PC-Compounds ::= { { id { id cid 608124 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 15, 20, 17, 30, 17, 18, 10, 11, 23, 12, 18, 29, 8, 9, 11, 10, 13, 12, 21, 22, 14, 17, 24, 25, 15, 26, 16, 27, 16, 28, 19, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 47175, 10, -4 }, { 64103, 10, -4 }, { 63638, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 60531, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 79939, 10, -4 }, { 5696, 10, -3 }, { 60066, 10, -4 }, { 2, 10, 0 }, { 72679, 10, -4 }, { 71035, 10, -4 }, { 66029, 10, -4 }, { 55062, 10, -4 }, { 56706, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 69705, 10, -4 }, { 91139, 10, -4 }, { 65959, 10, -4 }, { 61992, 10, -4 }, { 54173, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -8754, 10, -4 }, { -27414, 10, -4 }, { -10094, 10, -4 }, { 21127, 10, -4 }, { -26801, 10, -4 }, { 15747, 10, -4 }, { -10707, 10, -4 }, { -13754, 10, -4 }, { -1202, 10, -4 }, { -23754, 10, -4 }, { -18754, 10, -4 }, { 6241, 10, -4 }, { -8754, 10, -4 }, { -28754, 10, -4 }, { -13754, 10, -4 }, { -23754, 10, -4 }, { -18754, 10, -4 }, { 2319, 10, -3 }, { 32695, 10, -4 }, { -13754, 10, -4 }, { -4122, 10, -4 }, { 3677, 10, -4 }, { -32695, 10, -4 }, { 9162, 10, -4 }, { 1362, 10, -4 }, { -2554, 10, -4 }, { -34954, 10, -4 }, { -26854, 10, -4 }, { 17025, 10, -4 }, { -27414, 10, -4 }, { 30769, 10, -4 }, { 38588, 10, -4 }, { 34621, 10, -4 }, { -8385, 10, -4 }, { -16854, 10, -4 }, { -19124, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 10, 13, 14, 15 }, aid2 { 10, 11, 8, 11, 10, 13, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2015.09.10" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 374, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07338000000000000000000000000000001600000003000 0000000000005801F000001E00100800000C0CC19E0632CEF2C99600A80325F25C048288202722 200899A1BE6CD80E26F2C4B5BB84712864D611D8F907B8D9F39E80400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-acetamidoethyl)-5-methoxy-1H-indole-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 "2021.05.07" }, value sval "3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxyl ic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(1 1)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JISUWGUTYVGVCN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.11100700" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H16N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 914, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.11100700" } }, count { heavy-atom 20, 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 } } }