C2=O)cc1	O=C(O)c1ccc(C=C2SC(=S)N(Cc3ccc(Cl)cc3)C2=O)cc1	LRCDYMCCDXHWHY-DHDCSXOGSA-N	.
DRG00260	"Benzoic acid, 4-[(Z)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	373.43	C18H12FNO3S2	57.61	373.0242635	3.9253	25	1	4	4	"InChI=1S/C18H12FNO3S2/c19-14-7-3-12(4-8-14)10-20-16(21)15(25-18(20)24)9-11-1-5-13(6-2-11)17(22)23/h1-9H,10H2,(H,22,23)/b15-9-"	O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1	O=C(O)c1ccc(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1	ZKECNETYTZMFCR-DHDCSXOGSA-N	.
DRG00261	"Benzoic acid, 4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	385.466	C19H15NO4S2	66.84	385.04425	3.7948	26	1	5	5	"InChI=1S/C19H15NO4S2/c1-24-15-8-4-13(5-9-15)11-20-17(21)16(26-19(20)25)10-12-2-6-14(7-3-12)18(22)23/h2-10H,11H2,1H3,(H,22,23)/b16-10-"	COc1ccc(CN2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)cc1	COc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)O)cc3)SC2=S)cc1	CMCFZTQKGMHHFZ-YBEGLDIGSA-N	.
DRG00262	"Benzoic acid, 4-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	369.467	C19H15NO3S2	57.61	369.0493353	4.09462	25	1	4	4	"InChI=1S/C19H15NO3S2/c1-12-2-4-14(5-3-12)11-20-17(21)16(25-19(20)24)10-13-6-8-15(9-7-13)18(22)23/h2-10H,11H2,1H3,(H,22,23)/b16-10-"	Cc1ccc(CN2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)cc1	Cc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)O)cc3)SC2=S)cc1	ZBBWOUPMWBJOJG-YBEGLDIGSA-N	.
DRG00263	"Benzoic acid, 4-[(Z)-[3-[2-(acetyloxy)ethyl]-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	351.405	C15H13NO5S2	83.91	351.0235145	2.1491	23	1	6	5	"InChI=1S/C15H13NO5S2/c1-9(17)21-7-6-16-13(18)12(23-15(16)22)8-10-2-4-11(5-3-10)14(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)/b12-8-"	CC(=O)OCCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S	CC(=O)OCCN1C(=O)C(=Cc2ccc(C(=O)O)cc2)SC1=S	PILYCQZDCFELEG-WQLSENKSSA-N	.
DRG00264	"Benzoic acid, 4-[(Z)-[3-(2-hydroxyethyl)-2,4-dioxo-5-thiazolidinylidene]methyl]"	293.3	C13H11NO5S	94.91	293.0357935	1.4134	20	2	5	4	"InChI=1S/C13H11NO5S/c15-6-5-14-11(16)10(20-13(14)19)7-8-1-3-9(4-2-8)12(17)18/h1-4,7,15H,5-6H2,(H,17,18)/b10-7-"	O=C(O)c1ccc(/C=C2\SC(=O)N(CCO)C2=O)cc1	O=C(O)c1ccc(C=C2SC(=O)N(CCO)C2=O)cc1	WKRUFVHQSUMUNH-YFHOEESVSA-N	.
DRG00265	"Benzoic acid, 4-[(Z)-(3-dodecyl-2,4-dioxo-5-thiazolidinylidene)methyl]"	417.571	C23H31NO4S	74.68	417.1973795	6.342	29	1	4	13	"InChI=1S/C23H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-16-24-21(25)20(29-23(24)28)17-18-12-14-19(15-13-18)22(26)27/h12-15,17H,2-11,16H2,1H3,(H,26,27)/b20-17-"	CCCCCCCCCCCCN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O	CCCCCCCCCCCCN1C(=O)SC(=Cc2ccc(C(=O)O)cc2)C1=O	QVVQBYMMGPWYHV-JZJYNLBNSA-N	.
DRG00266	"Benzoic acid, 4-[(Z)-(3-butyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]"	321.423	C15H15NO3S2	57.61	321.0493353	3.3861	21	1	4	5	"InChI=1S/C15H15NO3S2/c1-2-3-8-16-13(17)12(21-15(16)20)9-10-4-6-11(7-5-10)14(18)19/h4-7,9H,2-3,8H2,1H3,(H,18,19)/b12-9-"	CCCCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S	CCCCN1C(=O)C(=Cc2ccc(C(=O)O)cc2)SC1=S	FCVYSEHKMDQHSQ-XFXZXTDPSA-N	.
DRG00267	"Benzoic acid, 4-[(Z)-[3-(1-methylethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]"	307.396	C14H13NO3S2	57.61	307.0336853	2.9944	20	1	4	3	"InChI=1S/C14H13NO3S2/c1-8(2)15-12(16)11(20-14(15)19)7-9-3-5-10(6-4-9)13(17)18/h3-8H,1-2H3,(H,17,18)/b11-7-"	CC(C)N1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S	CC(C)N1C(=O)C(=Cc2ccc(C(=O)O)cc2)SC1=S	BJHMMNTUJGPTGE-XFFZJAGNSA-N	.
DRG00268	"Benzoic acid, 4-[(Z)-(4-oxo-3-propyl-2-thioxo-5-thiazolidinylidene)methyl]"	307.396	C14H13NO3S2	57.61	307.0336853	2.996	20	1	4	4	"InChI=1S/C14H13NO3S2/c1-2-7-15-12(16)11(20-14(15)19)8-9-3-5-10(6-4-9)13(17)18/h3-6,8H,2,7H2,1H3,(H,17,18)/b11-8-"	CCCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S	CCCN1C(=O)C(=Cc2ccc(C(=O)O)cc2)SC1=S	RFZYPJHLMGNCNI-FLIBITNWSA-N	.
DRG00269	2'-O-(tert-Butyldimethylsilyl)taxol	968.2	C53H65NO14Si	210	2010	.	69	3	14	17	"InChI=1S/C53H65NO14Si/c1-30-36(65-48(61)42(68-69(10,11)49(4,5)6)40(33-21-15-12-16-22-33)54-46(59)34-23-17-13-18-24-34)28-53(62)45(66-47(60)35-25-19-14-20-26-35)43-51(9,37(57)27-38-52(43,29-63-38)67-32(3)56)44(58)41(64-31(2)55)39(30)50(53,7)8/h12-26,36-38,40-43,45,57,62H,27-29H2,1-11H3,(H,54,59)/t36-,37-,38+,40-,41+,42+,43-,45-,51+,52-,53+/m0/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)O[Si](C)(C)C(C)(C)C)O)OC(=O)C7=CC=CC=C7)(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)O[Si](C)(C)C(C)(C)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	KIELDCCFMKNOOM-HYWITDEOSA-N	"[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate"
DRG00270	Biotin	244.31	C10H16N2O3S	104	298	0.3	16	3	4	5	"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1"	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2	C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	"5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid"
DRG00271	Doxorubicin	543.5	C27H29NO11	206	977	1.3	39	6	12	5	"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/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)CO)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)CO)O)N)O	AOJJSUZBOXZQNB-TZSSRYMLSA-N	"(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione"
DRG00272	9-Fluorenylmethyl chloroformate	258.7	C15H11ClO2	26.3	296	4.3	18	0	2	3	"InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2"	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)Cl	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)Cl	IRXSLJNXXZKURP-UHFFFAOYSA-N	9H-fluoren-9-ylmethyl carbonochloridate
DRG00273	Dansylglycine	308.35	C14H16N2O4S	95.1	472	2	21	2	6	5	"InChI=1S/C14H16N2O4S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)"	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)O	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)O	QHFXORCWAQTTGH-UHFFFAOYSA-N	2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid
DRG00274	1H-Benzotriazole	119.12	C6H5N3	41.6	92.5	1	9	1	2	0	"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)"	C1=CC2=NNN=C2C=C1	C1=CC2=NNN=C2C=C1	QRUDEWIWKLJBPS-UHFFFAOYSA-N	2H-benzotriazole
DRG00275	(-)-Cinchonidine	294.4	C19H22N2O	36.4	412	2.7	22	1	3	3	"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1"	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-KODHJQJWSA-N	"(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol"
DRG00276	N-[2-[2-(4-nitrophenyl)ethynyl]-5-(2-phenylethynyl)phenyl]acetamide	380.4	C24H16N2O3	74.9	715	5	29	1	3	5	"InChI=1S/C24H16N2O3/c1-18(27)25-24-17-21(8-7-19-5-3-2-4-6-19)10-14-22(24)13-9-20-11-15-23(16-12-20)26(28)29/h2-6,10-12,14-17H,1H3,(H,25,27)"	CC(=O)NC1=C(C=CC(=C1)C#CC2=CC=CC=C2)C#CC3=CC=C(C=C3)[N+](=O)[O-]	CC(=O)NC1=C(C=CC(=C1)C#CC2=CC=CC=C2)C#CC3=CC=C(C=C3)[N+](=O)[O-]	GDTVVJJEYXLZPH-UHFFFAOYSA-N	N-[2-[2-(4-nitrophenyl)ethynyl]-5-(2-phenylethynyl)phenyl]acetamide
DRG00277	Dansyl chloride	269.75	C12H12ClNO2S	45.8	363	3.5	17	0	3	2	"InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3"	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl	XPDXVDYUQZHFPV-UHFFFAOYSA-N	5-(dimethylamino)naphthalene-1-sulfonyl chloride
DRG00278	2-Pyrrolino-dox	595.6	C31H33NO11	183	1130	2.9	43	5	12	6	"InChI=1S/C31H33NO11/c1-14-26(35)17(32-8-3-4-9-32)10-21(42-14)43-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-6-5-7-18(41-2)22(15)29(25)38/h3,5-8,14,17,19,21,26,33,35,37,39-40H,4,9-13H2,1-2H3/t14-,17-,19-,21-,26+,31-/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)CO)O)N6CCC=C6)O	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCC=C6)O	NOPNWHSMQOXAEI-PUCKCBAPSA-N	"(7S,9S)-7-[(2R,4S,5S,6S)-4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione"
DRG00279	Tetraxetan	404.42	C16H28N4O8	162	447	-10.6	28	4	12	8	"InChI=1S/C16H28N4O8/c21-13(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/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)"	C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	WDLRUFUQRNWCPK-UHFFFAOYSA-N	"2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid"
DRG00280	Erythromycin	733.9	C37H67NO13	194	1180	2.7	51	5	14	7	"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1"	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	ULGZDMOVFRHVEP-RWJQBGPGSA-N	"(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione"
DRG00281	"5-(4-Aminophenyl)-10,15,20-triphenyl porphine"	629.7	C44H31N5	83.4	1040	9.7	49	3	3	4	"InChI=1S/C44H31N5/c45-32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,45H2"	C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=C(C=C8)N)C=C4)C9=CC=CC=C9)N3	C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=C(C=C8)N)C=C4)C9=CC=CC=C9)N3	NSCOPASYOISSAC-UHFFFAOYSA-N	"4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline"
DRG00282	[2.1.1]Cryptand siliconhexafluoride	432.47	C14H30F6N2O4Si	45.8	270	.	27	2	11	0	"InChI=1S/C14H28N2O4.F6Si/c1-7-17-9-3-16-4-10-18-8-2-15(1)5-11-19-13-14-20-12-6-16;1-7(2,3,4,5)6/h1-14H2;/q;-2/p+2"	C1COCC[NH+]2CCOCC[NH+]1CCOCCOCC2.F[Si-2](F)(F)(F)(F)F	C1COCC[NH+]2CCOCC[NH+]1CCOCCOCC2.F[Si-2](F)(F)(F)(F)F	JFQSUAKAOAGZJA-UHFFFAOYSA-P	"hexafluorosilicon(2-);4,7,13,18-tetraoxa-1,10-diazoniabicyclo[8.5.5]icosane"
DRG00283	"1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid"	302.11	C11H9Cl2N3O3	77.2	347	3.1	19	1	5	3	"InChI=1S/C11H9Cl2N3O3/c1-5-14-10(11(17)18)15-16(5)8-4-9(19-2)7(13)3-6(8)12/h3-4H,1-2H3,(H,17,18)"	CC1=NC(=NN1C2=CC(=C(C=C2Cl)Cl)OC)C(=O)O	CC1=NC(=NN1C2=CC(=C(C=C2Cl)Cl)OC)C(=O)O	ROASESOCGOEUDI-UHFFFAOYSA-N	"1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid"
DRG00284	"1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid"	237.64	C10H8ClN3O2	68	269	2.6	16	1	4	2	"InChI=1S/C10H8ClN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)"	CC1=NC(=NN1C2=CC=C(C=C2)Cl)C(=O)O	CC1=NC(=NN1C2=CC=C(C=C2)Cl)C(=O)O	BVBOJSLEUHHRNY-UHFFFAOYSA-N	"1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid"
DRG00285	Fluorescein	332.3	C20H12O5	76	522	3.4	25	2	5	0	"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H"	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	GNBHRKFJIUUOQI-UHFFFAOYSA-N	"3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one"
DRG00286	Phenytoin	252.27	C15H12N2O2	58.2	350	2.5	19	2	2	2	"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)"	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	CXOFVDLJLONNDW-UHFFFAOYSA-N	"5,5-diphenylimidazolidine-2,4-dione"
DRG00287	Vitamin e succinate	530.8	C33H54O5	72.8	720	10.2	38	1	5	17	"InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1"	CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C	CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=O)O)C	IELOKBJPULMYRW-NJQVLOCASA-N	"4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid"
DRG00288	"3-nitro-4-(1H-1,2,4-triazol-1-yl)benzoic acid"	234.17	C9H6N4O4	114	319	1	17	1	6	2	"InChI=1S/C9H6N4O4/c14-9(15)6-1-2-7(8(3-6)13(16)17)12-5-10-4-11-12/h1-5H,(H,14,15)"	C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])N2C=NC=N2	C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])N2C=NC=N2	ZVCHVNGMLDMGIN-UHFFFAOYSA-N	"3-nitro-4-(1,2,4-triazol-1-yl)benzoic acid"
DRG00289	4-Pentynoic acid	98.1	C5H6O2	37.3	107	0.3	7	1	2	2	"InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)"	C#CCCC(=O)O	C#CCCC(=O)O	MLBYLEUJXUBIJJ-UHFFFAOYSA-N	pent-4-ynoic acid
DRG00290	Paclitaxel Succinate	954	C51H55NO17	265	2050	2.5	69	4	17	19	"InChI=1S/C51H55NO17/c1-27-33(66-47(62)41(67-37(58)23-22-36(56)57)39(30-16-10-7-11-17-30)52-45(60)31-18-12-8-13-19-31)25-51(63)44(68-46(61)32-20-14-9-15-21-32)42-49(6,34(55)24-35-50(42,26-64-35)69-29(3)54)43(59)40(65-28(2)53)38(27)48(51,4)5/h7-21,33-35,39-42,44,55,63H,22-26H2,1-6H3,(H,52,60)(H,56,57)/t33-,34-,35+,39-,40+,41+,42-,44-,49+,50-,51+/m0/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)O)O)OC(=O)C7=CC=CC=C7)(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)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RBNOJYDPFALIQZ-LAVNIZMLSA-N	"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-oxobutanoic acid"
DRG00291	"2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid"	244.27	C12H8N2O2S	83.4	307	2.6	17	1	4	2	"InChI=1S/C12H8N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h1-7H,(H,15,16)"	C1=CN(C=C1)C2=NC3=C(S2)C=C(C=C3)C(=O)O	C1=CN(C=C1)C2=NC3=C(S2)C=C(C=C3)C(=O)O	DPZMSPMBTFFIAN-UHFFFAOYSA-N	"2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid"
DRG00292	"4-Azido-2,3,5,6-tetrafluorobenzoic acid"	235.1	C7HF4N3O2	51.7	320	2.8	16	1	8	2	"InChI=1S/C7HF4N3O2/c8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h(H,15,16)"	C1(=C(C(=C(C(=C1F)F)N=[N+]=[N-])F)F)C(=O)O	C1(=C(C(=C(C(=C1F)F)N=[N+]=[N-])F)F)C(=O)O	IOJFHZXQSLNAQJ-UHFFFAOYSA-N	"4-azido-2,3,5,6-tetrafluorobenzoic acid"
DRG00293	"5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylic acid"	248.19	C10H8N4O4	114	337	1.8	18	1	6	2	"InChI=1S/C10H8N4O4/c1-6-11-9(10(15)16)12-13(6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,15,16)"	CC1=NC(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O	CC1=NC(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O	AGPQLGNAAHYBPG-UHFFFAOYSA-N	"5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid"
DRG00294	Carbamic acid	61.04	CH3NO2	63.3	33	-0.8	4	2	2	0	"InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)"	C(=O)(N)O	C(=O)(N)O	KXDHJXZQYSOELW-UHFFFAOYSA-N	carbamic acid
DRG00295	"1-(2,4-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid"	272.08	C10H7Cl2N3O2	68	305	3.2	17	1	4	2	"InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-2-6(11)4-7(8)12/h2-4H,1H3,(H,16,17)"	CC1=NC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O	CC1=NC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O	BVKZMZBRCLNUBT-UHFFFAOYSA-N	"1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid"
DRG00296	Zidovudine	267.24	C10H13N5O4	93.2	484	0	19	2	6	3	"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1"	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	HBOMLICNUCNMMY-XLPZGREQSA-N	"1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione"
DRG00297	"1-(4-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid"	221.19	C10H8FN3O2	68	269	2	16	1	5	2	"InChI=1S/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)"	CC1=NC(=NN1C2=CC=C(C=C2)F)C(=O)O	CC1=NC(=NN1C2=CC=C(C=C2)F)C(=O)O	IOKWGFCAXYAKKM-UHFFFAOYSA-N	"1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid"
DRG00298	7-Methoxy-4-methylcoumarin	190.19	C11H10O3	35.5	270	2.2	14	0	3	1	"InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3"	CC1=CC(=O)OC2=C1C=CC(=C2)OC	CC1=CC(=O)OC2=C1C=CC(=C2)OC	UDFPKNSWSYBIHO-UHFFFAOYSA-N	7-methoxy-4-methylchromen-2-one
DRG00299	Trolox	250.29	C14H18O4	66.8	343	2.8	18	2	4	1	"InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)"	CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C	CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C	GLEVLJDDWXEYCO-UHFFFAOYSA-N	"6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid"
DRG00300	Nalidixic Acid	232.23	C12H12N2O3	70.5	378	1.4	17	1	5	2	"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)"	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	"1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid"
DRG00301	"5-Chloro-2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid"	272.68	C14H9ClN2O2	54.6	346	4.2	19	1	3	2	"InChI=1S/C14H9ClN2O2/c15-10-7-4-8-11-16-12(9-5-2-1-3-6-9)13(14(18)19)17(10)11/h1-8H,(H,18,19)"	C1=CC=C(C=C1)C2=C(N3C(=N2)C=CC=C3Cl)C(=O)O	C1=CC=C(C=C1)C2=C(N3C(=N2)C=CC=C3Cl)C(=O)O	OVWOQRYURJBUFX-UHFFFAOYSA-N	"5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid"
DRG00302	3'-O-Acetylthymidine	284.26	C12H16N2O6	105	475	-0.7	20	2	6	4	"InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1"	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OC(=O)C	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OC(=O)C	IRFKBRPHBYCMQU-IVZWLZJFSA-N	"[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate"
DRG00303	Prednisolone	360.4	C21H28O5	94.8	724	1.6	26	3	5	2	"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1"	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O	OIGNJSKKLXVSLS-VWUMJDOOSA-N	"(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one"
DRG00304	D-Galactose	180.16	C6H12O6	110	151	-2.6	12	5	6	1	"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1"	C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-SVZMEOIVSA-N	"(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
DRG00305	Adenosine Phosphate	347.22	C10H14N5O7P	186	481	-3.5	23	5	11	4	"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1"	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N	UDMBCSSLTHHNCD-KQYNXXCUSA-N	"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate"
DRG00306	p-Toluenesulfonic acid	172.2	C7H8O3S	62.8	206	1.7	11	1	3	1	"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)"	CC1=CC=C(C=C1)S(=O)(=O)O	CC1=CC=C(C=C1)S(=O)(=O)O	JOXIMZWYDAKGHI-UHFFFAOYSA-N	4-methylbenzenesulfonic acid
DRG00307	Zidovudine monophosphate	347.22	C10H14N5O7P	140	640	-1	23	3	9	5	"InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1"	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-]	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]	OIFWQOKDSPDILA-XLPZGREQSA-N	"[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate"
DRG00308	Edcme	330.4	C20H26O4	66.8	492	2.6	24	2	4	3	"InChI=1S/C20H26O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-18,21H,2,4,6-9,11H2,1H3,(H,22,23)/t15-,16-,17+,18+,20+/m1/s1"	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OCC(=O)O	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OCC(=O)O	DFDLVUUNTZHQBI-JGLNRKDHSA-N	"2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid"
DRG00309	17beta-Estradiol hemisuccinate	372.5	C22H28O5	83.8	589	4	27	2	5	5	"InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1"	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O	CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O	YJPIDPAGJSWWBE-FNIAAEIWSA-N	"4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid"
DRG00310	Rhodamine B	479	C28H31ClN2O3	52.8	811	.	34	1	5	7	"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H"	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]	PYWVYCXTNDRMGF-UHFFFAOYSA-N	[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
DRG00311	"2,6-Dimethoxyquinone"	168.15	C8H8O4	52.6	259	-0.1	12	0	4	2	"InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3"	COC1=CC(=O)C=C(C1=O)OC	COC1=CC(=O)C=C(C1=O)OC	OLBNOBQOQZRLMP-UHFFFAOYSA-N	"2,6-dimethoxycyclohexa-2,5-diene-1,4-dione"
DRG00312	Leurubicin	656.7	C33H40N2O12	235	1200	2.3	47	7	13	9	"InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22-,27+,33-/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)CO)O)NC(=O)[C@H](CC(C)C)N)O	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)N)O	HROXIDVVXKDCBD-ZUWKMVCBSA-N	"(2S)-2-amino-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-4-methylpentanamide"
DRG00313	9-Fluorenone-2-carboxylic acid	224.21	C14H8O3	54.4	349	3.2	17	1	3	1	"InChI=1S/C14H8O3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H,(H,16,17)"	C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)C(=O)O	C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)C(=O)O	BJCTXUUKONLPPK-UHFFFAOYSA-N	9-oxofluorene-2-carboxylic acid
DRG00314	9-Aminoacridine	194.23	C13H10N2	38.9	207	2.8	15	1	2	0	"InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)"	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N	XJGFWWJLMVZSIG-UHFFFAOYSA-N	acridin-9-amine
DRG00315	"(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol"	209.24	C11H15NO3	51.6	232	0.5	15	1	4	1	"InChI=1S/C11H15NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4,13H,5-6H2,1-3H3"	CC1=NC=C(C2=C1OC(OC2)(C)C)CO	CC1=NC=C(C2=C1OC(OC2)(C)C)CO	CZFIJMPIIQHVJD-UHFFFAOYSA-N	"(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol"
DRG00316	"Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-, dipotassium salt"	1049.8	C20H2Cl4I4K2O5	81.6	780	.	35	0	5	0	"InChI=1S/C20H4Cl4I4O5.2K/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;;/h1-2,29-30H;;/q;2*+1/p-2"	C1=C2C(=C(C(=C1I)[O-])I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)[O-])I.[K+].[K+]	C1=C2C(=C(C(=C1I)[O-])I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)[O-])I.[K+].[K+]	VQHHOXOLUXRQFQ-UHFFFAOYSA-L	"dipotassium;4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate"
DRG00317	"4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane"	376.5	C18H36N2O6	61.9	247	-1	26	0	8	0	InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2	C1COCCOCCN2CCOCCOCCN1CCOCCOCC2	C1COCCOCCN2CCOCCOCCN1CCOCCOCC2	AUFVJZSDSXXFOI-UHFFFAOYSA-N	"4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane"
DRG00318	"1-[1-[4-(Iodomethyl)phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine"	401.3	C18H28INO	12.5	318	5.3	21	0	2	4	"InChI=1S/C18H28INO/c1-14(16-9-7-15(13-19)8-10-16)21-20-17(2,3)11-6-12-18(20,4)5/h7-10,14H,6,11-13H2,1-5H3"	CC(C1=CC=C(C=C1)CI)ON2C(CCCC2(C)C)(C)C	CC(C1=CC=C(C=C1)CI)ON2C(CCCC2(C)C)(C)C	GIPPMWSZMXXXAB-UHFFFAOYSA-N	"1-[1-[4-(iodomethyl)phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine"
DRG00319	"cis,cis-9,12-Octadecadienoic acid, 2-benzyl-hydrazide"	384.6	C25H40N2O	41.1	411	7.6	28	2	2	17	"InChI=1S/C25H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(28)27-26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21,26H,2-5,8,11-15,19,22-23H2,1H3,(H,27,28)/b7-6-,10-9-"	CCCCC/C=C\C/C=C\CCCCCCCC(=O)NNCC1=CC=CC=C1	CCCCCC=CCC=CCCCCCCCC(=O)NNCC1=CC=CC=C1	JEIDZKDINMIZJM-HZJYTTRNSA-N	"(9Z,12Z)-N'-benzyloctadeca-9,12-dienehydrazide"
DRG00320	Nitrilotriacetic acid	191.14	C6H9NO6	115	187	-3.2	13	3	7	6	"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)"	C(C(=O)O)N(CC(=O)O)CC(=O)O	C(C(=O)O)N(CC(=O)O)CC(=O)O	MGFYIUFZLHCRTH-UHFFFAOYSA-N	2-[bis(carboxymethyl)amino]acetic acid
DRG00321	3-Benzyloxyaniline	199.25	C13H13NO	35.2	177	3.1	15	1	2	3	"InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2"	C1=CC=C(C=C1)COC2=CC=CC(=C2)N	C1=CC=C(C=C1)COC2=CC=CC(=C2)N	IGPFOKFDBICQMC-UHFFFAOYSA-N	3-phenylmethoxyaniline
DRG00322	tert-Butylchlorodiphenylsilane	274.86	C16H19ClSi	0	239	.	18	0	0	3	"InChI=1S/C16H19ClSi/c1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3"	CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)Cl	CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)Cl	MHYGQXWCZAYSLJ-UHFFFAOYSA-N	tert-butyl-chloro-diphenylsilane
DRG00323	Norgalanthamine	273.33	C16H19NO3	50.7	413	1.4	20	2	4	1	"InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1"	COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1	COC1=C2C3=C(CNCCC34C=CC(CC4O2)O)C=C1	AIXQQSTVOSFSMO-RBOXIYTFSA-N	"(1S,12S,14R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol"
DRG00324	"O-(N-acetyl-4,7,8,9-tetra-O-acetyl-1-methyl-&alpha;-neuraminosyl)-(2-3)-O-2,4-di-O-acetyl-6-O-(phenylmethyl)-&beta;-D-galactopyranosyl-(1-4)-O-[6-deoxy-2,3,4-tris-O-(phenylmethyl)-&alpha;-L-galactopyranosyl-(1-3)]-2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-&beta;-D-glucopyranosylamine"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00325	"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]"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00326	Maleimide derivative of doxorubicin	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00327	"(T-4)-[2-[4-azido-1-(4-iodo-3,5-dimethyl-2H-pyrrol-2-ylidene-&kappa;N)butyl]-4-iodo-3,5-dimethyl-1H-pyrrolato-&kappa;N]difluoro-boron"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00328	5-FAM (Hydroxyfluorescein) dye	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00329	Protoporphyrin IX derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00330	"(8S,10S)-10-[(3-amino-2,3,6-trideoxy-&alpha;-L-lyxo-hexopyranosyl)oxy]-8-(1-hydrazonoethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-Naphthacenedione"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00331	"(T-4)-[4-[(3,5-dimethyl-1H-pyrrol-2-yl-&kappa;N)(3,5-dimethyl-2H-pyrrol-2-ylidene-&kappa;N)methyl]phenolato]difluoro-boron"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00332	"Platinum-(SP-4-2)-[2-(3-aminopropyl)propanedioato(2-)-&kappa;O1,&kappa;O3]diammine"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00333	Meso-porphyrin derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00334	Firefly luciferin derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00335	(9Z)-9-Octadecenoic acid hydrazide	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00336	"Cholest-5-en-3-ol (3&beta;)-, 3-(hydrazinecarboxylate)"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00337	"3-Methoxyestra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00338	"3-(Phenylmethoxy)estra-1,3,5(10),16-tetraeno[17,16-d]pyrimidin-2-amine"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00339	"(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)"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00340	"4-[(1E)-2-[2,5-dibutoxy-4-[(1E)-2-[3,4,5-tris(dodecyloxy)phenyl]ethenyl]phenyl]ethenyl]-benzoic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00341	"N-[2-[2-oxo-2-[[4-(10,15,20-triphenyl-21H,23H-porphin-5-yl)phenyl]amino]ethoxy]acetyl]-L-Aspartic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00342	"3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-sulfonic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00343	"N-[(1,1-Dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-L-alanine"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00344	"4-(10,15,20-Tri-4-pyridinyl-21H,23H-porphin-5-yl)benzaldehyde"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00345	"4-[1-[(2,2,6,6-tetraethyl-4-methoxy-1-piperidinyl)oxy]ethyl]-benzenemethanol"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00346	"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"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00347	"(3&alpha;,5&beta;,7&alpha;,12&alpha;)-7-(acetyloxy)-12-[[(1,1-dimethylethoxy)carbonyl]amino]-3-[[(2-propen-1-yloxy)carbonyl]amino]-cholan-24-oic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00348	"L-Serine-N-(2,3-dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-O-[N-(5-&beta;-D-glucopyranosyl-2,3-dihydroxybenzoyl)-L-seryl]-L-seryl]-(3-13)-lactone"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00349	Paclitaxel derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00350	"4-amino-&alpha;-methyl-1H-pyrazolo[3,4-d]pyrimidine-1-acetic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00351	6-[[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]amino]hexanoic acid	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00352	"1H-Pyrazole-5-carboxylic acid, 3-amino-1-[(4-methoxyphenyl)methyl]-methyl ester"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00353	"O-6-deoxy-2,3,4-tris-O-(phenylmethyl)-&alpha;-L-galactopyranosyl-(1-3)-O-[6-O-(phenylmethyl)-&beta;-D-galactopyranosyl-(1-4)]-2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-&beta;-D-glucopyranosyl azide"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00354	Fullerene (C60) derivitavie 	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00355	Fluorescein isothiocyanate (FITC) AND derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00356	O-&beta;-D-Galactopyranosyl-(1-3)-O-&beta;-D-galactopyranosyl-(1-4)-&beta;-D-glucopyranose	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00357	"2H-1-Benzopyran-6-sulfonic acid, 3,4-dihydro-2,2,5,7,8-pentamethyl"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00358	1-(1-Methylethyl)-2-(trifluoromethyl)-1H-benzimidazole-5-carboxylic acid	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00359	2-[(6-Chloro-2-phenyl-1H-benzimidazol-1-yl)oxy]acetic acid	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00360	L-Arginyl-L-arginyl-N-[3-(phenylmethoxy)phenyl]-L-leucinamide	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00361	4-(2-Thioxo-1-imidazolidinyl)benzoic acid	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00362	5-O-Phosphonoadenylyl-(2-5)-adenylyl-(2-5)-adenosine	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00363	"2-Morpholinemethanol, 6-(6-amino-9H-purin-9-yl)-4-(3-azidopropyl)-, 2-phosphinephosphate, (2S,6R)"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00364	"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)"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00365	Phorphirine derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00366	"N-[5-[(6-chloro-2-methoxy-9-acridinyl)amino]pentyl]-4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-cyclohexanecarboxamide"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00367	"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"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00368	"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"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00369	"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"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00370	"1H-Imidazol-1-yloxy, 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4,5-dihydro-4,4,5,5-tetramethyl-, 3-oxide"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00371	"2-[(3,6-Dihydroxy-2,4-dimethoxyphenyl)thio]acetic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00372	"3,3,3,4-tetrahexyl-[2,2:5,2:5,2-quaterthiophene]-5-carboxylic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00373	"(3&alpha;,5&beta;,7&alpha;,12&alpha;)-3,7,12-Triaminocholan-24-ol"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00374	"7-(2-Bromoacetyl)-10-methylbenzo[g]pteridine-2,4(3H,10H)-dione"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00375	"Diaqua[N2,N2-bis[(carboxy-&kappa;O)methyl]-L-lysinato(3-)-&kappa;N2,&kappa;O]-nickelate(1-)"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00376	Porfirin derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00377	"Adenosine 5-(trihydrogen diphosphate), P-anhydride with phosphorothioic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00378	4-[(3-Methyl-2(3H)-benzothiazolylidene)methyl]quinoline	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00379	"3,5,6,7-tetrahydro-6-octyl-1,3,5,7-tetraoxo-benzo[1,2-c:4,5-c]dipyrrole-2(1H)-acetic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00380	"2-[10,15,20-Tris(4-methylphenyl)-21H,23H-porphin-5-yl]benzenamine"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00381	"Ruthenium(2+), bis(2,2-bipyridine-&kappa;N1,&kappa;N1)(dipyrido[3,2-a:2,3-c]phenazine-&kappa;N4,&kappa;N5)-, (OC-6-21)"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00382	"2-[(11aS)-1,3,4,11a-tetrahydro-6-oxo-2H-benzo[b]quinolizin-11(6H)-ylidene]-, (2Z)-acetic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00383	"2-[(3S)-2,3-dihydro-3-methyl-1-oxo-4(1H)-isoquinolinylidene]-, methyl ester, (2Z)-acetic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00384	"3,6-Diamino-9(10H)-acridinone"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00385	Anthraquinone derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00386	Irofulven derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00387	9-(Phenylamino)-4-acridinecarboxylic acid	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00388	"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"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00389	Tetraphenyl porphyrin (TPP) derivative	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00390	Methyl 3-(aminocarbonyl)-5-nitrobenzoate	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00391	"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"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00392	60-Fulleroacetic acid	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00393	"[3S-(3&alpha;,5&alpha;,9&beta;,11a&beta;)]-5-acetyloctahydro-7-oxo-3,6-Methano-1H,3H-pyrrolo[2,1-c][1,4,7]thiadiazonine-9-carboxylic acid"	.	.	.	.	.	.	.	.	.	.	.	.	.	.
DRG00394	Sinomenine	329.4	C19H23NO4	59	562	2.2	24	1	5	2	"InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1"	CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC	CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC	INYYVPJSBIVGPH-QHRIQVFBSA-N	"(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one"
DRG00395	Amatoxins	886.986	C39H54N10O12S	343.58	886.3643382	-4.6413	62	12	13	7	"InChI=1S/C39H54N10O12S/c1-4-17(2)31-36(59)42-12-29(54)43-25-16-62-38-21(20-7-5-6-8-22(20)46-38)10-23(33(56)41-13-30(55)47-31)44-37(60)32(18(3)27(52)15-50)48-35(58)26-9-19(51)14-49(26)39(61)24(11-28(40)53)45-34(25)57/h5-8,17-19,23-27,31-32,46,50-52H,4,9-16H2,1-3H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t17-,18-,19+,23-,24-,25-,26-,27-,31-,32-/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(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]c4ccccc34)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	RXGJTYFDKOHJHK-KFGVHZSZSA-N	.
DRG00396	5-Amino-2-Methyl-N-[(1r)-1-Naphthalen-1-Ylethyl]benzamide	304.4	C20H20N2O	55.1	410	4	23	2	2	3	"InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1"	CC1=C(C=C(C=C1)N)C(=O)N[C@H](C)C2=CC=CC3=CC=CC=C32	CC1=C(C=C(C=C1)N)C(=O)NC(C)C2=CC=CC3=CC=CC=C32	UVERBUNNCOKGNZ-CQSZACIVSA-N	5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
DRG00397	Cabazitaxel	835.9	C45H57NO14	202	1690	2.7	60	3	14	15	"InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/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)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-OAGWZNDDSA-N	"[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate"
DRG00398	D-Glucose	180.16	C6H12O6	110	151	-2.6	12	5	6	1	"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1"	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-GASJEMHNSA-N	"(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
DRG00399	"3-(4-Oxo-3,4-dihydroquinazolin-2-yl)propanoic acid"	218.21	C11H10N2O3	78.8	338	0.1	16	2	4	3	"InChI=1S/C11H10N2O3/c14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4H,5-6H2,(H,14,15)(H,12,13,16)"	C1=CC=C2C(=C1)C(=O)NC(=N2)CCC(=O)O	C1=CC=C2C(=C1)C(=O)NC(=N2)CCC(=O)O	HYSISEGNFBAVMJ-UHFFFAOYSA-N	3-(4-oxo-3H-quinazolin-2-yl)propanoic acid
DRG00400	N-(4-acetylphenyl)-5-chloro-2-hydroxybenzamide	289.71	C15H12ClNO3	66.4	366	3.6	20	2	3	3	"InChI=1S/C15H12ClNO3/c1-9(18)10-2-5-12(6-3-10)17-15(20)13-8-11(16)4-7-14(13)19/h2-8,19H,1H3,(H,17,20)"	CC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)Cl)O	CC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)Cl)O	WDGDNBKMLQQAQE-UHFFFAOYSA-N	N-(4-acetylphenyl)-5-chloro-2-hydroxybenzamide
DRG00401	5-formyl-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide	309.24	C15H10F3NO3	66.4	405	3.6	22	2	6	3	"InChI=1S/C15H10F3NO3/c16-15(17,18)10-2-4-11(5-3-10)19-14(22)12-7-9(8-20)1-6-13(12)21/h1-8,21H,(H,19,22)"	C1=CC(=CC=C1C(F)(F)F)NC(=O)C2=C(C=CC(=C2)C=O)O	C1=CC(=CC=C1C(F)(F)F)NC(=O)C2=C(C=CC(=C2)C=O)O	TWEKINRRQYBGSQ-UHFFFAOYSA-N	5-formyl-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
DRG00402	2-(2-Nitro-1H-imidazol-1-yl)acetic acid	171.11	C5H5N3O4	101	201	-0.4	12	1	5	2	"InChI=1S/C5H5N3O4/c9-4(10)3-7-2-1-6-5(7)8(11)12/h1-2H,3H2,(H,9,10)"	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)O	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)O	TYDGDUVFDYKZMY-UHFFFAOYSA-N	2-(2-nitroimidazol-1-yl)acetic acid
DRG00403	Fluconazole	306.27	C13H12F2N6O	81.6	358	0.4	22	1	7	5	"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2"	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	RFHAOTPXVQNOHP-UHFFFAOYSA-N	"2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol"
DRG00404	13-Aminomethyl-15-thiomatrin	293.48	C16H27N3S	18.51	293.1925689	1.8704	20	1	3	1	"InChI=1S/C16H27N3S/c1-17-12-8-14-13-5-3-7-18-6-2-4-11(16(13)18)10-19(14)15(20)9-12/h11-14,16-17H,2-10H2,1H3/t11-,12+,13+,14+,16+/m0/s1"	CN[C@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@@H]34)[C@H]2C1	CNC1CC(=S)N2CC3CCCN4CCCC(C34)C2C1	FBGUEFOJHHACIV-UTHRFFRBSA-N	.
DRG00405	10-Hydroxycamptothecin	364.4	C20H16N2O5	100	774	0.6	27	2	6	1	"InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1"	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O	HAWSQZCWOQZXHI-FQEVSTJZSA-N	"(19S)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione"
DRG00406	Monastrol	292.36	C14H16N2O3S	103	436	1.6	20	3	4	4	"InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)"	CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C	CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C	LOBCDGHHHHGHFA-UHFFFAOYSA-N	"ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate"
DRG00407	Combretastatin A4	316.3	C18H20O5	57.2	358	3.7	23	1	5	6	"InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-"	COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)O	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O	HVXBOLULGPECHP-WAYWQWQTSA-N	"2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol"
DRG00408	Salinomycin	751.011	C42H70O11	161.21	750.4918131	6.188	53	4	10	12	"InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1"	CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C	CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1	KQXDHUJYNAXLNZ-XQSDOZFQSA-N	.
DRG00409	"3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid"	169.136	C7H7NO4	74.68	169.0375077	-0.6139	12	1	3	3	"InChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12)"	O=C(O)CCN1C(=O)C=CC1=O	O=C(O)CCN1C(=O)C=CC1=O	IUTPJBLLJJNPAJ-UHFFFAOYSA-N	.
DRG00410	Gefitinib	446.9	C22H24ClFN4O3	68.7	545	4.1	31	1	8	8	"InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)"	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4	XGALLCVXEZPNRQ-UHFFFAOYSA-N	N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
DRG00411	"5-(4-Hydroxy-phenyl)-10,15,20-triphenylporphyrin"	630.751	C44H30N4O	77.59	630.2419616	11.0292	49	3	3	4	"InChI=1S/C44H30N4O/c49-32-18-16-31(17-19-32)44-39-26-24-37(47-39)42(29-12-6-2-7-13-29)35-22-20-33(45-35)41(28-10-4-1-5-11-28)34-21-23-36(46-34)43(30-14-8-3-9-15-30)38-25-27-40(44)48-38/h1-27,45,48-49H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-"	Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1	Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1	QMONKZRPMBDZDY-LWQDQPMZSA-N	.
DRG00412	Ortho carborane	134.158	C2H2B10	0	136.1087041	-3.2518	12	0	0	0	InChI=1S/C2H2B10/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2H	B1=B\B=B\B=B\C=C/B=B/B=B/1	B1=BB=BB=BC=CB=BB=B1	GJLPUBMCTFOXHD-UHFFFAOYSA-N	.
DRG00413	Etoposide	588.6	C29H32O13	161	969	0.6	42	3	13	5	"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1"	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	VJJPUSNTGOMMGY-MRVIYFEKSA-N	"(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one"
DRG00414	Vivotag 680 XL	1345.451	C55H54N5O23S6-5	455.12	1344.156127	3.4701	89	1	25	24	"InChI=1S/C55H59N5O23S6/c1-54(2)46(58(24-8-26-84(65,66)67)42-17-14-37-39(51(42)54)28-35(86(71,72)73)30-44(37)88(77,78)79)19-12-33(41-16-11-34(32-57-41)53(64)56-23-7-5-6-10-50(63)83-60-48(61)21-22-49(60)62)13-20-47-55(3,4)52-40-29-36(87(74,75)76)31-45(89(80,81)82)38(40)15-18-43(52)59(47)25-9-27-85(68,69)70/h11-20,28-32H,5-10,21-27H2,1-4H3,(H6-,56,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p-5"	CC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)cn2)=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21	CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)cn2)N(CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21	NHQVKERWOZCIBH-UHFFFAOYSA-I	.