PC-Compounds ::= { { id { id cid 5712614 }, 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 }, element { cl, cl, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 26, 26, 26 }, aid2 { 19, 24, 10, 12, 11, 25, 26, 25, 9, 10, 11, 10, 15, 13, 14, 12, 18, 16, 27, 17, 28, 20, 21, 19, 29, 19, 30, 25, 31, 22, 32, 23, 33, 24, 34, 24, 35, 36, 37, 38 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 3, lbottom 11, right 18, rtop 25, rbottom 31, 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 }, conformers { { x { { 67326, 10, -4 }, { 2, 10, 0 }, { 62326, 10, -4 }, { 84927, 10, -4 }, { 80015, 10, -4 }, { 64192, 10, -4 }, { 67326, 10, -4 }, { 49726, 10, -4 }, { 67326, 10, -4 }, { 59236, 10, -4 }, { 75417, 10, -4 }, { 72326, 10, -4 }, { 75987, 10, -4 }, { 58666, 10, -4 }, { 42294, 10, -4 }, { 75987, 10, -4 }, { 58666, 10, -4 }, { 78204, 10, -4 }, { 67326, 10, -4 }, { 32784, 10, -4 }, { 44374, 10, -4 }, { 25352, 10, -4 }, { 36942, 10, -4 }, { 27431, 10, -4 }, { 74137, 10, -4 }, { 75948, 10, -4 }, { 81356, 10, -4 }, { 53297, 10, -4 }, { 81356, 10, -4 }, { 53297, 10, -4 }, { 8437, 10, -3 }, { 31495, 10, -4 }, { 5027, 10, -3 }, { 19456, 10, -4 }, { 38231, 10, -4 }, { 81611, 10, -4 }, { 73426, 10, -4 }, { 70284, 10, -4 } }, y { { -4492, 10, -3 }, { 24633, 10, -4 }, { 10469, 10, -4 }, { -2132, 10, -4 }, { 35784, 10, -4 }, { 28739, 10, -4 }, { -492, 10, -3 }, { -2132, 10, -4 }, { -1492, 10, -3 }, { 958, 10, -4 }, { 958, 10, -4 }, { 10469, 10, -4 }, { -1992, 10, -3 }, { -1992, 10, -3 }, { 4559, 10, -4 }, { -2992, 10, -3 }, { -2992, 10, -3 }, { 18559, 10, -4 }, { -3492, 10, -3 }, { 1469, 10, -4 }, { 14341, 10, -4 }, { 816, 10, -3 }, { 21032, 10, -4 }, { 17942, 10, -4 }, { 27694, 10, -4 }, { 4492, 10, -3 }, { -1682, 10, -3 }, { -1682, 10, -3 }, { -3302, 10, -3 }, { -3302, 10, -3 }, { 17911, 10, -4 }, { -4596, 10, -4 }, { 16256, 10, -4 }, { 6244, 10, -4 }, { 27096, 10, -4 }, { 47442, 10, -4 }, { 50584, 10, -4 }, { 42398, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 13, 14, 15, 15, 16, 17, 20, 21, 22, 23 }, aid2 { 13, 14, 16, 17, 20, 21, 19, 19, 22, 23, 24, 24 } } } } } }, 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 { 61, 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 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371C07B30004600000000000000000000000001600000003060 00000000000000014000001E0600000000080A81D02233C883000408A80025D27C008210016107 100988000066C8082422C1BB91843008608400C8E9871000000000004000000000000000800000 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 "methyl (2Z)-2-[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-thiazolidin-5-yliden e]acetate" }, { 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 "(2Z)-2-[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-5 -thiazolidinylidene]acetic acid methyl ester" }, { 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 "methyl (2Z)-2-[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolid in-5-ylidene]acetate" }, { 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 "methyl (2Z)-2-[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl idene]acetate" }, { 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 "methyl (2Z)-2-[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-oxidanylidene-1,3-thiazo lidin-5-ylidene]ethanoate" }, { 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 "(2Z)-2-[3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-4-keto- thiazolidin-5-ylidene]acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H12Cl2N2O3S/c1-25-16(23)10-15-17(24)22(14-8-4- 12(20)5-9-14)18(26-15)21-13-6-2-11(19)3-7-13/h2-10H,1H3/b15-10-,21-18?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZYHQJMJGLZQBRX-AHSZANDNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.9945688" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H12Cl2N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C=C1C(=O)N(C(=NC2=CC=C(C=C2)Cl)S1)C3=CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)/C=C\1/C(=O)N(C(=NC2=CC=C(C=C2)Cl)S1)C3=CC=C(C=C3)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 { 843, 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 "405.9945688" } }, 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 } } }