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M  CHG  4   1   3   5  -1   6  -1   9  -1
M  ISO  1   1  68
M  END
> <PUBCHEM_COMPOUND_CID>
135390844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAABAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBUAAAHgAQCAAADSjBmAQxCMPAAgCIAiHSGAACAAAgAAAIiIGIAIiKYDKAkTGUYAAslgKYiAe87sCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[[4-[[(1S)-2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]carbamoyl]cyclohexyl]methylamino]-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-[[4-[[[(2S)-1-[[(5S)-5-carboxy-5-[[[[(1S)-1,3-dicarboxypropyl]amino]-oxomethyl]amino]pentyl]amino]-3-(2-naphthalenyl)-1-oxopropan-2-yl]amino]-oxomethyl]cyclohexyl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-[[4-[[(2<I>S</I>)-1-[[(5<I>S</I>)-5-carboxy-5-[[(1<I>S</I>)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-[[4-[[(2S)-1-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[[4-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamoylamino]-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-naphthalen-2-yl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclohexyl]methylamino]-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-[[4-[[(1S)-2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-keto-1-(2-naphthylmethyl)ethyl]carbamoyl]cyclohexyl]methylamino]-2-keto-ethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H71N9O16.Ga/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61;/h1-2,5-6,10-11,25,32,35,37-39H,3-4,7-9,12-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74);/q;+3/p-3/t32?,35?,37-,38-,39-;/m0./s1/i;1-2

> <PUBCHEM_IUPAC_INCHIKEY>
PAXMZYRHVDZFFV-DCZFPAOOSA-K

> <PUBCHEM_EXACT_MASS>
1106.40638

> <PUBCHEM_MOLECULAR_FORMULA>
C49H68GaN9O16

> <PUBCHEM_MOLECULAR_WEIGHT>
1107.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O.[Ga+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.[68Ga+3]

> <PUBCHEM_CACTVS_TPSA>
374

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1106.40638

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
35  19  6
65  25  6
71  26  6
42  50  8
42  51  8
50  55  8
51  57  8
55  58  8
55  63  8
57  58  8
58  64  8
63  67  8
64  68  8
67  68  8

$$$$
