PC-Compounds ::= { { id { id cid 55436024 }, 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 { 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, 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, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 16, 23, 10, 16, 33, 12, 14, 35, 23, 24, 44, 26, 29, 9, 10, 13, 11, 12, 15, 16, 31, 19, 32, 18, 21, 20, 34, 18, 22, 23, 36, 20, 37, 38, 25, 39, 25, 40, 26, 41, 42, 43, 27, 28, 45, 30, 46, 30, 47, 48 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 38, 10, -1 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 6935, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 55321, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 41291, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 } }, y { { -169, 10, -2 }, { -519, 10, -2 }, { 81, 10, -2 }, { -519, 10, -2 }, { -169, 10, -2 }, { 231, 10, -2 }, { 431, 10, -2 }, { -369, 10, -2 }, { -319, 10, -2 }, { -469, 10, -2 }, { -369, 10, -2 }, { -219, 10, -2 }, { -31553, 10, -4 }, { -69, 10, -2 }, { -52247, 10, -4 }, { -469, 10, -2 }, { 81, 10, -2 }, { -19, 10, -2 }, { -36692, 10, -4 }, { -47108, 10, -4 }, { -19, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 81, 10, -2 }, { 381, 10, -2 }, { 431, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 581, 10, -2 }, { -338, 10, -2 }, { -25354, 10, -4 }, { -581, 10, -2 }, { -58446, 10, -4 }, { -2, 10, 0 }, { -5, 10, -1 }, { -33571, 10, -4 }, { -50229, 10, -4 }, { -5, 10, -1 }, { 193, 10, -2 }, { 22274, 10, -4 }, { 29177, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 4, 10, 0 }, { 562, 10, -2 }, { 562, 10, -2 }, { 643, 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, 14, 15, 17, 17, 19, 21, 22, 26, 27, 28, 29 }, aid2 { 10, 16, 26, 29, 9, 10, 13, 11, 15, 16, 19, 18, 21, 20, 18, 22, 20, 25, 25, 27, 28, 30, 30 } } } } } }, 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 { 692, 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 3 }, { 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 8100000000000081D000001E00100000000C08C19E043CC092C81000A803357754008280203502 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 "2-oxo-N-[3-(2-pyridylmethylcarbamoyl)phenyl]-1H-quinoline- 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 "2-oxo-N-[3-[oxo-(2-pyridinylmethylamino)methyl]phenyl]-1H- quinoline-4-carboxamide" }, { 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 "2-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1H-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 "2-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1H-quinoli ne-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 "2-oxidanylidene-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]- 1H-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-N-[3-(2-pyridylmethylcarbamoyl)phenyl]-1H-quinoline -4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H18N4O3/c28-21-13-19(18-9-1-2-10-20(18)27-21)2 3(30)26-16-8-5-6-15(12-16)22(29)25-14-17-7-3-4-11-24-17/h1-13H,14H2,(H,25,29)( H,26,30)(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KEYGDYMDSXGKRL-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 { 16, 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 "398.13789045" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H18N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CC(=O)N2)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 "C1=CC=C2C(=C1)C(=CC(=O)N2)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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.13789045" } }, count { heavy-atom 30, 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 } } }