PC-Compounds ::= { { id { id cid 1201205 }, 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 }, element { cl, cl, s, s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 14, 14, 15, 16, 18, 18, 19, 19, 20 }, aid2 { 15, 16, 9, 13, 13, 10, 17, 27, 17, 10, 11, 13, 10, 12, 17, 21, 22, 14, 23, 15, 16, 18, 19, 20, 24, 20, 25, 26 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 9, ltop 3, lbottom 10, right 12, rtop 14, rbottom 23, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 55116, 10, -4 }, { 71753, 10, -4 }, { 39595, 10, -4 }, { 74888, 10, -4 }, { 76698, 10, -4 }, { 56808, 10, -4 }, { 45981, 10, -4 }, { 47026, 10, -4 }, { 60875, 10, -4 }, { 3732, 10, -3 }, { 61808, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 7082, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 61307, 10, -4 }, { 54859, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 81054, 10, -4 } }, y { { -13494, 10, -4 }, { -13494, 10, -4 }, { -2562, 10, -4 }, { 3824, 10, -4 }, { 18142, 10, -4 }, { 32846, 10, -4 }, { 15621, 10, -4 }, { 1353, 10, -3 }, { 1506, 10, -4 }, { 11451, 10, -4 }, { 22666, 10, -4 }, { -3494, 10, -4 }, { 487, 10, -3 }, { -13494, 10, -4 }, { -18494, 10, -4 }, { -18494, 10, -4 }, { 23711, 10, -4 }, { -28494, 10, -4 }, { -28494, 10, -4 }, { -33494, 10, -4 }, { 2885, 10, -3 }, { 24165, 10, -4 }, { -394, 10, -4 }, { -31594, 10, -4 }, { -31594, 10, -4 }, { -39694, 10, -4 }, { 33494, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 18, 19 }, aid2 { 15, 16, 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 { 473, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371807230006600000000000000000000000001600000003000 00000000000000010000001E06000800000C02C1D8243008830002088C0221D218008200006005 180888008802C80A20228113308020002086009889870080000E00000000008100000000000001 020000000000000000'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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-t hiazolidin-3-yl]acetic 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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan ylidene-3-thiazolidinyl]acetic 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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2 -sulfanylidene-1,3-thiazolidin-3-yl]acetic 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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan ylidene-1,3-thiazolidin-3-yl]acetic 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 "2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidan ylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic 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 "2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazo lidin-3-yl]acetic 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/C12H7Cl2NO3S2/c13-7-2-1-3-8(14)6(7)4-9-11(18)15(5 -10(16)17)12(19)20-9/h1-4H,5H2,(H,16,17)/b9-4-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MCMUUPOKFPCOKG-WTKPLQERSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 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 "346.9244408" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H7Cl2NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.2" }, { 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)Cl)C=C2C(=O)N(C(=S)S2)CC(=O)O)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(=C(C(=C1)Cl)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)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 { 115, 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 "346.9244408" } }, count { heavy-atom 20, 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 } } }