PC-Compound ::= { id { id cid 10276395 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 34, 34, 34 }, aid2 { 15, 19, 32, 34, 26, 32, 33, 53, 33, 12, 17, 36, 13, 17, 17, 32, 43, 20, 26, 44, 25, 26, 45, 13, 14, 16, 15, 35, 18, 18, 37, 38, 21, 22, 23, 24, 23, 39, 24, 40, 41, 42, 27, 29, 28, 46, 30, 33, 31, 47, 31, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 97942, 10, -4 }, { 164221, 10, -4 }, { 54641, 10, -4 }, { 149221, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 133385, 10, -4 }, { 133385, 10, -4 }, { 149221, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 139221, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 154221, 10, -4 }, { 2866, 10, -3 }, { 169221, 10, -4 }, { 115263, 10, -4 }, { 135311, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 152321, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 163852, 10, -4 }, { 172321, 10, -4 }, { 174591, 10, -4 }, { 2, 10, 0 } }, y { { 306, 10, -3 }, { -156, 10, -2 }, { -194, 10, -3 }, { -2426, 10, -3 }, { 1806, 10, -3 }, { 1806, 10, -3 }, { 1108, 10, -4 }, { -14987, 10, -4 }, { -694, 10, -3 }, { -1694, 10, -3 }, { -1694, 10, -3 }, { -194, 10, -3 }, { -1194, 10, -3 }, { 306, 10, -3 }, { -194, 10, -3 }, { -1694, 10, -3 }, { -694, 10, -3 }, { -1194, 10, -3 }, { -194, 10, -3 }, { -1194, 10, -3 }, { 306, 10, -3 }, { -1194, 10, -3 }, { -194, 10, -3 }, { -1694, 10, -3 }, { -1194, 10, -3 }, { -1194, 10, -3 }, { -194, 10, -3 }, { 306, 10, -3 }, { -1694, 10, -3 }, { -194, 10, -3 }, { -1194, 10, -3 }, { -156, 10, -2 }, { 1306, 10, -3 }, { -2426, 10, -3 }, { 926, 10, -3 }, { 7001, 10, -4 }, { -2314, 10, -3 }, { -1504, 10, -3 }, { 926, 10, -3 }, { -1504, 10, -3 }, { 116, 10, -3 }, { -2314, 10, -3 }, { -157, 10, -3 }, { -2314, 10, -3 }, { -2314, 10, -3 }, { 116, 10, -3 }, { -2314, 10, -3 }, { 116, 10, -3 }, { -1504, 10, -3 }, { -2736, 10, -3 }, { -2963, 10, -3 }, { -2116, 10, -3 }, { 2426, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 12, 12, 13, 14, 15, 16, 19, 19, 20, 20, 21, 22, 25, 25, 27, 28, 29, 30 }, aid2 { 12, 17, 13, 17, 13, 14, 16, 15, 18, 18, 21, 22, 23, 24, 23, 24, 27, 29, 28, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 731, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB8000000000000000000000000000001600000003060C0 00000000005801F400001E00100800000C0C819E0233DEB6C99600A80324F27C0082882DA532A0 099921367CD98C6EB2C4BD9B967928EED51B48F9A7BCD8238E0040004200000020008000840000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]ph enyl]carbamoylamino]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]a nilino]-oxomethyl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]ph enyl]carbamoylamino]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]ph enyl]carbamoylamino]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-[[4-[[2-(carbomethoxyamino)-3H-benzimidazol-5-yl]oxy]pheny l]carbamoylamino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H19N5O6/c1-33-23(32)28-21-26-18-10-9-17(12-19(18 )27-21)34-16-7-5-14(6-8-16)24-22(31)25-15-4-2-3-13(11-15)20(29)30/h2-12H,1H3,( H,29,30)(H2,24,25,31)(H2,26,27,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "GUDLICATRRESCW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 461133533, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H19N5O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 46142686, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC(= C4)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC(= C4)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 155, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 461133533, 10, -6 } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } }