PC-Compounds ::= { { id { id cid 20923688 }, 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 { o, 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, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 29, 21, 30, 16, 17, 26, 31, 9, 12, 13, 15, 17, 34, 16, 19, 35, 10, 14, 13, 39, 40, 16, 32, 33, 14, 17, 18, 20, 22, 24, 25, 21, 36, 23, 23, 37, 38, 27, 41, 28, 42, 27, 28, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, 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, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, 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, 51, 52, 53 }, conformers { { x { { 2866, 10, -3 }, { 63301, 10, -4 }, { 51506, 10, -4 }, { 63301, 10, -4 }, { 5106, 10, -3 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 67329, 10, -4 }, { 49641, 10, -4 }, { 46551, 10, -4 }, { 72242, 10, -4 }, { 65519, 10, -4 }, { 62731, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 61452, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63262, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 53317, 10, -4 }, { 6914, 10, -3 }, { 55127, 10, -4 }, { 49249, 10, -4 }, { 65072, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 56938, 10, -4 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 40611, 10, -4 }, { 73495, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 49672, 10, -4 }, { 75306, 10, -4 }, { 43083, 10, -4 }, { 68717, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 61954, 10, -4 }, { 60582, 10, -4 }, { 51922, 10, -4 } }, y { { -40168, 10, -4 }, { -60168, 10, -4 }, { 18491, 10, -4 }, { -30168, 10, -4 }, { 62078, 10, -4 }, { 22, 10, -3 }, { -30168, 10, -4 }, { 25536, 10, -4 }, { 22, 10, -3 }, { -929, 10, -3 }, { -1238, 10, -3 }, { 831, 10, -3 }, { -929, 10, -3 }, { -15168, 10, -4 }, { -40168, 10, -4 }, { 17446, 10, -4 }, { -25168, 10, -4 }, { -45168, 10, -4 }, { 34672, 10, -4 }, { -45168, 10, -4 }, { -55168, 10, -4 }, { -55168, 10, -4 }, { -60168, 10, -4 }, { 35717, 10, -4 }, { 42762, 10, -4 }, { 52942, 10, -4 }, { 44852, 10, -4 }, { 51897, 10, -4 }, { -45168, 10, -4 }, { -70168, 10, -4 }, { 70168, 10, -4 }, { 3851, 10, -4 }, { 11778, 10, -4 }, { -27068, 10, -4 }, { 24888, 10, -4 }, { -42068, 10, -4 }, { -58268, 10, -4 }, { -66368, 10, -4 }, { -8232, 10, -4 }, { -18445, 10, -4 }, { 30701, 10, -4 }, { 42114, 10, -4 }, { 455, 10, -2 }, { 56913, 10, -4 }, { -39799, 10, -4 }, { -48268, 10, -4 }, { -50538, 10, -4 }, { -70168, 10, -4 }, { -76368, 10, -4 }, { -70168, 10, -4 }, { 66524, 10, -4 }, { 75184, 10, -4 }, { 73812, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 10, 13, 15, 15, 18, 19, 19, 20, 21, 22, 24, 25, 26, 26 }, aid2 { 9, 13, 10, 14, 14, 18, 20, 22, 24, 25, 21, 23, 23, 27, 28, 27, 28 } } } } } }, 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 { 603, 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 8 }, { 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 3 }, { 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 '00000371E07BB8000000000000000000000000000001600000003060 0000000000000001D000001E0018000000080CC1960633F692C80400AA0127727400820C0727B2 001CD801AF7CC88E662AC4F1BB9530A876D41BD8E847F050030001400002000010000280000400 002000000000000000'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 "5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2- oxo-ethyl]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 "2021.10.14" }, value sval "5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2- oxoethyl]-4-triazolecarboxamide" }, { 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 "5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanil ino)-2-oxoethyl]triazole-4-carboxamide" }, { 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 "5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyanilino)-2- oxoethyl]triazole-4-carboxamide" }, { 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 "5-azanyl-N-(2,5-dimethoxyphenyl)-1-[2-[(4-methoxyphenyl)am ino]-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 "2021.10.14" }, value sval "5-amino-N-(2,5-dimethoxyphenyl)-1-[2-keto-2-(p-anisidino)e thyl]triazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H22N6O5/c1-29-13-6-4-12(5-7-13)22-17(27)11-26- 19(21)18(24-25-26)20(28)23-15-10-14(30-2)8-9-16(15)31-3/h4-10H,11,21H2,1-3H3,( H,22,27)(H,23,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CCFNVHFUGDJQHK-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 { 2, 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 "426.16516782" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22N6O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "426.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)OC)O C)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)OC)O C)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 143, 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 "426.16516782" } }, 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 } } }