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 28 56  1  0  0  0  0
 28128  1  0  0  0  0
 29 57  1  0  0  0  0
 29 62  1  0  0  0  0
 29 74  1  0  0  0  0
 30 59  1  0  0  0  0
 30 68  1  0  0  0  0
 30 78  1  0  0  0  0
 54 31  1  6  0  0  0
 31 70  1  0  0  0  0
 31138  1  0  0  0  0
 60 32  1  6  0  0  0
 32 76  1  0  0  0  0
 32149  1  0  0  0  0
 72 33  1  1  0  0  0
 33 73  1  0  0  0  0
 33153  1  0  0  0  0
 34 69  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
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 35159  1  0  0  0  0
 35160  1  0  0  0  0
 36 38  1  1  0  0  0
 36 43  1  0  0  0  0
 36 99  1  0  0  0  0
 37 39  1  6  0  0  0
 37 41  1  0  0  0  0
 37100  1  0  0  0  0
 38 40  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 39 42  1  0  0  0  0
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 39104  1  0  0  0  0
 40 46  1  0  0  0  0
 40105  1  0  0  0  0
 40106  1  0  0  0  0
 42 47  1  0  0  0  0
 42 51  2  0  0  0  0
 44 49  1  0  0  0  0
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 44108  1  1  0  0  0
 45 48  1  0  0  0  0
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 45110  1  0  0  0  0
 46 55  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47 52  1  0  0  0  0
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 49 64  1  0  0  0  0
 49114  1  0  0  0  0
 50 63  1  0  0  0  0
 50115  1  0  0  0  0
 50116  1  0  0  0  0
 51117  1  0  0  0  0
 52 67  2  0  0  0  0
 54 58  1  0  0  0  0
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 54119  1  0  0  0  0
 55120  1  0  0  0  0
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 61130  1  0  0  0  0
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 62131  1  0  0  0  0
 62132  1  0  0  0  0
 63 80  2  0  0  0  0
 63 81  1  0  0  0  0
 64133  1  0  0  0  0
 64134  1  0  0  0  0
 64135  1  0  0  0  0
 65136  1  0  0  0  0
 65137  1  0  0  0  0
 66139  1  0  0  0  0
 66140  1  0  0  0  0
 67 77  1  0  0  0  0
 67141  1  0  0  0  0
 68 76  1  0  0  0  0
 68142  1  0  0  0  0
 68143  1  0  0  0  0
 69144  1  0  0  0  0
 69145  1  0  0  0  0
 71 82  1  0  0  0  0
 71146  1  0  0  0  0
 71147  1  0  0  0  0
 72 79  1  0  0  0  0
 72 83  1  0  0  0  0
 72148  1  0  0  0  0
 74 89  1  0  0  0  0
 74150  1  0  0  0  0
 74151  1  0  0  0  0
 75 77  2  0  0  0  0
 75152  1  0  0  0  0
 77154  1  0  0  0  0
 78 90  1  0  0  0  0
 78155  1  0  0  0  0
 78156  1  0  0  0  0
 79 86  1  0  0  0  0
 79157  1  0  0  0  0
 80 87  1  0  0  0  0
 80161  1  0  0  0  0
 81 88  2  0  0  0  0
 81162  1  0  0  0  0
 82 91  2  0  0  0  0
 82 92  1  0  0  0  0
 83163  1  0  0  0  0
 83164  1  0  0  0  0
 84 94  1  0  0  0  0
 84165  1  0  0  0  0
 84166  1  0  0  0  0
 85 95  1  0  0  0  0
 85167  1  0  0  0  0
 85168  1  0  0  0  0
 86169  1  0  0  0  0
 86170  1  0  0  0  0
 86171  1  0  0  0  0
 87 93  2  0  0  0  0
 87172  1  0  0  0  0
 88 93  1  0  0  0  0
 88173  1  0  0  0  0
 91 96  1  0  0  0  0
 91174  1  0  0  0  0
 92 97  2  0  0  0  0
 92175  1  0  0  0  0
 93176  1  0  0  0  0
 96 98  2  0  0  0  0
 96178  1  0  0  0  0
 97 98  1  0  0  0  0
 97179  1  0  0  0  0
 98181  1  0  0  0  0
M  CHG  4   1   3  15  -1  17  -1  21  -1
M  ISO  1   1 111
M  END
> <PUBCHEM_COMPOUND_CID>
49800006

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
25

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBgAAAAAAEAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADDzl3ga+yPPJkgCoAzX3XACCgCAxAiAI2aG4ZJgKcPbAkbGUYAhntgDYyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;indium-111(3+)

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-oxomethyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;indium-111(3+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[[2-[[(2<I>R</I>)-1-[[(4<I>R</I>,7<I>S</I>,10<I>S</I>,13<I>R</I>,16<I>S</I>,19<I>R</I>)-10-(4-aminobutyl)-16-benzyl-4-[[(2<I>R</I>,3<I>R</I>)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1<I>R</I>)-1-hydroxyethyl]-13-(1<I>H</I>-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;indium-111(3+)

> <PUBCHEM_IUPAC_NAME>
2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;indium-111(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-4-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]carbamoyl]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-[2-[2-hydroxy-2-oxoethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate;indium-111(3+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-methylol-propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-ethyl]-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;indium-111(3+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C63H87N13O19S2.In/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50;/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88);/q;+3/p-3/t37-,38-,44+,45-,46+,47-,48-,49+,50+,56+;/m1./s1/i;1-4

> <PUBCHEM_IUPAC_INCHIKEY>
ONJXCGCIKIYAPL-MLRSDOHDSA-K

> <PUBCHEM_EXACT_MASS>
1501.44989

> <PUBCHEM_MOLECULAR_FORMULA>
C63H84InN13O19S2

> <PUBCHEM_MOLECULAR_WEIGHT>
1502.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[111In+3]

> <PUBCHEM_CACTVS_TPSA>
553

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1501.44989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
98

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
79  12  5
27  51  8
27  52  8
54  31  6
60  32  6
72  33  5
36  38  5
37  39  6
42  47  8
42  51  8
44  108  5
45  50  5
47  52  8
47  61  8
52  67  8
56  73  6
49  6  5
61  75  8
63  80  8
63  81  8
67  77  8
75  77  8
80  87  8
81  88  8
82  91  8
82  92  8
87  93  8
88  93  8
91  96  8
92  97  8
96  98  8
97  98  8

$$$$
