PC-Compounds ::= { { id { id cid 22423704 }, 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 { cl, cl, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 25, 28, 20, 30, 16, 17, 24, 31, 10, 13, 14, 16, 18, 34, 17, 19, 35, 11, 15, 14, 38, 39, 16, 32, 33, 15, 17, 21, 22, 20, 23, 27, 25, 36, 26, 37, 28, 40, 25, 26, 41, 29, 42, 29, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, 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 { { 7095, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 51506, 10, -4 }, { 63301, 10, -4 }, { 5106, 10, -3 }, { 59641, 10, -4 }, { 67329, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 46551, 10, -4 }, { 72242, 10, -4 }, { 65519, 10, -4 }, { 62731, 10, -4 }, { 54641, 10, -4 }, { 61452, 10, -4 }, { 54641, 10, -4 }, { 63262, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6914, 10, -3 }, { 53317, 10, -4 }, { 54641, 10, -4 }, { 55127, 10, -4 }, { 65072, 10, -4 }, { 49249, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 41115, 10, -4 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 73495, 10, -4 }, { 40611, 10, -4 }, { 75306, 10, -4 }, { 49672, 10, -4 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 6001, 10, -3 }, { 43083, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 41763, 10, -4 }, { 34949, 10, -4 }, { 40467, 10, -4 } }, y { { 5851, 10, -3 }, { -61646, 10, -4 }, { -41646, 10, -4 }, { 17014, 10, -4 }, { -31646, 10, -4 }, { 606, 10, -2 }, { -1257, 10, -4 }, { 24059, 10, -4 }, { -31646, 10, -4 }, { -1257, 10, -4 }, { -10768, 10, -4 }, { -13858, 10, -4 }, { 6833, 10, -4 }, { -10768, 10, -4 }, { -16646, 10, -4 }, { 15968, 10, -4 }, { -26646, 10, -4 }, { 33194, 10, -4 }, { -41646, 10, -4 }, { -46646, 10, -4 }, { 41284, 10, -4 }, { 34239, 10, -4 }, { -46646, 10, -4 }, { 51465, 10, -4 }, { 5042, 10, -3 }, { 43375, 10, -4 }, { -56646, 10, -4 }, { -56646, 10, -4 }, { -61646, 10, -4 }, { -46646, 10, -4 }, { 61646, 10, -4 }, { 2373, 10, -4 }, { 103, 10, -2 }, { 2341, 10, -3 }, { -28546, 10, -4 }, { 40636, 10, -4 }, { 29223, 10, -4 }, { -9709, 10, -4 }, { -19922, 10, -4 }, { -43546, 10, -4 }, { 44023, 10, -4 }, { -59746, 10, -4 }, { -67846, 10, -4 }, { -41276, 10, -4 }, { -49746, 10, -4 }, { -52015, 10, -4 }, { 67812, 10, -4 }, { 62294, 10, -4 }, { 5548, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 11, 14, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 27, 28 }, aid2 { 10, 14, 11, 15, 15, 21, 22, 20, 23, 27, 25, 26, 28, 25, 26, 29, 29 } } } } } }, 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 { 632, 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 7 }, { 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 3 }, { 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 '00000371E07BB8000600000000000000000000000001600000003060 0000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7 401CD801AF7FC88E662BC5F3BB9530A874D413D8E847B0400000006000000200180000C0000004 003000000000000000'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 "5-amino-1-[2-(3-chloro-4-methoxy-anilino)-2-oxo-ethyl]-N-( 5-chloro-2-methoxy-phenyl)triazole-4-carboxamide" }, { 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 "5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-(5- chloro-2-methoxyphenyl)-4-triazolecarboxamide" }, { 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 "5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N< /I>-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide" }, { 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 "5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-(5- chloro-2-methoxyphenyl)triazole-4-carboxamide" }, { 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 "5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(3-chloran yl-4-methoxy-phenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide" }, { 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 "5-amino-1-[2-(3-chloro-4-methoxy-anilino)-2-keto-ethyl]-N- (5-chloro-2-methoxy-phenyl)triazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H18Cl2N6O4/c1-30-14-6-4-11(8-12(14)21)23-16(28 )9-27-18(22)17(25-26-27)19(29)24-13-7-10(20)3-5-15(13)31-2/h3-8H,9,22H2,1-2H3, (H,23,28)(H,24,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WIAQKRGPMJGOFJ-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 { 33, 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 "464.0766585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18Cl2N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3) OC)Cl)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3) OC)Cl)N" }, { 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 { 133, 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 "464.0766585" } }, count { heavy-atom 31, 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 } } }