PC-Compounds ::= { { id { id cid 70481841 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 10, 35, 11, 15, 7, 11, 14, 15, 18, 32, 21, 24, 38, 8, 12, 10, 13, 10, 11, 15, 16, 25, 17, 26, 27, 28, 29, 17, 30, 31, 19, 20, 22, 33, 23, 34, 22, 23, 36, 37, 39, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 37, 38, 39, 40, 41 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 41291, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 107282, 10, -4 }, { 112842, 10, -4 }, { 121312, 10, -4 }, { 119042, 10, -4 } }, y { { 144, 10, -2 }, { -156, 10, -2 }, { 144, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { 194, 10, -2 }, { -106, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { -15947, 10, -4 }, { 4747, 10, -4 }, { -256, 10, -2 }, { 44, 10, -2 }, { -10808, 10, -4 }, { -392, 10, -4 }, { 44, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { 194, 10, -2 }, { 44, 10, -2 }, { 144, 10, -2 }, { -22146, 10, -4 }, { 10946, 10, -4 }, { -256, 10, -2 }, { -318, 10, -2 }, { -256, 10, -2 }, { -13929, 10, -4 }, { 2729, 10, -4 }, { -68, 10, -2 }, { 175, 10, -2 }, { -68, 10, -2 }, { 175, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { 256, 10, -2 }, { 9031, 10, -4 }, { 113, 10, -2 }, { 19769, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 8, 9, 9, 12, 13, 16, 18, 18, 19, 20, 21, 21 }, aid2 { 7, 11, 8, 12, 10, 13, 10, 11, 16, 17, 17, 19, 20, 22, 23, 22, 23 } } } } } }, 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 { 538, 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 3 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 80000000000000814000001E00100800000C0C81980432C083C002008802255250008200002122 00088881086CC808262AC8D19184700866D601C8D90790C0200E00008000000200000001000000 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 "4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxo-quinoli ne-3-carboxamide" }, { 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 "4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxo-3-quino linecarboxamide" }, { 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 "4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxoq uinoline-3-carboxamide" }, { 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 "4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxoquinolin e-3-carboxamide" }, { 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 "1-methyl-N-[4-(methylamino)phenyl]-4-oxidanyl-2-oxidanylid ene-quinoline-3-carboxamide" }, { 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 "4-hydroxy-2-keto-1-methyl-N-[4-(methylamino)phenyl]quinoli ne-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H17N3O3/c1-19-11-7-9-12(10-8-11)20-17(23)15-16 (22)13-5-3-4-6-14(13)21(2)18(15)24/h3-10,19,22H,1-2H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LBEOWVHQVQCETG-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 { 25, 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 "323.12699141" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 817, 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 "323.12699141" } }, count { heavy-atom 24, 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 } } }