PC-Compounds ::= { { id { id cid 52085384 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, s, o, o, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 11, 11, 20, 21, 18, 7, 9, 11, 8, 18, 33, 8, 10, 28, 29, 12, 13, 30, 15, 31, 16, 32, 15, 16, 26, 34, 35, 19, 22, 23, 20, 27, 36, 37, 38, 39, 24, 25, 24, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 32601, 10, -4 }, { 2, 10, 0 }, { 89086, 10, -4 }, { 74223, 10, -4 }, { 37601, 10, -4 }, { 62633, 10, -4 }, { 45691, 10, -4 }, { 55202, 10, -4 }, { 37601, 10, -4 }, { 42601, 10, -4 }, { 29511, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 11138, 10, -3 }, { 72144, 10, -4 }, { 118811, 10, -4 }, { 79575, 10, -4 }, { 96517, 10, -4 }, { 113459, 10, -4 }, { 101869, 10, -4 }, { 106028, 10, -4 }, { 94438, 10, -4 }, { 37601, 10, -4 }, { 128322, 10, -4 }, { 52291, 10, -4 }, { 60087, 10, -4 }, { 46245, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 61344, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 121722, 10, -4 }, { 113926, 10, -4 }, { 82486, 10, -4 }, { 74689, 10, -4 }, { 119356, 10, -4 }, { 10058, 10, -3 }, { 107317, 10, -4 }, { 88541, 10, -4 }, { 31401, 10, -4 }, { 37601, 10, -4 }, { 43801, 10, -4 }, { 126406, 10, -4 }, { 134218, 10, -4 }, { 130238, 10, -4 } }, y { { 17011, 10, -4 }, { 441, 10, -3 }, { 11612, 10, -4 }, { -177, 10, -3 }, { 1622, 10, -4 }, { 11101, 10, -4 }, { 75, 10, -2 }, { 441, 10, -3 }, { -8378, 10, -4 }, { 17011, 10, -4 }, { 75, 10, -2 }, { -13378, 10, -4 }, { -13378, 10, -4 }, { -28378, 10, -4 }, { -23378, 10, -4 }, { -23378, 10, -4 }, { 31686, 10, -4 }, { 8011, 10, -4 }, { 38378, 10, -4 }, { 14702, 10, -4 }, { 18304, 10, -4 }, { 21905, 10, -4 }, { 34776, 10, -4 }, { 15214, 10, -4 }, { 28085, 10, -4 }, { -38378, 10, -4 }, { 35287, 10, -4 }, { -1064, 10, -4 }, { 593, 10, -4 }, { 22027, 10, -4 }, { -10278, 10, -4 }, { -10278, 10, -4 }, { 17166, 10, -4 }, { -26478, 10, -4 }, { -26478, 10, -4 }, { 43852, 10, -4 }, { 42195, 10, -4 }, { 20177, 10, -4 }, { 1852, 10, -3 }, { 19989, 10, -4 }, { 40841, 10, -4 }, { 9149, 10, -4 }, { 30001, 10, -4 }, { -38378, 10, -4 }, { -44578, 10, -4 }, { -38378, 10, -4 }, { 29391, 10, -4 }, { 33372, 10, -4 }, { 41184, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 9, 9, 12, 13, 14, 14, 17, 17, 21, 21, 22, 23 }, aid2 { 10, 11, 7, 11, 10, 12, 13, 15, 16, 15, 16, 22, 23, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 55, 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 "2021.05.07" }, value ival 4 }, { 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 7 }, { 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 '00000371E07B30006000000000000000000000000001000000003060 00000000000000014000001E04100000000C0CE5D806B2C683C004088C02255250028208006122 080888804E6C880E6622C4B19F973828E4D611D8E80790C0800E28000000000000005000000000 000000000000000000'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 "2-(4-ethylphenoxy)-N-[[3-(p-tolyl)-2-thioxo-thiazol-4-yl]m ethyl]acetamide" }, { 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 "2-(4-ethylphenoxy)-N-[[3-(4-methylphenyl)-2-sulfanylidene- 4-thiazolyl]methyl]acetamide" }, { 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 "2-(4-ethylphenoxy)-N-[[3-(4-methylphenyl)-2-sulfany lidene-1,3-thiazol-4-yl]methyl]acetamide" }, { 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 "2-(4-ethylphenoxy)-N-[[3-(4-methylphenyl)-2-sulfanylidene- 1,3-thiazol-4-yl]methyl]acetamide" }, { 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 "2-(4-ethylphenoxy)-N-[[3-(4-methylphenyl)-2-sulfanylidene- 1,3-thiazol-4-yl]methyl]ethanamide" }, { 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 "2-(4-ethylphenoxy)-N-[[3-(p-tolyl)-2-thioxo-4-thiazolin-4- yl]methyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22N2O2S2/c1-3-16-6-10-19(11-7-16)25-13-20(24) 22-12-18-14-27-21(26)23(18)17-8-4-15(2)5-9-17/h4-11,14H,3,12-13H2,1-2H3,(H,22, 24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PDOLMOOZOFFEBT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "398.11227030" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)OCC(=O)NCC2=CSC(=S)N2C3=CC=C(C=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)OCC(=O)NCC2=CSC(=S)N2C3=CC=C(C=C3)C" }, { 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 { 99, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.11227030" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }