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 22100  2  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 45  1  0  0  0  0
 24 39  1  0  0  0  0
 24 41  1  0  0  0  0
 24 46  1  0  0  0  0
 25 40  1  0  0  0  0
 25 42  1  0  0  0  0
 25 47  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 51 27  1  6  0  0  0
 27129  1  0  0  0  0
 28 50  1  0  0  0  0
 28 60  1  0  0  0  0
 28138  1  0  0  0  0
 29 52  1  0  0  0  0
 29 68  1  0  0  0  0
 29140  1  0  0  0  0
 30 63  1  0  0  0  0
 30 66  1  0  0  0  0
 30145  1  0  0  0  0
 31 64  1  0  0  0  0
 65 31  1  6  0  0  0
 31148  1  0  0  0  0
 32 61  1  0  0  0  0
 32 72  1  0  0  0  0
 32149  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33156  1  0  0  0  0
 34 77  1  0  0  0  0
 34 80  1  0  0  0  0
 34159  1  0  0  0  0
 35 78  1  0  0  0  0
 35173  1  0  0  0  0
 35174  1  0  0  0  0
 36 89  1  0  0  0  0
 94 36  1  1  0  0  0
 36178  1  0  0  0  0
 37 39  1  0  0  0  0
 37102  1  0  0  0  0
 37103  1  0  0  0  0
 38 40  1  0  0  0  0
 38104  1  0  0  0  0
 38105  1  0  0  0  0
 39106  1  0  0  0  0
 39107  1  0  0  0  0
 40108  1  0  0  0  0
 40109  1  0  0  0  0
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 41110  1  0  0  0  0
 41111  1  0  0  0  0
 42 44  1  0  0  0  0
 42112  1  0  0  0  0
 42113  1  0  0  0  0
 43114  1  0  0  0  0
 43115  1  0  0  0  0
 44116  1  0  0  0  0
 44117  1  0  0  0  0
 45 49  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
 46 56  1  0  0  0  0
 46120  1  0  0  0  0
 46121  1  0  0  0  0
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 47122  1  0  0  0  0
 47123  1  0  0  0  0
 48 59  1  0  0  0  0
 48124  1  0  0  0  0
 48125  1  0  0  0  0
 50 53  1  1  0  0  0
 50 63  1  0  0  0  0
 50126  1  0  0  0  0
 51 58  1  0  0  0  0
 51 64  1  0  0  0  0
 51127  1  0  0  0  0
 52 54  1  6  0  0  0
 52 60  1  0  0  0  0
 52128  1  0  0  0  0
 53 55  1  0  0  0  0
 53130  1  0  0  0  0
 53131  1  0  0  0  0
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 61139  1  0  0  0  0
 62 69  1  0  0  0  0
 62 74  2  0  0  0  0
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 65142  1  0  0  0  0
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 66141  1  1  0  0  0
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 67143  1  0  0  0  0
 67144  1  0  0  0  0
 69 75  1  0  0  0  0
 69 81  2  0  0  0  0
 70 79  1  0  0  0  0
 70146  1  0  0  0  0
 70147  1  0  0  0  0
 71 82  1  0  0  0  0
 71150  1  0  0  0  0
 73 84  2  0  0  0  0
 73 85  1  0  0  0  0
 74151  1  0  0  0  0
 75 83  2  0  0  0  0
 76152  1  0  0  0  0
 76153  1  0  0  0  0
 78154  1  0  0  0  0
 78155  1  0  0  0  0
 79 90  2  0  0  0  0
 79 91  1  0  0  0  0
 80 86  1  0  0  0  0
 80 89  1  6  0  0  0
 80157  1  0  0  0  0
 81 87  1  0  0  0  0
 81158  1  0  0  0  0
 82160  1  0  0  0  0
 82161  1  0  0  0  0
 82162  1  0  0  0  0
 83 88  1  0  0  0  0
 83163  1  0  0  0  0
 84 92  1  0  0  0  0
 84166  1  0  0  0  0
 85 93  2  0  0  0  0
 85167  1  0  0  0  0
 86164  1  0  0  0  0
 86165  1  0  0  0  0
 87 88  2  0  0  0  0
 87168  1  0  0  0  0
 88169  1  0  0  0  0
 90 96  1  0  0  0  0
 90170  1  0  0  0  0
 91 97  2  0  0  0  0
 91171  1  0  0  0  0
 92 95  2  0  0  0  0
 92175  1  0  0  0  0
 93 95  1  0  0  0  0
 93176  1  0  0  0  0
 94 98  1  0  0  0  0
 94100  1  0  0  0  0
 94177  1  0  0  0  0
 95179  1  0  0  0  0
 96 99  2  0  0  0  0
 96180  1  0  0  0  0
 97 99  1  0  0  0  0
 97181  1  0  0  0  0
 98101  1  0  0  0  0
 98182  1  0  0  0  0
101183  1  0  0  0  0
101184  1  0  0  0  0
101185  1  0  0  0  0
M  CHG  4   1   3   5  -1   6  -1   9  -1
M  ISO  1   1  68
M  END
> <PUBCHEM_COMPOUND_CID>
131634491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBgAAABAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADDzl3ga+zvPJkgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhn9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-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-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-oxomethyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-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-[[(1<I>S</I>,2<I>R</I>)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1<I>R</I>)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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]-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-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-4-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]carbamoyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-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)-4-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-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]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C65H90N14O19S2.Ga/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1-2

> <PUBCHEM_IUPAC_INCHIKEY>
XBJPSVQFCQFGDC-WSCOIBMGSA-K

> <PUBCHEM_EXACT_MASS>
1499.49931

> <PUBCHEM_MOLECULAR_FORMULA>
C65H87GaN14O19S2

> <PUBCHEM_MOLECULAR_WEIGHT>
1500.5

> <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=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(C(C)O)C(=O)O)O.[Ga+3]

> <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=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O.[68Ga+3]

> <PUBCHEM_CACTVS_TPSA>
557

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1499.49931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
101

> <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>
71  15  5
98  19  5
51  27  6
65  31  6
33  74  8
33  75  8
94  36  5
50  53  5
52  54  6
61  70  5
62  69  8
62  74  8
66  141  5
69  75  8
69  81  8
73  84  8
73  85  8
75  83  8
79  90  8
79  91  8
80  89  6
81  87  8
83  88  8
84  92  8
85  93  8
87  88  8
90  96  8
91  97  8
92  95  8
93  95  8
96  99  8
97  99  8

$$$$
