PC-Compounds ::= { { id { id cid 46883034 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 16, 19, 45, 19, 10, 13, 16, 16, 22, 43, 18, 21, 9, 10, 11, 14, 12, 28, 29, 30, 31, 15, 32, 33, 13, 34, 35, 36, 37, 17, 18, 19, 38, 39, 20, 40, 41, 21, 42, 44, 23, 24, 25, 46, 26, 47, 27, 48, 27, 49 }, order { single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 14, parity any, type tetrahedral } }, 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 }, conformers { { x { { 105062, 10, -4 }, { 79081, 10, -4 }, { 231, 10, -2 }, { 381, 10, -2 }, { 6176, 10, -3 }, { 7042, 10, -3 }, { 581, 10, -2 }, { 531, 10, -2 }, { 4444, 10, -3 }, { 6176, 10, -3 }, { 481, 10, -2 }, { 4444, 10, -3 }, { 531, 10, -2 }, { 581, 10, -2 }, { 381, 10, -2 }, { 7042, 10, -3 }, { 681, 10, -2 }, { 531, 10, -2 }, { 331, 10, -2 }, { 731, 10, -2 }, { 681, 10, -2 }, { 79081, 10, -4 }, { 79081, 10, -4 }, { 87741, 10, -4 }, { 87741, 10, -4 }, { 96401, 10, -4 }, { 96401, 10, -4 }, { 42319, 10, -4 }, { 38334, 10, -4 }, { 67866, 10, -4 }, { 63881, 10, -4 }, { 53926, 10, -4 }, { 47023, 10, -4 }, { 38334, 10, -4 }, { 42319, 10, -4 }, { 49115, 10, -4 }, { 57085, 10, -4 }, { 32274, 10, -4 }, { 39177, 10, -4 }, { 712, 10, -2 }, { 469, 10, -2 }, { 793, 10, -2 }, { 65051, 10, -4 }, { 712, 10, -2 }, { 2, 10, 0 }, { 73711, 10, -4 }, { 87741, 10, -4 }, { 87741, 10, -4 }, { 101771, 10, -4 } }, y { { -3799, 10, -3 }, { -299, 10, -3 }, { 2933, 10, -3 }, { 3799, 10, -3 }, { -299, 10, -3 }, { -1799, 10, -3 }, { 3799, 10, -3 }, { 1201, 10, -3 }, { 701, 10, -3 }, { 701, 10, -3 }, { 2067, 10, -3 }, { -299, 10, -3 }, { -799, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { -799, 10, -3 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { 3799, 10, -3 }, { -2299, 10, -3 }, { -3299, 10, -3 }, { -1799, 10, -3 }, { -3799, 10, -3 }, { -2299, 10, -3 }, { -3299, 10, -3 }, { 12836, 10, -4 }, { 5933, 10, -4 }, { 5933, 10, -4 }, { 12836, 10, -4 }, { 2279, 10, -3 }, { 26776, 10, -4 }, { -1914, 10, -4 }, { -8816, 10, -4 }, { -1274, 10, -3 }, { -1274, 10, -3 }, { 18549, 10, -4 }, { 14564, 10, -4 }, { 153, 10, -2 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { -2109, 10, -3 }, { 4336, 10, -3 }, { 347, 10, -2 }, { -3609, 10, -3 }, { -1179, 10, -3 }, { -4419, 10, -3 }, { -1989, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 14, 14, 17, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 18, 21, 11, 17, 18, 20, 21, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 525, 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 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 '00000371E07B30000400000000000000000000000000000000003C58 8000000000000001C000001E02100800000E0AC19A243DC893C81200A80234F75C008280203107 2008D8213866988820F2C193918460086C9602C8C82798D9B28F80004000000000000000800000 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-[1-[(4-chlorophenyl)carbamoyl]-3-(3-pyridyl)-3-piperidyl ]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-[1-[(4-chloroanilino)-oxomethyl]-3-(3-pyridinyl)-3-piper idinyl]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-[1-[(4-chlorophenyl)carbamoyl]-3-pyridin-3-ylpiperidin-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-[1-[(4-chlorophenyl)carbamoyl]-3-pyridin-3-ylpiperidin-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-[1-[(4-chlorophenyl)carbamoyl]-3-pyridin-3-yl-piperidin- 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-[1-[(4-chlorophenyl)carbamoyl]-3-(3-pyridyl)-3-piperidyl ]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/C20H22ClN3O3/c21-16-4-6-17(7-5-16)23-19(27)24-12- 2-9-20(14-24,10-8-18(25)26)15-3-1-11-22-13-15/h1,3-7,11,13H,2,8-10,12,14H2,(H, 23,27)(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BTNSKYZYJVZFJC-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 { 28, 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 "387.1349693" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)O)C3=CN=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)O)C3=CN=CC=C3" }, { 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 "387.1349693" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }