PC-Compounds ::= { { id { id cid 6708864 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 9, 18, 10, 4, 5, 20, 6, 21, 7, 8, 8, 9, 10, 11, 19, 15, 13, 14, 22, 13, 14, 16, 23, 24, 17, 25, 26, 27, 28, 18, 29, 30 }, order { single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 3, lbottom 8, right 7, rtop 10, rbottom 11, parity same, type planar } }, 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 }, conformers { { x { { 45108, 10, -4 }, { 2, 10, 0 }, { 2923, 10, -3 }, { 3232, 10, -3 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 48198, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 58198, 10, -4 }, { 3732, 10, -3 }, { 61288, 10, -4 }, { 53198, 10, -4 }, { 51307, 10, -4 }, { 23334, 10, -4 }, { 28676, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 61843, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 67185, 10, -4 }, { 53198, 10, -4 } }, y { { 33556, 10, -4 }, { -9434, 10, -4 }, { 6444, 10, -4 }, { 15955, 10, -4 }, { 566, 10, -4 }, { 15955, 10, -4 }, { -9434, 10, -4 }, { 6444, 10, -4 }, { 24045, 10, -4 }, { -14434, 10, -4 }, { -14434, 10, -4 }, { -29434, 10, -4 }, { -24434, 10, -4 }, { -24434, 10, -4 }, { 24045, 10, -4 }, { -39434, 10, -4 }, { 33556, 10, -4 }, { 39434, 10, -4 }, { 4528, 10, -4 }, { 4528, 10, -4 }, { 20971, 10, -4 }, { -11334, 10, -4 }, { -27534, 10, -4 }, { -27534, 10, -4 }, { 19029, 10, -4 }, { -39434, 10, -4 }, { -45634, 10, -4 }, { -39434, 10, -4 }, { 35472, 10, -4 }, { 45634, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 15, 17 }, aid2 { 9, 18, 15, 17, 18 } } } } } }, 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 { 514, 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 1 }, { 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 '00000371C07320004000000000000000000000000001220000002000 00000000000000018000001E04180000000C0C85D000B201806200088C02A4524000830080200A 1258A8190004C8082022A091118000006090002889461000000000000000000000000000000000 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 "(6Z)-3-methyl-6-[5-(2-thienyl)-1,2-dihydropyrazol-3-yliden e]cyclohexa-2,4-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 "(6Z)-3-methyl-6-(5-thiophen-2-yl-1,2-dihydropyrazol-3-ylid ene)-1-cyclohexa-2,4-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 "(6Z)-3-methyl-6-(5-thiophen-2-yl-1,2-dihydropyrazol -3-ylidene)cyclohexa-2,4-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 "(6Z)-3-methyl-6-(5-thiophen-2-yl-1,2-dihydropyrazol-3-ylid ene)cyclohexa-2,4-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 "(6Z)-3-methyl-6-(5-thiophen-2-yl-1,2-dihydropyrazol-3-ylid ene)cyclohexa-2,4-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 "(6Z)-3-methyl-6-[5-(2-thienyl)-3-pyrazolin-3-ylidene]cyclo hexa-2,4-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/C14H12N2OS/c1-9-4-5-10(13(17)7-9)11-8-12(16-15-11 )14-3-2-6-18-14/h2-8,15-16H,1H3/b11-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OHSLZIBLXJHXRI-KHPPLWFESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "256.06703418" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H12N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "256.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=O)C(=C2C=C(NN2)C3=CC=CS3)C=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=O)/C(=C\2/C=C(NN2)C3=CC=CS3)/C=C1" }, { 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 { 694, 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 "256.06703418" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }