154572876
  -OEChem-06292407182D

127126  0     1  0  0  0  0  0999 V2000
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M  CHG  6   1   3   2  -1   5  -1   8  -1  10  -1 127   1
M  ISO  1   1  68
M  END
> <PUBCHEM_COMPOUND_CID>
154572876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
33

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vgAAAAABAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADCzBmAQxDoPAAgCIAiHSGACCAAAgIAAIiIGODIiKZjKAkTOUcAhu1hOYiAe87uCOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[5-[3-[[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxo-hexyl]amino]-3-oxo-propyl]-2-oxido-phenyl]methyl-[2-[[5-(2-carboxyethyl)-2-oxido-phenyl]methyl-(carboxylatomethyl)amino]ethyl]amino]acetate;gallium-68(3+);hydron

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5-[3-[[6-[[(5S)-5-carboxy-5-[[[[(1S)-1,3-dicarboxypropyl]amino]-oxomethyl]amino]pentyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2-oxidophenyl]methyl-[2-[[5-(2-carboxyethyl)-2-oxidophenyl]methyl-(carboxylatomethyl)amino]ethyl]amino]acetate;gallium-68(3+);hydron

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[5-[3-[[6-[[(5<I>S</I>)-5-carboxy-5-[[(1<I>S</I>)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2-oxidophenyl]methyl-[2-[[5-(2-carboxyethyl)-2-oxidophenyl]methyl-(carboxylatomethyl)amino]ethyl]amino]acetate;gallium-68(3+);hydron

> <PUBCHEM_IUPAC_NAME>
2-[[5-[3-[[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2-oxidophenyl]methyl-[2-[[5-(2-carboxyethyl)-2-oxidophenyl]methyl-(carboxylatomethyl)amino]ethyl]amino]acetate;gallium-68(3+);hydron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[5-[3-[[6-[[(5S)-5-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamoylamino]-6-oxidanyl-6-oxidanylidene-hexyl]amino]-6-oxidanylidene-hexyl]amino]-3-oxidanylidene-propyl]-2-oxidanidyl-phenyl]methyl-[2-[[5-(3-hydroxy-3-oxopropyl)-2-oxidanidyl-phenyl]methyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate;gallium-68(3+);hydron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-[3-[[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-keto-hexyl]amino]-3-keto-propyl]-2-oxido-benzyl]-[2-[[5-(2-carboxyethyl)-2-oxido-benzyl]-(carboxylatomethyl)amino]ethyl]amino]acetate;gallium-68(3+);hydron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H62N6O17.Ga/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);/q;+3/p-3/t32-,33-;/m0./s1/i;1-2

> <PUBCHEM_IUPAC_INCHIKEY>
AEBYHKKMCWUMKX-LNTZDJBBSA-K

> <PUBCHEM_EXACT_MASS>
1011.32165

> <PUBCHEM_MOLECULAR_FORMULA>
C44H59GaN6O17

> <PUBCHEM_MOLECULAR_WEIGHT>
1011.9

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 154572876

> <PUBCHEM_OPENEYE_CAN_SMILES>
[H+].C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)[O-])CC(=O)[O-])CC(=O)[O-])[O-].[Ga+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H+].C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)[O-])CC(=O)[O-])CC(=O)[O-])[O-].[68Ga+3]

> <PUBCHEM_CACTVS_TPSA>
381

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1011.32165

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
34  22  6
62  24  6
32  43  8
32  46  8
38  48  8
38  52  8
41  43  8
41  51  8
46  53  8
48  50  8
50  59  8
51  53  8
52  60  8
59  60  8

$$$$
