PC-Compounds ::= { { id { id cid 71571534 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 19, 19, 20, 20, 22, 22, 23 }, aid2 { 18, 21, 41, 21, 6, 10, 28, 17, 18, 8, 9, 8, 10, 11, 13, 12, 24, 25, 16, 15, 26, 27, 14, 18, 29, 30, 31, 17, 19, 21, 32, 33, 34, 35, 36, 20, 22, 37, 23, 38, 23, 39, 40 }, order { double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 62619, 10, -4 }, { 106665, 10, -4 }, { 93813, 10, -4 }, { 67094, 10, -4 }, { 46783, 10, -4 }, { 59674, 10, -4 }, { 73701, 10, -4 }, { 63758, 10, -4 }, { 49889, 10, -4 }, { 75763, 10, -4 }, { 80405, 10, -4 }, { 46783, 10, -4 }, { 58772, 10, -4 }, { 3732, 10, -3 }, { 90183, 10, -4 }, { 84892, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 96887, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 82738, 10, -4 }, { 75153, 10, -4 }, { 66436, 10, -4 }, { 64147, 10, -4 }, { 55682, 10, -4 }, { 53398, 10, -4 }, { 8785, 10, -3 }, { 95435, 10, -4 }, { 8236, 10, -3 }, { 90551, 10, -4 }, { 87423, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 110822, 10, -4 } }, y { { -1997, 10, -3 }, { 18358, 10, -4 }, { 2997, 10, -3 }, { -706, 10, -3 }, { -28017, 10, -4 }, { -355, 10, -4 }, { 7711, 10, -4 }, { 8773, 10, -4 }, { -2418, 10, -4 }, { -2075, 10, -4 }, { 1513, 10, -3 }, { -11923, 10, -4 }, { 17442, 10, -4 }, { -1497, 10, -3 }, { 13034, 10, -4 }, { -6158, 10, -4 }, { -2497, 10, -3 }, { -1997, 10, -3 }, { -997, 10, -3 }, { -2997, 10, -3 }, { 20454, 10, -4 }, { -1497, 10, -3 }, { -2497, 10, -3 }, { 3779, 10, -4 }, { -1544, 10, -4 }, { 20875, 10, -4 }, { 18425, 10, -4 }, { -13224, 10, -4 }, { 20533, 10, -4 }, { 22817, 10, -4 }, { 14351, 10, -4 }, { 729, 10, -3 }, { 974, 10, -3 }, { -11817, 10, -4 }, { -8689, 10, -4 }, { -498, 10, -4 }, { -377, 10, -3 }, { -3617, 10, -3 }, { -1187, 10, -3 }, { -2807, 10, -3 }, { 22958, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 7, 7, 14, 14, 17, 19, 20, 22 }, aid2 { 6, 10, 8, 8, 10, 17, 19, 20, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 657, 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 3 }, { 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 2 }, { 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 '00000371E07B30000000000000000000000000000001620000002000 00000000000040018000001E00100800000C08819E00028892C99200A80325F25C008280202100 200899213044D8082072C09191844008649000C8C9079CD9F39E80000000000000000000000000 000000000000000000'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-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1H-pyrrol-3-yl ]propanoic 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-[2,4-dimethyl-5-[(2-oxo-3-indolyl)methyl]-1H-pyrrol-3-yl ]propanoic 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-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1H-pyrr ol-3-yl]propanoic 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-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1H-pyrrol-3-yl ]propanoic 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-[2,4-dimethyl-5-[(2-oxidanylideneindol-3-yl)methyl]-1H-p yrrol-3-yl]propanoic 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-[5-[(2-ketoindol-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-y l]propionic 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/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9- 14-13-5-3-4-6-15(13)20-18(14)23/h3-6,19H,7-9H2,1-2H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JGQXAFCJYWIEFR-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 { 22, 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 "310.13174244" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(NC(=C1CCC(=O)O)C)CC2=C3C=CC=CC3=NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(NC(=C1CCC(=O)O)C)CC2=C3C=CC=CC3=NC2=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 { 825, 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 "310.13174244" } }, count { heavy-atom 23, 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 } } }