PC-Compounds ::= { { id { id cid 55782735 }, 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, 50, 51 }, element { o, o, o, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 15, 24, 9, 12, 16, 15, 19, 40, 24, 26, 47, 27, 30, 9, 10, 13, 14, 11, 15, 12, 32, 17, 33, 18, 34, 35, 36, 37, 18, 38, 39, 21, 22, 21, 23, 24, 41, 25, 42, 25, 43, 44, 27, 45, 46, 28, 29, 48, 31, 49, 31, 50, 51 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 63981, 10, -4 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 2934, 10, -3 }, { 2934, 10, -3 }, { 2068, 10, -3 }, { 2068, 10, -3 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 }, { 6935, 10, -3 }, { 23234, 10, -4 }, { 27219, 10, -4 }, { 43369, 10, -4 }, { 1531, 10, -3 }, { 1531, 10, -3 }, { 43369, 10, -4 }, { 2934, 10, -3 } }, y { { -5, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -5, 10, 0 }, { -15, 10, -1 }, { 25, 10, -1 }, { 45, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -35, 10, -1 }, { -45, 10, -1 }, { -29653, 10, -4 }, { -50347, 10, -4 }, { -2, 10, 0 }, { -6, 10, 0 }, { -34792, 10, -4 }, { -45208, 10, -4 }, { -5, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 6, 10, 0 }, { -319, 10, -2 }, { -23454, 10, -4 }, { -56546, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { -31671, 10, -4 }, { -48329, 10, -4 }, { -181, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { 212, 10, -2 }, { 131, 10, -2 }, { 31077, 10, -4 }, { 24174, 10, -4 }, { 281, 10, -2 }, { 419, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 662, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 8, 8, 9, 10, 11, 13, 14, 17, 19, 19, 20, 20, 22, 23, 27, 28, 29, 30 }, aid2 { 9, 12, 27, 30, 9, 10, 13, 14, 11, 12, 17, 18, 18, 21, 22, 21, 23, 25, 25, 28, 29, 31, 31 } } } } } }, 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 { 722, 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 '00000371E07BB0000000000000000000000000000000000000003C60 8100000000000081D000001E00100000000C08C19E043EC093C81000A803357754008280203502 2008D8A13864D80860F2C09591942108609600C8C9871C88808E00000040000200000000008000 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 "1-methyl-2-oxo-N-[3-(2-pyridylmethylcarbamoyl)phenyl]quino line-4-carboxamide" }, { 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 "1-methyl-2-oxo-N-[3-[oxo-(2-pyridinylmethylamino)methyl]ph enyl]-4-quinolinecarboxamide" }, { 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 "1-methyl-2-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)ph enyl]quinoline-4-carboxamide" }, { 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 "1-methyl-2-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]qu inoline-4-carboxamide" }, { 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 "1-methyl-2-oxidanylidene-N-[3-(pyridin-2-ylmethylcarbamoyl )phenyl]quinoline-4-carboxamide" }, { 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 "2-keto-1-methyl-N-[3-(2-pyridylmethylcarbamoyl)phenyl]cinc honinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H20N4O3/c1-28-21-11-3-2-10-19(21)20(14-22(28)2 9)24(31)27-17-9-6-7-16(13-17)23(30)26-15-18-8-4-5-12-25-18/h2-14H,15H2,1H3,(H, 26,30)(H,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QUXGZLHBEXEJRM-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 { 18, 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 "412.15354051" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H20N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=CC= N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=CC= N4" }, { 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 "412.15354051" } }, count { heavy-atom 31, 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 } } }