PC-Compounds ::= { { id { id cid 46264122 }, 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, 51, 52, 53 }, element { cl, s, s, o, o, o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 10, 16, 16, 20, 18, 19, 17, 27, 12, 17, 37, 11, 16, 26, 27, 46, 11, 13, 14, 13, 15, 34, 15, 35, 36, 18, 38, 39, 22, 23, 27, 40, 41, 24, 25, 28, 24, 42, 25, 43, 44, 45, 29, 30, 47, 48, 49, 31, 32, 50, 33, 51, 33, 52, 53 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 51, 52, 53 }, conformers { { x { { 161901, 10, -4 }, { 116065, 10, -4 }, { 131901, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 151901, 10, -4 }, { 80622, 10, -4 }, { 116065, 10, -4 }, { 151901, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 121901, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 136901, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 161901, 10, -4 }, { 146901, 10, -4 }, { 2, 10, 0 }, { 166901, 10, -4 }, { 166901, 10, -4 }, { 176901, 10, -4 }, { 176901, 10, -4 }, { 181901, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 80622, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 131075, 10, -4 }, { 137977, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 148801, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 163801, 10, -4 }, { 180001, 10, -4 }, { 180001, 10, -4 }, { 188101, 10, -4 } }, y { { 49, 10, -3 }, { 8538, 10, -4 }, { 49, 10, -3 }, { 549, 10, -3 }, { -451, 10, -3 }, { 49, 10, -3 }, { 1049, 10, -3 }, { -7557, 10, -4 }, { -1683, 10, -3 }, { 549, 10, -3 }, { -451, 10, -3 }, { 549, 10, -3 }, { 1049, 10, -3 }, { -951, 10, -3 }, { -451, 10, -3 }, { 49, 10, -3 }, { 549, 10, -3 }, { 1049, 10, -3 }, { 1049, 10, -3 }, { -817, 10, -3 }, { 2049, 10, -3 }, { 549, 10, -3 }, { 2049, 10, -3 }, { 1049, 10, -3 }, { 2549, 10, -3 }, { -1683, 10, -3 }, { -817, 10, -3 }, { 2549, 10, -3 }, { -817, 10, -3 }, { -2549, 10, -3 }, { -817, 10, -3 }, { -2549, 10, -3 }, { -1683, 10, -3 }, { 1669, 10, -3 }, { -1571, 10, -3 }, { -761, 10, -3 }, { 1669, 10, -3 }, { 1524, 10, -3 }, { 1524, 10, -3 }, { -1029, 10, -3 }, { -14276, 10, -4 }, { -71, 10, -3 }, { 2359, 10, -3 }, { 739, 10, -3 }, { 3169, 10, -3 }, { -222, 10, -2 }, { 3086, 10, -3 }, { 2859, 10, -3 }, { 20121, 10, -4 }, { -3086, 10, -3 }, { -2801, 10, -4 }, { -3086, 10, -3 }, { -1683, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 10, 10, 11, 12, 12, 14, 19, 19, 21, 21, 22, 23, 26, 26, 29, 30, 31, 32 }, aid2 { 10, 16, 11, 16, 11, 13, 14, 13, 15, 15, 22, 23, 24, 25, 24, 25, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 665, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30006400000000000000000000000001600000003060 C000000000005801F400001E06100000000C0EA5DE22B2C7B2C81408AC032572540283F9A0612F 3848983C766E980E26A2E5B39FC7382CE4D411D8E80790C0000E20008000200001104001000040 000220000000000000'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 "N-[2-[2-(2-chloroanilino)-2-oxo-ethyl]sulfanyl-1,3-benzoth iazol-6-yl]-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 "2021.10.14" }, value sval "N-[2-[[2-(2-chloroanilino)-2-oxoethyl]thio]-1,3-benzothiaz ol-6-yl]-2-(4-methylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-b enzothiazol-6-yl]-2-(4-methylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothi azol-6-yl]-2-(4-methylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]sulf anyl-1,3-benzothiazol-6-yl]-2-(4-methylphenoxy)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[[2-(2-chloroanilino)-2-keto-ethyl]thio]-1,3-benzothi azol-6-yl]-2-(4-methylphenoxy)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H20ClN3O3S2/c1-15-6-9-17(10-7-15)31-13-22(29)2 6-16-8-11-20-21(12-16)33-24(28-20)32-14-23(30)27-19-5-3-2-4-18(19)25/h2-12H,13 -14H2,1H3,(H,26,29)(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DTUDBGBRCPIZLO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 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 "497.0634615" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H20ClN3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "498.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)OCC(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=C C=C4Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)OCC(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=C C=C4Cl" }, { 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 { 134, 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 "497.0634615" } }, count { heavy-atom 33, 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 } } }