PC-Compounds ::= { { id { id cid 6095481 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 50, 28, 51, 29, 5, 7, 13, 8, 32, 7, 8, 9, 11, 12, 10, 30, 31, 14, 33, 34, 15, 16, 17, 18, 19, 20, 35, 36, 37, 21, 38, 22, 39, 25, 40, 26, 41, 23, 42, 24, 43, 27, 44, 27, 45, 28, 46, 28, 47, 29, 48, 29, 49 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 7074, 10, -3 }, { 24608, 10, -4 }, { 99251, 10, -4 }, { 6265, 10, -3 }, { 6574, 10, -3 }, { 7883, 10, -3 }, { 7074, 10, -3 }, { 7574, 10, -3 }, { 88341, 10, -4 }, { 95772, 10, -4 }, { 7074, 10, -3 }, { 81618, 10, -4 }, { 53139, 10, -4 }, { 105283, 10, -4 }, { 794, 10, -2 }, { 6208, 10, -3 }, { 7755, 10, -3 }, { 91563, 10, -4 }, { 5106, 10, -3 }, { 45708, 10, -4 }, { 794, 10, -2 }, { 6208, 10, -3 }, { 4155, 10, -3 }, { 36197, 10, -4 }, { 83428, 10, -4 }, { 97441, 10, -4 }, { 7074, 10, -3 }, { 34118, 10, -4 }, { 93374, 10, -4 }, { 8543, 10, -3 }, { 93226, 10, -4 }, { 62096, 10, -4 }, { 98683, 10, -4 }, { 90886, 10, -4 }, { 103367, 10, -4 }, { 111179, 10, -4 }, { 107199, 10, -4 }, { 8477, 10, -3 }, { 5671, 10, -3 }, { 71384, 10, -4 }, { 94085, 10, -4 }, { 55668, 10, -4 }, { 46997, 10, -4 }, { 8477, 10, -3 }, { 5671, 10, -3 }, { 4026, 10, -3 }, { 3159, 10, -3 }, { 80906, 10, -4 }, { 103607, 10, -4 }, { 76109, 10, -4 }, { 2, 10, 0 } }, y { { -42324, 10, -4 }, { -8807, 10, -4 }, { 45424, 10, -4 }, { 3553, 10, -4 }, { 13064, 10, -4 }, { 3553, 10, -4 }, { -2325, 10, -4 }, { 13064, 10, -4 }, { 463, 10, -4 }, { 7154, 10, -4 }, { -12324, 10, -4 }, { 21154, 10, -4 }, { 463, 10, -4 }, { 4064, 10, -4 }, { -17324, 10, -4 }, { -17324, 10, -4 }, { 3029, 10, -3 }, { 20109, 10, -4 }, { -9318, 10, -4 }, { 7154, 10, -4 }, { -27324, 10, -4 }, { -27324, 10, -4 }, { -12408, 10, -4 }, { 4064, 10, -4 }, { 3838, 10, -3 }, { 28199, 10, -4 }, { -32324, 10, -4 }, { -5717, 10, -4 }, { 37334, 10, -4 }, { -5011, 10, -4 }, { -3354, 10, -4 }, { 1808, 10, -3 }, { 12629, 10, -4 }, { 10972, 10, -4 }, { -1832, 10, -4 }, { 2148, 10, -4 }, { 9961, 10, -4 }, { -14224, 10, -4 }, { -14224, 10, -4 }, { 30938, 10, -4 }, { 14445, 10, -4 }, { -13467, 10, -4 }, { 13219, 10, -4 }, { -30424, 10, -4 }, { -30424, 10, -4 }, { -18473, 10, -4 }, { 8213, 10, -4 }, { 44044, 10, -4 }, { 27551, 10, -4 }, { -45424, 10, -4 }, { -4659, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 13, 15, 16, 19, 20, 21, 22, 23, 24 }, aid2 { 15, 16, 19, 20, 21, 22, 23, 24, 27, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 73, 10, 1 } }, { 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371E07B30000000000000000000000000000001000000003060 80000000000000014000001E00180800000C0C81980032C6826202008802A45240008204002122 0018A800066CC8082622C2919384700864C011C8D987B0D0020E20400000000000004080000000 000000000000000000'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 "4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene] cyclohexa-2,5-dien-1-one" }, { 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 "4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene] -1-cyclohexa-2,5-dienone" }, { 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 "4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-y lidene]cyclohexa-2,5-dien-1-one" }, { 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 "4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene] cyclohexa-2,5-dien-1-one" }, { 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 "4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene] cyclohexa-2,5-dien-1-one" }, { 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 "4-[1,5-bis(4-hydroxyphenyl)-4-propyl-3-pyrazolin-3-ylidene ]cyclohexa-2,5-dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25- 26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,25,28-29H,2-3H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UOSWGERPQQOSHS-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 { 48, 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 "386.16304257" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H22N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=C(N(NC1=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=C(N(NC1=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 728, 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 "386.16304257" } }, count { heavy-atom 29, 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 } } }