PC-Compounds ::= { { id { id cid 54677432 }, 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, 52, 53, 54, 55, 56 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 18, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 53, 15, 17, 19, 9, 10, 15, 7, 11, 24, 17, 20, 12, 19, 37, 13, 21, 18, 33, 34, 12, 22, 17, 16, 23, 15, 16, 19, 25, 35, 36, 28, 29, 26, 38, 39, 40, 41, 27, 42, 43, 44, 45, 46, 47, 48, 27, 49, 50, 30, 51, 31, 52, 32, 54, 32, 55, 56 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 74915, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 97128, 10, -4 }, { 92128, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 90437, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 82347, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 96196, 10, -4 }, { 29061, 10, -4 }, { 92516, 10, -4 }, { 29061, 10, -4 }, { 107073, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 106141, 10, -4 }, { 90318, 10, -4 }, { 110208, 10, -4 }, { 94385, 10, -4 }, { 10433, 10, -3 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 86451, 10, -4 }, { 93805, 10, -4 }, { 9858, 10, -3 }, { 29132, 10, -4 }, { 106425, 10, -4 }, { 113239, 10, -4 }, { 107721, 10, -4 }, { 49121, 10, -4 }, { 55321, 10, -4 }, { 61521, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 109785, 10, -4 }, { 84152, 10, -4 }, { 41291, 10, -4 }, { 116374, 10, -4 }, { 90741, 10, -4 }, { 106852, 10, -4 } }, y { { 12785, 10, -4 }, { -17215, 10, -4 }, { 19421, 10, -4 }, { 12785, 10, -4 }, { -17215, 10, -4 }, { 6149, 10, -4 }, { 14809, 10, -4 }, { -2215, 10, -4 }, { -12215, 10, -4 }, { -27215, 10, -4 }, { -1283, 10, -4 }, { 2785, 10, -4 }, { -2215, 10, -4 }, { -2215, 10, -4 }, { -12215, 10, -4 }, { 2785, 10, -4 }, { 1273, 10, -3 }, { -32215, 10, -4 }, { 2785, 10, -4 }, { 23944, 10, -4 }, { -17562, 10, -4 }, { -11064, 10, -4 }, { 3131, 10, -4 }, { 5103, 10, -4 }, { -42215, 10, -4 }, { -12424, 10, -4 }, { -2007, 10, -4 }, { 2499, 10, -3 }, { 32035, 10, -4 }, { 34125, 10, -4 }, { 4117, 10, -3 }, { 42215, 10, -4 }, { -26139, 10, -4 }, { -33041, 10, -4 }, { -33292, 10, -4 }, { -26389, 10, -4 }, { -8415, 10, -4 }, { -23762, 10, -4 }, { -12353, 10, -4 }, { -17129, 10, -4 }, { -9775, 10, -4 }, { 9331, 10, -4 }, { -1063, 10, -4 }, { 4455, 10, -4 }, { 11269, 10, -4 }, { -42215, 10, -4 }, { -48415, 10, -4 }, { -42215, 10, -4 }, { -15544, 10, -4 }, { 1113, 10, -4 }, { 19974, 10, -4 }, { 31386, 10, -4 }, { 15885, 10, -4 }, { 34773, 10, -4 }, { 46186, 10, -4 }, { 47879, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 9, 11, 12, 13, 13, 14, 14, 20, 20, 21, 23, 26, 28, 29, 30, 31 }, aid2 { 9, 15, 7, 11, 17, 13, 21, 12, 17, 16, 23, 15, 16, 28, 29, 26, 27, 27, 30, 31, 32, 32 } } } } } }, 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 { 858, 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 5 }, { 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB8000000000000000000000000000001000000003060 80000000000000814000001E00180800000C0CC1980432C083C002008802255250008204002122 001A8801886CC808662AC8D1B194700866C601C8D94790C0200E00000000000200000000000000 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 "N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-4-hydroxy-2-o xo-1-propyl-quinoline-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 "N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-4-hydroxy-2-ox o-1-propyl-3-quinolinecarboxamide" }, { 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 "N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydro xy-2-oxo-1-propylquinoline-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 "N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-ox o-1-propylquinoline-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 "N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-4-o xidanyl-2-oxidanylidene-1-propyl-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-N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazol in-4-yl)-1-propyl-quinoline-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/C24H24N4O4/c1-4-14-27-18-13-9-8-12-17(18)21(29)19 (23(27)31)22(30)25-20-15(2)26(3)28(24(20)32)16-10-6-5-7-11-16/h5-13,29H,4,14H2 ,1-3H3,(H,25,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RMNREUCLOBZXQL-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 { 36, 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 "432.17975526" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H24N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4) C)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 "CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4) C)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 { 932, 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 "432.17975526" } }, count { heavy-atom 32, 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 } } }