PC-Compounds ::= { { id { id cid 2554530 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21 }, aid2 { 11, 20, 22, 36, 22, 5, 6, 9, 7, 10, 23, 24, 8, 11, 9, 14, 25, 12, 13, 15, 16, 26, 17, 27, 21, 28, 18, 29, 19, 30, 19, 31, 20, 32, 33, 34, 22, 35 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 8, lbottom 28, right 21, rtop 35, rbottom 22, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 69784, 10, -4 }, { 44526, 10, -4 }, { 60349, 10, -4 }, { 3732, 10, -3 }, { 46456, 10, -4 }, { 2866, 10, -3 }, { 53147, 10, -4 }, { 48147, 10, -4 }, { 38366, 10, -4 }, { 2866, 10, -3 }, { 63092, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 52215, 10, -4 }, { 68092, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 77874, 10, -4 }, { 2866, 10, -3 }, { 78919, 10, -4 }, { 46337, 10, -4 }, { 50404, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33758, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 58381, 10, -4 }, { 65571, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 82482, 10, -4 }, { 2866, 10, -3 }, { 84289, 10, -4 }, { 40171, 10, -4 }, { 47048, 10, -4 } }, y { { 118, 10, -3 }, { 37906, 10, -4 }, { 30861, 10, -4 }, { -857, 10, -3 }, { -12637, 10, -4 }, { -1357, 10, -3 }, { -5206, 10, -4 }, { 3455, 10, -4 }, { 1375, 10, -4 }, { -2357, 10, -3 }, { -6251, 10, -4 }, { -2857, 10, -3 }, { -2857, 10, -3 }, { 1259, 10, -3 }, { -14911, 10, -4 }, { -3857, 10, -3 }, { -3857, 10, -3 }, { -12832, 10, -4 }, { -4357, 10, -3 }, { -2887, 10, -4 }, { 2068, 10, -3 }, { 29816, 10, -4 }, { -7744, 10, -4 }, { -14646, 10, -4 }, { 5524, 10, -4 }, { -2547, 10, -3 }, { -2547, 10, -3 }, { 13238, 10, -4 }, { -20575, 10, -4 }, { -4167, 10, -3 }, { -4167, 10, -3 }, { -16981, 10, -4 }, { -4977, 10, -3 }, { 213, 10, -4 }, { 20032, 10, -4 }, { 4357, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 7, 8, 10, 10, 11, 12, 13, 15, 16, 17, 18 }, aid2 { 11, 20, 5, 9, 7, 8, 9, 12, 13, 15, 16, 17, 18, 19, 19, 20 } } } } } }, 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 { 41, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 '00000371C07B30004000000000000000000000000001624000003000 0000000000000001F000001E04080800000C08C5DE04BC8992080208AE0334F74C009304803188 1058D8382844D80824A2E0D1D184B408608800E8D9871080400E00000000000000000000000000 000000000000000000'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 "(E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]prop-2-enoic acid" }, { 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 "(E)-3-[1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolyl]-2-pro penoic acid" }, { 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 "(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2- enoic acid" }, { 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 "(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid" }, { 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 "(E)-3-[1-(phenylmethyl)-3-thiophen-2-yl-pyrazol-4-yl]prop- 2-enoic acid" }, { 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 "(E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H14N2O2S/c20-16(21)9-8-14-12-19(11-13-5-2-1-3- 6-13)18-17(14)15-7-4-10-22-15/h1-10,12H,11H2,(H,20,21)/b9-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QPXDCSBPVLLSLU-CMDGGOBGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 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 "310.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)C=CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)/C=C/C(=O)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 { 834, 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 "310.07759887" } }, count { heavy-atom 22, 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 } } }