PC-Compounds ::= { { id { id cid 9576957 }, 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 }, element { s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 12, 14, 14, 15 }, aid2 { 13, 14, 10, 4, 7, 13, 22, 13, 15, 8, 9, 12, 8, 10, 16, 11, 17, 11, 18, 19, 20, 21, 15, 23, 24 }, order { single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 7, rtop 10, rbottom 8, parity opposite, 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 }, conformers { { x { { 54071, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 5135, 10, -3 }, { 54625, 10, -4 }, { 37336, 10, -4 } }, y { { 20684, 10, -4 }, { -10194, 10, -4 }, { -194, 10, -4 }, { 4806, 10, -4 }, { 20684, 10, -4 }, { -25194, 10, -4 }, { -10194, 10, -4 }, { -15194, 10, -4 }, { -30194, 10, -4 }, { -15194, 10, -4 }, { -25194, 10, -4 }, { -30194, 10, -4 }, { 14806, 10, -4 }, { 30194, 10, -4 }, { 30194, 10, -4 }, { -12094, 10, -4 }, { -36394, 10, -4 }, { -28294, 10, -4 }, { -35564, 10, -4 }, { -33294, 10, -4 }, { -24825, 10, -4 }, { 1706, 10, -4 }, { 3521, 10, -3 }, { 3521, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 14 }, aid2 { 13, 14, 13, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 36, 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 1 }, { 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 2 }, { 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 '00000371C07320004000000000000000000000000001600000002000 00000000000000018000001E04180000000C0CC5C204AF91126A1008AC03B077640010F0A9710A 394C480D3820588800000001000000000088020881A20000000000000000000000000000000000 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 "(6E)-4-methyl-6-(thiazol-2-ylhydrazono)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 "(6E)-4-methyl-6-(2-thiazolylhydrazinylidene)-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 "(6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)cy clohexa-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 "(6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)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 "(6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)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 "(6E)-4-methyl-6-(thiazol-2-ylhydrazono)cyclohexa-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/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15- 10/h2-6H,1H3,(H,11,13)/b12-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WWMBUKCSFMTGEN-XYOKQWHBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "219.04663309" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H9N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "219.27" }, { 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(=NNC2=NC=CS2)C(=O)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=C/C(=N\NC2=NC=CS2)/C(=O)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 { 826, 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 "219.04663309" } }, count { heavy-atom 15, 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 } } }