PC-Compounds ::= { { id { id cid 1201125 }, 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 }, element { s, s, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 11, 12, 12, 10, 20, 21, 15, 31, 15, 8, 10, 12, 9, 22, 23, 15, 24, 25, 11, 13, 14, 26, 16, 17, 18, 27, 19, 28, 20, 29, 20, 30, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 10, right 13, rtop 26, rbottom 14, 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 }, conformers { { x { { 38366, 10, -4 }, { 52215, 10, -4 }, { 48535, 10, -4 }, { 2866, 10, -3 }, { 84793, 10, -4 }, { 82983, 10, -4 }, { 53147, 10, -4 }, { 63092, 10, -4 }, { 6897, 10, -3 }, { 46456, 10, -4 }, { 3732, 10, -3 }, { 48147, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 78916, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 61384, 10, -4 }, { 68665, 10, -4 }, { 70679, 10, -4 }, { 63398, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 90959, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 24365, 10, -4 }, { 3558, 10, -3 }, { 571, 10, -4 }, { -3058, 10, -3 }, { 31874, 10, -4 }, { 14648, 10, -4 }, { 17784, 10, -4 }, { 16739, 10, -4 }, { 24829, 10, -4 }, { 10353, 10, -4 }, { 1442, 10, -3 }, { 26444, 10, -4 }, { 942, 10, -3 }, { -58, 10, -3 }, { 23784, 10, -4 }, { -558, 10, -3 }, { -558, 10, -3 }, { -1558, 10, -3 }, { -1558, 10, -3 }, { -2058, 10, -3 }, { -3558, 10, -3 }, { 10779, 10, -4 }, { 14021, 10, -4 }, { 30789, 10, -4 }, { 27547, 10, -4 }, { 1252, 10, -3 }, { -248, 10, -3 }, { -248, 10, -3 }, { -1868, 10, -3 }, { -1868, 10, -3 }, { 31226, 10, -4 }, { -3021, 10, -3 }, { -3868, 10, -3 }, { -40949, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 19 }, aid2 { 16, 17, 18, 19, 20, 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 { 47, 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 6 }, { 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 '00000371C07238006000000000000000000000000001600000003000 00000000000000010000001E04000800000C04C1D806320E830006088C0221D218008208006020 180888010E08C80C262A84311A84702026C61188A98780C0000E20000000000000004000000000 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 "3-[(5E)-5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thia zolidin-3-yl]propanoic 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 "3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanyli dene-3-thiazolidinyl]propanoic 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 "3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-su lfanylidene-1,3-thiazolidin-3-yl]propanoic 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 "3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanyli dene-1,3-thiazolidin-3-yl]propanoic 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 "3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxidanylidene-2 -sulfanylidene-1,3-thiazolidin-3-yl]propanoic 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 "3-[(5E)-4-keto-5-p-anisylidene-2-thioxo-thiazolidin-3-yl]p ropionic 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/C14H13NO4S2/c1-19-10-4-2-9(3-5-10)8-11-13(18)15(1 4(20)21-11)7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RBFAZZXBOAKXHR-DHZHZOJOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 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 "323.02860024" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H13NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=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 "COC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)S2)CCC(=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 { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.02860024" } }, count { heavy-atom 21, 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 } } }