PC-Compounds ::= { { id { id cid 54676672 }, 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 }, element { cl, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 15, 44, 12, 20, 7, 10, 12, 20, 22, 43, 8, 28, 29, 9, 30, 31, 13, 32, 33, 11, 16, 15, 17, 14, 18, 34, 35, 15, 20, 19, 36, 21, 37, 38, 39, 40, 21, 41, 42, 23, 24, 25, 26, 45, 27, 46, 27, 47, 48 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 89962, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 41291, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 } }, y { { 75, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 2153, 10, -4 }, { 22847, 10, -4 }, { -375, 10, -2 }, { 7292, 10, -4 }, { 225, 10, -2 }, { 17708, 10, -4 }, { 225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { -6423, 10, -4 }, { -13326, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { -21423, 10, -4 }, { -28326, 10, -4 }, { -28577, 10, -4 }, { -21674, 10, -4 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { 4171, 10, -4 }, { 20829, 10, -4 }, { 113, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 194, 10, -2 }, { 437, 10, -2 }, { 356, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 10, 10, 11, 11, 12, 14, 16, 17, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 10, 12, 11, 16, 15, 17, 14, 15, 19, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 592, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000400000000000000000000000000000000003060 80000000000000814000001E02100800000C0EC1982432C083C002008802255250008200002127 00088801086EC808262AC9D391C4700866D601C8D90790C0200E00000000000200100000000000 040020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-4-hydroxy-2-oxo-1-pentyl-quinoline-3-ca rboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-4-hydroxy-2-oxo-1-pentyl-3-quinolinecar boxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-4-hydroxy-2-oxo-1-pentylquinolin e-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-4-hydroxy-2-oxo-1-pentylquinoline-3-car boxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-4-oxidanyl-2-oxidanylidene-1-pentyl-qui noline-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-amyl-N-(2-chlorophenyl)-4-hydroxy-2-keto-quinoline-3-car boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H21ClN2O3/c1-2-3-8-13-24-17-12-7-4-9-14(17)19( 25)18(21(24)27)20(26)23-16-11-6-5-10-15(16)22/h4-7,9-12,25H,2-3,8,13H2,1H3,(H, 23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YJWWCLZDOZGSQE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 49, 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 "384.1240702" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H21ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3Cl)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3Cl)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 696, 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 "384.1240702" } }, count { heavy-atom 27, 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 } } }