PC-Compounds ::= { { id { id cid 9668037 }, 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, 39 }, element { cl, cl, s, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 26, 26, 26 }, aid2 { 11, 23, 14, 16, 25, 26, 25, 10, 16, 8, 16, 36, 24, 10, 11, 12, 14, 17, 18, 27, 19, 20, 24, 28, 21, 22, 25, 23, 29, 23, 30, 21, 31, 22, 32, 33, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 24, rtop 13, rbottom 35, 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, 39 }, conformers { { x { { 21534, 10, -4 }, { 38854, 10, -4 }, { 43854, 10, -4 }, { 36558, 10, -4 }, { 52381, 10, -4 }, { 30764, 10, -4 }, { 27976, 10, -4 }, { 32044, 10, -4 }, { 38854, 10, -4 }, { 38854, 10, -4 }, { 30194, 10, -4 }, { 47515, 10, -4 }, { 30233, 10, -4 }, { 46944, 10, -4 }, { 38368, 10, -4 }, { 33854, 10, -4 }, { 30194, 10, -4 }, { 47515, 10, -4 }, { 40179, 10, -4 }, { 24356, 10, -4 }, { 44246, 10, -4 }, { 28423, 10, -4 }, { 38854, 10, -4 }, { 26166, 10, -4 }, { 42436, 10, -4 }, { 40625, 10, -4 }, { 52884, 10, -4 }, { 52841, 10, -4 }, { 24825, 10, -4 }, { 52884, 10, -4 }, { 43823, 10, -4 }, { 1819, 10, -3 }, { 50412, 10, -4 }, { 24779, 10, -4 }, { 2, 10, 0 }, { 2181, 10, -3 }, { 46289, 10, -4 }, { 43147, 10, -4 }, { 34961, 10, -4 } }, y { { -37236, 10, -4 }, { -67236, 10, -4 }, { -11847, 10, -4 }, { 581, 10, -2 }, { 51056, 10, -4 }, { -21358, 10, -4 }, { -3757, 10, -4 }, { 5378, 10, -4 }, { -37236, 10, -4 }, { -27236, 10, -4 }, { -42236, 10, -4 }, { -42236, 10, -4 }, { 22604, 10, -4 }, { -21358, 10, -4 }, { 40875, 10, -4 }, { -11847, 10, -4 }, { -52236, 10, -4 }, { -52236, 10, -4 }, { 23649, 10, -4 }, { 30694, 10, -4 }, { 32785, 10, -4 }, { 3983, 10, -3 }, { -57236, 10, -4 }, { 13468, 10, -4 }, { 5001, 10, -3 }, { 67236, 10, -4 }, { -39136, 10, -4 }, { -23274, 10, -4 }, { -55336, 10, -4 }, { -55336, 10, -4 }, { 18633, 10, -4 }, { 30046, 10, -4 }, { 33433, 10, -4 }, { 44845, 10, -4 }, { 1282, 10, -3 }, { -4405, 10, -4 }, { 64714, 10, -4 }, { 729, 10, -2 }, { 69758, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 9, 9, 10, 11, 12, 13, 13, 15, 15, 17, 18, 19, 20 }, aid2 { 14, 16, 10, 16, 11, 12, 14, 17, 18, 19, 20, 21, 22, 23, 23, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 503, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371C07B30004600000000000000000000000001600000003060 0000000000000001D000001E06180000000C0AC5DE26B399926A1408AC0334F36C0092F0A9650F 390C8835302ED88826B2A1B71984310864C80308A9A798C8B08E44000000008100008800000001 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 4-[(E)-[[4-(2,4-dichlorophenyl)thiazol-2-yl]hydrazono]methyl]benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[(E)-[[4-(2,4-dichlorophenyl)-2-thiazolyl]hydrazinyliden e]methyl]benzoic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 4-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methy l]benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 4-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzo ate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 4-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzo ate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[(E)-[[4-(2,4-dichlorophenyl)thiazol-2-yl]hydrazono]meth yl]benzoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13Cl2N3O2S/c1-25-17(24)12-4-2-11(3-5-12)9-21- 23-18-22-16(10-26-18)14-7-6-13(19)8-15(14)20/h2-10H,1H3,(H,22,23)/b21-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FQZLCXQAPMZMJU-ZVBGSRNCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.0105532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13Cl2N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=CC=C(C=C1)C=NNC2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=CC=C(C=C1)/C=N/NC2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 918, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.0105532" } }, 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 } } }