PC-Compounds ::= { { id { id cid 67720008 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 18, 62, 18, 32, 33, 32, 10, 11, 12, 15, 29, 32, 8, 9, 10, 13, 14, 40, 11, 16, 18, 17, 15, 41, 42, 21, 23, 22, 24, 43, 44, 19, 45, 20, 46, 20, 47, 48, 25, 49, 26, 50, 27, 51, 28, 52, 30, 53, 31, 54, 30, 55, 31, 56, 57, 58, 59, 60, 61, 34, 63, 64, 35, 36, 37, 65, 38, 66, 39, 67, 39, 68, 69 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 67619, 10, -4 }, { 70279, 10, -4 }, { 42746, 10, -4 }, { 29854, 10, -4 }, { 46783, 10, -4 }, { 46318, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 58379, 10, -4 }, { 43211, 10, -4 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 672, 10, -2 }, { 33426, 10, -4 }, { 58047, 10, -4 }, { 46318, 10, -4 }, { 7569, 10, -3 }, { 26747, 10, -4 }, { 66537, 10, -4 }, { 39639, 10, -4 }, { 56103, 10, -4 }, { 75358, 10, -4 }, { 29854, 10, -4 }, { 39639, 10, -4 }, { 36067, 10, -4 }, { 39174, 10, -4 }, { 48959, 10, -4 }, { 32496, 10, -4 }, { 52066, 10, -4 }, { 35602, 10, -4 }, { 45387, 10, -4 }, { 54768, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 67406, 10, -4 }, { 315, 10, -2 }, { 52578, 10, -4 }, { 52384, 10, -4 }, { 81159, 10, -4 }, { 20681, 10, -4 }, { 66331, 10, -4 }, { 41565, 10, -4 }, { 54824, 10, -4 }, { 62169, 10, -4 }, { 57381, 10, -4 }, { 80622, 10, -4 }, { 25713, 10, -4 }, { 73819, 10, -4 }, { 32242, 10, -4 }, { 30598, 10, -4 }, { 531, 10, -2 }, { 26429, 10, -4 }, { 58132, 10, -4 }, { 31461, 10, -4 }, { 47313, 10, -4 } }, y { { 14072, 10, -4 }, { 2916, 10, -3 }, { -28717, 10, -4 }, { -1715, 10, -3 }, { 14685, 10, -4 }, { -11769, 10, -4 }, { 30779, 10, -4 }, { 40284, 10, -4 }, { 27732, 10, -4 }, { 22732, 10, -4 }, { 17732, 10, -4 }, { 5179, 10, -4 }, { 45569, 10, -4 }, { 47728, 10, -4 }, { -2264, 10, -4 }, { 32732, 10, -4 }, { 12732, 10, -4 }, { 22732, 10, -4 }, { 27732, 10, -4 }, { 17732, 10, -4 }, { 40859, 10, -4 }, { 45665, 10, -4 }, { 55563, 10, -4 }, { 57233, 10, -4 }, { 46144, 10, -4 }, { 53108, 10, -4 }, { 60848, 10, -4 }, { 64676, 10, -4 }, { -13831, 10, -4 }, { 56138, 10, -4 }, { 62614, 10, -4 }, { -19212, 10, -4 }, { -3616, 10, -3 }, { -45665, 10, -4 }, { -47728, 10, -4 }, { -53108, 10, -4 }, { -57233, 10, -4 }, { -62614, 10, -4 }, { -64676, 10, -4 }, { 36459, 10, -4 }, { 3, 10, -2 }, { 81, 10, -2 }, { 2615, 10, -4 }, { -5184, 10, -4 }, { 38932, 10, -4 }, { 6532, 10, -4 }, { 30832, 10, -4 }, { 14632, 10, -4 }, { 34662, 10, -4 }, { 39772, 10, -4 }, { 58484, 10, -4 }, { 58511, 10, -4 }, { 43223, 10, -4 }, { 5183, 10, -3 }, { 67044, 10, -4 }, { 70569, 10, -4 }, { -19898, 10, -4 }, { -1511, 10, -3 }, { -7764, 10, -4 }, { 59414, 10, -4 }, { 67228, 10, -4 }, { 14072, 10, -4 }, { -31281, 10, -4 }, { -3908, 10, -3 }, { -43113, 10, -4 }, { -5183, 10, -3 }, { -58511, 10, -4 }, { -67228, 10, -4 }, { -70569, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 9, 9, 11, 13, 13, 14, 14, 16, 17, 19, 21, 22, 23, 24, 25, 26, 27, 28, 34, 34, 35, 36, 37, 38 }, aid2 { 10, 11, 9, 10, 11, 16, 17, 21, 23, 22, 24, 19, 20, 20, 25, 26, 27, 28, 30, 31, 30, 31, 35, 36, 37, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 769, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07F38000000000000000000000000000001600000003060 C180000000005801F400001E00000800000D08E19E0632C8F30C1600A80324F25C048280202702 2008D821B86CD80A66F2C0B5B99C710864C601D8F90798D9F39E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-benzhydryl-1-[2-[benzyloxycarbonyl(methyl)amino]ethyl]in dole-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(diphenylmethyl)-1-[2-[methyl(phenylmethoxycarbonyl)amin o]ethyl]-2-indolecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-benzhydryl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethy l]indole-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-benzhydryl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethy l]indole-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(diphenylmethyl)-1-[2-[methyl(phenylmethoxycarbonyl)amin o]ethyl]indole-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-benzhydryl-1-[2-[carbobenzoxy(methyl)amino]ethyl]indole- 2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C33H30N2O4/c1-34(33(38)39-23-24-13-5-2-6-14-24)21 -22-35-28-20-12-11-19-27(28)30(31(35)32(36)37)29(25-15-7-3-8-16-25)26-17-9-4-1 0-18-26/h2-20,29H,21-23H2,1H3,(H,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DVWKNUBRACZILP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 66, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "518.22055744" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H30N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "518.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CCN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3)C4=CC=CC=C4)C( =O)OCC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CCN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3)C4=CC=CC=C4)C( =O)OCC5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 718, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "518.22055744" } }, count { heavy-atom 39, 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 -1 } } }