PC-Compounds ::= { { id { id cid 52085428 }, 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, 50 }, element { s, s, o, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 12, 12, 15, 22, 19, 20, 18, 8, 10, 12, 9, 18, 34, 9, 11, 29, 30, 13, 14, 31, 16, 32, 17, 33, 16, 17, 35, 36, 19, 37, 38, 23, 24, 25, 26, 27, 28, 39, 40, 25, 41, 26, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, 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, single, double, single, double, single, single, single, single, 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, 50 }, conformers { { x { { 32601, 10, -4 }, { 2, 10, 0 }, { 37601, 10, -4 }, { 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 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 37601, 10, -4 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 72144, 10, -4 }, { 79575, 10, -4 }, { 96517, 10, -4 }, { 11138, 10, -3 }, { 2894, 10, -3 }, { 106028, 10, -4 }, { 94438, 10, -4 }, { 113459, 10, -4 }, { 101869, 10, -4 }, { 118811, 10, -4 }, { 2894, 10, -3 }, { 52291, 10, -4 }, { 60087, 10, -4 }, { 46245, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 61344, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 82486, 10, -4 }, { 74689, 10, -4 }, { 2682, 10, -3 }, { 22835, 10, -4 }, { 107317, 10, -4 }, { 88541, 10, -4 }, { 119356, 10, -4 }, { 10058, 10, -3 }, { 12296, 10, -3 }, { 123419, 10, -4 }, { 114663, 10, -4 }, { 2274, 10, -3 }, { 2894, 10, -3 }, { 3514, 10, -3 } }, y { { 24511, 10, -4 }, { 1191, 10, -3 }, { -30878, 10, -4 }, { 19112, 10, -4 }, { 573, 10, -3 }, { 9122, 10, -4 }, { 18601, 10, -4 }, { 15, 10, -1 }, { 1191, 10, -3 }, { -878, 10, -4 }, { 24511, 10, -4 }, { 15, 10, -1 }, { -5878, 10, -4 }, { -5878, 10, -4 }, { -20878, 10, -4 }, { -15878, 10, -4 }, { -15878, 10, -4 }, { 15511, 10, -4 }, { 22202, 10, -4 }, { 25804, 10, -4 }, { 39186, 10, -4 }, { -35878, 10, -4 }, { 22714, 10, -4 }, { 35585, 10, -4 }, { 29405, 10, -4 }, { 42276, 10, -4 }, { 45878, 10, -4 }, { -45878, 10, -4 }, { 6436, 10, -4 }, { 8093, 10, -4 }, { 29527, 10, -4 }, { -2778, 10, -4 }, { -2778, 10, -4 }, { 24666, 10, -4 }, { -18978, 10, -4 }, { -18978, 10, -4 }, { 27677, 10, -4 }, { 2602, 10, -3 }, { -30052, 10, -4 }, { -36954, 10, -4 }, { 16649, 10, -4 }, { 37501, 10, -4 }, { 27489, 10, -4 }, { 48341, 10, -4 }, { 4127, 10, -3 }, { 50026, 10, -4 }, { 50485, 10, -4 }, { -45878, 10, -4 }, { -52078, 10, -4 }, { -45878, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 10, 10, 13, 14, 15, 15, 20, 20, 21, 21, 23, 24 }, aid2 { 11, 12, 8, 12, 11, 13, 14, 16, 17, 16, 17, 23, 24, 25, 26, 25, 26 } } } } } }, 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 { 568, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 8 }, { 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 080888804E6C880E6622C4B19F973828E4D611D8E807B0C0000E20400000000000004080000000 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 "N-[[3-(4-ethoxyphenyl)-2-thioxo-thiazol-4-yl]methyl]-2-(4- methylphenoxy)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 "N-[[3-(4-ethoxyphenyl)-2-sulfanylidene-4-thiazolyl]methyl] -2-(4-methylphenoxy)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 "N-[[3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol- 4-yl]methyl]-2-(4-methylphenoxy)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 "N-[[3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]me thyl]-2-(4-methylphenoxy)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 "N-[[3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]me thyl]-2-(4-methylphenoxy)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-methylphenoxy)-N-[(3-p-phenetyl-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/C21H22N2O3S2/c1-3-25-18-10-6-16(7-11-18)23-17(14- 28-21(23)27)12-22-20(24)13-26-19-8-4-15(2)5-9-19/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 "IILNHOZJTZKPEM-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 { 41, 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 "414.10718492" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)N2C(=CSC2=S)CNC(=O)COC3=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 "CCOC1=CC=C(C=C1)N2C(=CSC2=S)CNC(=O)COC3=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 { 108, 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 "414.10718492" } }, count { heavy-atom 28, 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 } } }