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  9 58  2  0  0  0  0
 10 60  1  0  0  0  0
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 14 65  2  0  0  0  0
 71 15  1  1  0  0  0
 15178  1  0  0  0  0
 16 69  2  0  0  0  0
 17 76  2  0  0  0  0
 18 88  2  0  0  0  0
 95 19  1  1  0  0  0
 19193  1  0  0  0  0
 20 99  1  0  0  0  0
 20194  1  0  0  0  0
 21 35  1  0  0  0  0
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 21 43  1  0  0  0  0
 22 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 44  1  0  0  0  0
 23 38  1  0  0  0  0
 23 40  1  0  0  0  0
 23 45  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 50 25  1  6  0  0  0
 25135  1  0  0  0  0
 26 49  1  0  0  0  0
 26 55  1  0  0  0  0
 26139  1  0  0  0  0
 27 48  1  0  0  0  0
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 27142  1  0  0  0  0
 28 53  1  0  0  0  0
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 28149  1  0  0  0  0
 62 29  1  6  0  0  0
 29 65  1  0  0  0  0
 29150  1  0  0  0  0
 30 64  1  0  0  0  0
 30 66  1  0  0  0  0
 30151  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31156  1  0  0  0  0
 32 76  1  0  0  0  0
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 32160  1  0  0  0  0
 33 88  1  0  0  0  0
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 33177  1  0  0  0  0
 34 78  1  0  0  0  0
 34180  1  0  0  0  0
 34181  1  0  0  0  0
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 35104  1  0  0  0  0
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 36106  1  0  0  0  0
 36107  1  0  0  0  0
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 38110  1  0  0  0  0
 38111  1  0  0  0  0
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 39112  1  0  0  0  0
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 40114  1  0  0  0  0
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 46127  1  0  0  0  0
 48 52  1  6  0  0  0
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 48128  1  0  0  0  0
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 50130  1  0  0  0  0
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 51132  1  0  0  0  0
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 71152  1  0  0  0  0
 72153  1  0  0  0  0
 73 85  2  0  0  0  0
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 74 87  1  0  0  0  0
 75154  1  0  0  0  0
 75155  1  0  0  0  0
 77 83  1  0  0  0  0
 77 88  1  6  0  0  0
 77157  1  0  0  0  0
 78158  1  0  0  0  0
 78159  1  0  0  0  0
 79 84  1  0  0  0  0
 79 91  2  0  0  0  0
 80 90  1  0  0  0  0
 80161  1  0  0  0  0
 81 92  1  0  0  0  0
 81162  1  0  0  0  0
 82163  1  0  0  0  0
 82164  1  0  0  0  0
 82165  1  0  0  0  0
 83166  1  0  0  0  0
 83167  1  0  0  0  0
 84 94  1  0  0  0  0
 84 96  2  0  0  0  0
 85 93  1  0  0  0  0
 85168  1  0  0  0  0
 86 97  1  0  0  0  0
 86169  1  0  0  0  0
 87 98  2  0  0  0  0
 87170  1  0  0  0  0
 89 95  1  0  0  0  0
 89 99  1  0  0  0  0
 89171  1  0  0  0  0
 90 93  2  0  0  0  0
 90172  1  0  0  0  0
 91100  1  0  0  0  0
 91173  1  0  0  0  0
 92 94  2  0  0  0  0
 92174  1  0  0  0  0
 93175  1  0  0  0  0
 94176  1  0  0  0  0
 95103  1  0  0  0  0
 95179  1  0  0  0  0
 96101  1  0  0  0  0
 96182  1  0  0  0  0
 97102  2  0  0  0  0
 97183  1  0  0  0  0
 98102  1  0  0  0  0
 98184  1  0  0  0  0
 99185  1  0  0  0  0
 99186  1  0  0  0  0
100101  2  0  0  0  0
100187  1  0  0  0  0
101188  1  0  0  0  0
102189  1  0  0  0  0
103190  1  0  0  0  0
103191  1  0  0  0  0
103192  1  0  0  0  0
M  CHG  4   1   3   6  -1   7  -1  10  -1
M  ISO  1   1  68
M  END
> <PUBCHEM_COMPOUND_CID>
135391021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBgAAABAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFjB9AAAHgQQCAAADDzl3ga+yPPJkgCoAzX3XACCgCAxAiAI2aG4ZJgKcPbAkbGUYAhntgDYyAcYicCOgAACAAASAAAAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-16-(1-naphthylmethyl)-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]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[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)-16-(1-naphthalenylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[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)-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)-16-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[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)-16-(naphthalen-1-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate;gallium-68(3+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-methylol-propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-16-(1-naphthylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-ethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C69H94N14O17S2.Ga/c1-42(85)55(39-84)76-68(99)57-41-102-101-40-56(77-64(95)52(31-44-13-4-3-5-14-44)72-58(87)35-80-23-25-81(36-59(88)89)27-29-83(38-61(92)93)30-28-82(26-24-80)37-60(90)91)67(98)75-53(32-46-17-12-16-45-15-6-7-18-48(45)46)66(97)74-54(33-47-34-71-50-20-9-8-19-49(47)50)65(96)73-51(21-10-11-22-70)63(94)79-62(43(2)86)69(100)78-57;/h3-9,12-20,34,42-43,51-57,62,71,84-86H,10-11,21-33,35-41,70H2,1-2H3,(H,72,87)(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,77,95)(H,78,100)(H,79,94)(H,88,89)(H,90,91)(H,92,93);/q;+3/p-3/t42-,43-,51+,52-,53+,54-,55-,56+,57+,62+;/m1./s1/i;1-2

> <PUBCHEM_IUPAC_INCHIKEY>
WLCSPWJAQXJSCS-ZALMWWTDSA-K

> <PUBCHEM_EXACT_MASS>
1519.54078

> <PUBCHEM_MOLECULAR_FORMULA>
C69H91GaN14O17S2

> <PUBCHEM_MOLECULAR_WEIGHT>
1520.6

> <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=CC5=CC=CC=C54)NC(=O)C(CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CCN(CC7)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[Ga+3]

> <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=CC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CCN(CC7)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[68Ga+3]

> <PUBCHEM_CACTVS_TPSA>
519

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1519.54078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
103

> <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>
100  101  8
71  15  5
95  19  5
50  25  6
62  29  6
31  72  8
31  73  8
89  33  5
48  52  6
49  51  5
53  61  5
59  68  8
59  72  8
66  146  5
68  73  8
68  80  8
70  79  8
70  81  8
73  85  8
74  86  8
74  87  8
77  88  6
79  84  8
79  91  8
80  90  8
81  92  8
84  94  8
84  96  8
85  93  8
86  97  8
87  98  8
90  93  8
91  100  8
92  94  8
96  101  8
97  102  8
98  102  8

$$$$
