PC-Compounds ::= { { id { id cid 24761624 }, 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 }, element { cl, s, s, o, o, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 26 }, aid2 { 25, 13, 14, 14, 12, 20, 37, 9, 9, 10, 12, 14, 21, 11, 27, 28, 17, 18, 13, 15, 16, 29, 19, 20, 22, 30, 23, 31, 21, 32, 24, 26, 25, 33, 25, 34, 26, 35, 36 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 2, lbottom 12, right 15, rtop 29, rbottom 16, 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, 37 }, conformers { { x { { 100634, 10, -4 }, { 52395, 10, -4 }, { 66244, 10, -4 }, { 62565, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 67177, 10, -4 }, { 6001, 10, -3 }, { 77122, 10, -4 }, { 83, 10, -1 }, { 60486, 10, -4 }, { 5135, 10, -3 }, { 62177, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 78933, 10, -4 }, { 92945, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 8481, 10, -3 }, { 98823, 10, -4 }, { 3403, 10, -3 }, { 94756, 10, -4 }, { 4269, 10, -3 }, { 75413, 10, -4 }, { 82695, 10, -4 }, { 3732, 10, -3 }, { 72767, 10, -4 }, { 95467, 10, -4 }, { 5672, 10, -3 }, { 82289, 10, -4 }, { 104989, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { 3984, 10, -3 }, { 15106, 10, -4 }, { 2632, 10, -3 }, { -8689, 10, -4 }, { -984, 10, -3 }, { -3984, 10, -3 }, { -2484, 10, -3 }, { 8524, 10, -4 }, { -2984, 10, -3 }, { 7479, 10, -4 }, { 15569, 10, -4 }, { 1093, 10, -4 }, { 516, 10, -3 }, { 17185, 10, -4 }, { 16, 10, -3 }, { -984, 10, -3 }, { 24705, 10, -4 }, { 14524, 10, -4 }, { -1484, 10, -3 }, { -1484, 10, -3 }, { -2484, 10, -3 }, { 32795, 10, -4 }, { 22614, 10, -4 }, { -2484, 10, -3 }, { 3175, 10, -3 }, { -2984, 10, -3 }, { 1519, 10, -4 }, { 4761, 10, -4 }, { 326, 10, -3 }, { 25353, 10, -4 }, { 886, 10, -3 }, { -1174, 10, -3 }, { 38459, 10, -4 }, { 21966, 10, -4 }, { -2794, 10, -3 }, { -3604, 10, -3 }, { -1294, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 17, 18, 19, 20, 22, 23, 21, 24, 26, 25, 25, 26 } } } } } }, 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 { 616, 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 "2021.10.14" }, 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 3 }, { 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 '00000371C07B38006400000000000000000000000001600000003060 00000000000000014000001E06040800000C0EC1D82430C6831042088D02255253008200006027 182888000E6ECA08262283939384700864C61188D987B0C0200E04400040000800000880008000 100000000000000000'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 "(5E)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxy-5-nitro-phen yl)methylene]-2-thioxo-thiazolidin-4-one" }, { 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 "(5E)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxy-5-nitropheny l)methylidene]-2-sulfanylidene-4-thiazolidinone" }, { 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 "(5E)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxy-5-nit rophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" }, { 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 "(5E)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxy-5-nitropheny l)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" }, { 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 "(5E)-3-[(4-chlorophenyl)methyl]-5-[(5-nitro-2-oxidanyl-phe nyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" }, { 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 "(5E)-3-(4-chlorobenzyl)-5-(2-hydroxy-5-nitro-benzylidene)- 2-thioxo-thiazolidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H11ClN2O4S2/c18-12-3-1-10(2-4-12)9-19-16(22)15 (26-17(19)25)8-11-7-13(20(23)24)5-6-14(11)21/h1-8,21H,9H2/b15-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PQXPUDSXKHSHBY-OVCLIPMQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 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 "405.9848769" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H11ClN2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.9" }, { 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(=CC=C1CN2C(=O)C(=CC3=C(C=CC(=C3)[N+](=O)[O-])O)SC2=S )Cl" }, { 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(=CC=C1CN2C(=O)/C(=C\C3=C(C=CC(=C3)[N+](=O)[O-])O)/SC 2=S)Cl" }, { 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 { 144, 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 "405.9848769" } }, count { heavy-atom 26, 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 } } }