PC-Compounds ::= { { id { id cid 54697694 }, 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, 57, 58, 59, 60, 61, 62 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 18, 19, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 16, 59, 14, 20, 22, 9, 11, 14, 7, 19, 28, 20, 24, 18, 22, 44, 10, 35, 36, 12, 37, 38, 13, 21, 17, 39, 40, 16, 23, 15, 16, 22, 25, 41, 42, 19, 20, 26, 27, 43, 29, 45, 30, 31, 46, 47, 48, 49, 50, 51, 29, 55, 52, 53, 54, 56, 32, 57, 33, 58, 34, 60, 34, 61, 62 }, order { single, single, double, double, double, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, 57, 58, 59, 60, 61, 62 }, 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 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 90437, 10, -4 }, { 82347, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 96196, 10, -4 }, { 63981, 10, -4 }, { 92516, 10, -4 }, { 2, 10, 0 }, { 107073, 10, -4 }, { 2, 10, 0 }, { 90318, 10, -4 }, { 106141, 10, -4 }, { 94385, 10, -4 }, { 110208, 10, -4 }, { 10433, 10, -3 }, { 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 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 86451, 10, -4 }, { 93805, 10, -4 }, { 9858, 10, -3 }, { 106425, 10, -4 }, { 113239, 10, -4 }, { 107721, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 84152, 10, -4 }, { 109785, 10, -4 }, { 41291, 10, -4 }, { 90741, 10, -4 }, { 116374, 10, -4 }, { 106852, 10, -4 } }, y { { 20285, 10, -4 }, { -9715, 10, -4 }, { 26921, 10, -4 }, { 20285, 10, -4 }, { -9715, 10, -4 }, { 13649, 10, -4 }, { 22309, 10, -4 }, { 5285, 10, -4 }, { -19715, 10, -4 }, { -24715, 10, -4 }, { -4715, 10, -4 }, { -34715, 10, -4 }, { 5285, 10, -4 }, { -4715, 10, -4 }, { 5285, 10, -4 }, { 10285, 10, -4 }, { -39715, 10, -4 }, { 10285, 10, -4 }, { 6217, 10, -4 }, { 2023, 10, -3 }, { -10062, 10, -4 }, { 10285, 10, -4 }, { 10631, 10, -4 }, { 31444, 10, -4 }, { -49715, 10, -4 }, { -3564, 10, -4 }, { -4924, 10, -4 }, { 12603, 10, -4 }, { 5493, 10, -4 }, { 39535, 10, -4 }, { 3249, 10, -3 }, { 4867, 10, -3 }, { 41625, 10, -4 }, { 49715, 10, -4 }, { -18639, 10, -4 }, { -25541, 10, -4 }, { -25792, 10, -4 }, { -18889, 10, -4 }, { -33639, 10, -4 }, { -40541, 10, -4 }, { -40792, 10, -4 }, { -33889, 10, -4 }, { -16262, 10, -4 }, { -915, 10, -4 }, { 16831, 10, -4 }, { -49715, 10, -4 }, { -55915, 10, -4 }, { -49715, 10, -4 }, { -4853, 10, -4 }, { -9629, 10, -4 }, { -2275, 10, -4 }, { 6437, 10, -4 }, { 11955, 10, -4 }, { 1877, 10, -3 }, { -8044, 10, -4 }, { 8613, 10, -4 }, { 38886, 10, -4 }, { 27474, 10, -4 }, { 23385, 10, -4 }, { 53686, 10, -4 }, { 42273, 10, -4 }, { 55379, 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, 11, 11, 13, 13, 14, 15, 18, 18, 21, 23, 24, 24, 27, 30, 31, 32, 33 }, aid2 { 11, 14, 7, 19, 20, 13, 21, 16, 23, 15, 16, 19, 20, 27, 29, 30, 31, 29, 32, 33, 34, 34 } } } } } }, 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 { 889, 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 7 }, { 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-pentyl-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-pentyl-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-pentylquinoline-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-pentylquinoline-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-pentyl-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 "1-amyl-4-hydroxy-2-keto-N-(3-keto-1,5-dimethyl-2-phenyl-3- pyrazolin-4-yl)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/C26H28N4O4/c1-4-5-11-16-29-20-15-10-9-14-19(20)23 (31)21(25(29)33)24(32)27-22-17(2)28(3)30(26(22)34)18-12-7-6-8-13-18/h6-10,12-1 5,31H,4-5,11,16H2,1-3H3,(H,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HWUIPHCBRQKSOT-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 { 45, 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 "460.21105539" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H28N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C 4)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 "CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C 4)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 "460.21105539" } }, count { heavy-atom 34, 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 } } }