PC-Compounds ::= { { id { id cid 17389370 }, 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 }, element { s, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 16, 18, 18, 20, 10, 11, 12, 12, 18, 7, 17, 20, 38, 9, 10, 14, 13, 15, 26, 13, 27, 16, 28, 29, 30, 31, 32, 33, 34, 17, 35, 20, 21, 22, 23, 36, 24, 37, 25, 39, 25, 40, 41 }, order { single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 17, rtop 16, rbottom 35, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 85506, 10, -4 }, { 101384, 10, -4 }, { 50611, 10, -4 }, { 90506, 10, -4 }, { 98596, 10, -4 }, { 65474, 10, -4 }, { 55963, 10, -4 }, { 81846, 10, -4 }, { 90506, 10, -4 }, { 81846, 10, -4 }, { 99166, 10, -4 }, { 90506, 10, -4 }, { 99166, 10, -4 }, { 73185, 10, -4 }, { 90506, 10, -4 }, { 82416, 10, -4 }, { 72905, 10, -4 }, { 95506, 10, -4 }, { 39021, 10, -4 }, { 48532, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 27431, 10, -4 }, { 22079, 10, -4 }, { 2, 10, 0 }, { 76476, 10, -4 }, { 104536, 10, -4 }, { 104536, 10, -4 }, { 76285, 10, -4 }, { 67816, 10, -4 }, { 70085, 10, -4 }, { 96706, 10, -4 }, { 90506, 10, -4 }, { 84306, 10, -4 }, { 71616, 10, -4 }, { 4155, 10, -3 }, { 32879, 10, -4 }, { 54674, 10, -4 }, { 26142, 10, -4 }, { 17472, 10, -4 }, { 14103, 10, -4 } }, y { { -23649, 10, -4 }, { -31739, 10, -4 }, { -31122, 10, -4 }, { 1739, 10, -4 }, { -14139, 10, -4 }, { -1774, 10, -3 }, { -1465, 10, -3 }, { 16739, 10, -4 }, { 21739, 10, -4 }, { 6739, 10, -4 }, { 6739, 10, -4 }, { -8261, 10, -4 }, { 16739, 10, -4 }, { 21739, 10, -4 }, { 31739, 10, -4 }, { -14139, 10, -4 }, { -11048, 10, -4 }, { -23649, 10, -4 }, { -18251, 10, -4 }, { -21341, 10, -4 }, { -8469, 10, -4 }, { -24942, 10, -4 }, { -5379, 10, -4 }, { -21852, 10, -4 }, { -1207, 10, -3 }, { 3639, 10, -4 }, { 3639, 10, -4 }, { 19839, 10, -4 }, { 27109, 10, -4 }, { 24839, 10, -4 }, { 1637, 10, -3 }, { 31739, 10, -4 }, { 37939, 10, -4 }, { 31739, 10, -4 }, { -4984, 10, -4 }, { -4321, 10, -4 }, { -31006, 10, -4 }, { -8585, 10, -4 }, { 686, 10, -4 }, { -26, 10, -1 }, { -10154, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 8, 8, 9, 11, 12, 19, 19, 21, 22, 23, 24 }, aid2 { 16, 18, 10, 11, 12, 18, 9, 10, 13, 13, 16, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 484, 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 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 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 '00000371E07BB0004000000000000000000000000001600000003C40 0000000000000001F000001E04180000000C00C1DA043FB1936E1008AC023377740092F0A9750A 381BD8253864D8882072C09D91842108688802C8C9A71888008E80000000000000000000000000 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 "5-[(E)-(benzoylhydrazono)methyl]-4-(3,4-dimethylpyridin-1- ium-1-yl)thiazol-2-olate" }, { 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 "5-[(E)-(benzoylhydrazinylidene)methyl]-4-(3,4-dimethyl-1-p yridin-1-iumyl)-2-thiazololate" }, { 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 "5-[(E)-(benzoylhydrazinylidene)methyl]-4-(3,4-dimet hylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate" }, { 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 "5-[(E)-(benzoylhydrazinylidene)methyl]-4-(3,4-dimethylpyri din-1-ium-1-yl)-1,3-thiazol-2-olate" }, { 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-(3,4-dimethylpyridin-1-ium-1-yl)-5-[(E)-(phenylcarbonylh ydrazinylidene)methyl]-1,3-thiazol-2-olate" }, { 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 "5-[(E)-(benzoylhydrazono)methyl]-4-(3,4-dimethylpyridin-1- ium-1-yl)thiazol-2-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16N4O2S/c1-12-8-9-22(11-13(12)2)16-15(25-18(2 4)20-16)10-19-21-17(23)14-6-4-3-5-7-14/h3-11H,1-2H3,(H-,19,20,21,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VSCQQXWNOGFHHT-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 { 46, 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 "352.09939694" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=[N+](C=C1)C2=C(SC(=N2)[O-])C=NNC(=O)C3=CC=CC=C3)C" }, { 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+](C=C1)C2=C(SC(=N2)[O-])/C=N/NC(=O)C3=CC=CC=C3)C" }, { 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 { 11, 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 "352.09939694" } }, count { heavy-atom 25, 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 } } }