PC-Compounds ::= { { id { id cid 20923692 }, 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, 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 } }, bonds { aid1 { 1, 2, 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, 16, 16, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 20, 30, 22, 31, 17, 18, 27, 32, 10, 13, 14, 16, 18, 35, 17, 19, 36, 11, 15, 14, 39, 40, 17, 33, 34, 15, 18, 20, 21, 24, 25, 23, 22, 37, 26, 26, 38, 28, 41, 29, 42, 43, 28, 29, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, 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, double, single, single, double, single, single, single, double, single, single, double, 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 { { 7095, 10, -3 }, { 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 }, { 63262, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 6914, 10, -3 }, { 53317, 10, -4 }, { 45981, 10, -4 }, { 55127, 10, -4 }, { 65072, 10, -4 }, { 49249, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 41115, 10, -4 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 40611, 10, -4 }, { 73495, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 75306, 10, -4 }, { 49672, 10, -4 }, { 45981, 10, -4 }, { 43083, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 41763, 10, -4 }, { 34949, 10, -4 }, { 40467, 10, -4 } }, y { { 6351, 10, -3 }, { -36646, 10, -4 }, { -56646, 10, -4 }, { 22014, 10, -4 }, { -26646, 10, -4 }, { 656, 10, -2 }, { 3743, 10, -4 }, { -26646, 10, -4 }, { 29059, 10, -4 }, { 3743, 10, -4 }, { -5768, 10, -4 }, { -8858, 10, -4 }, { 11833, 10, -4 }, { -5768, 10, -4 }, { -11646, 10, -4 }, { -36646, 10, -4 }, { 20968, 10, -4 }, { -21646, 10, -4 }, { 38194, 10, -4 }, { -41646, 10, -4 }, { -41646, 10, -4 }, { -51646, 10, -4 }, { -51646, 10, -4 }, { 46284, 10, -4 }, { 39239, 10, -4 }, { -56646, 10, -4 }, { 56465, 10, -4 }, { 5542, 10, -3 }, { 48375, 10, -4 }, { -41646, 10, -4 }, { -66646, 10, -4 }, { 66646, 10, -4 }, { 7373, 10, -4 }, { 153, 10, -2 }, { -23546, 10, -4 }, { 2841, 10, -3 }, { -38546, 10, -4 }, { -54746, 10, -4 }, { -4709, 10, -4 }, { -14922, 10, -4 }, { 45636, 10, -4 }, { 34223, 10, -4 }, { -62846, 10, -4 }, { 49023, 10, -4 }, { -36276, 10, -4 }, { -44746, 10, -4 }, { -47015, 10, -4 }, { -66646, 10, -4 }, { -72846, 10, -4 }, { -66646, 10, -4 }, { 72812, 10, -4 }, { 67294, 10, -4 }, { 6048, 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, 16, 16, 19, 19, 20, 21, 22, 23, 24, 25, 27, 27 }, aid2 { 10, 14, 11, 15, 15, 20, 21, 24, 25, 23, 22, 26, 26, 28, 29, 28, 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 { 646, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 '00000371E07BB8000400000000000000000000000001600000003060 0000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7 401CD801AF7FC88E662BC5F3BB9530A876D41BD8E847F050030001400002020018000280000404 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-( 2,5-dimethoxyphenyl)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-(2, 5-dimethoxyphenyl)-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>-(2,5-dimethoxyphenyl)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-(2, 5-dimethoxyphenyl)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-1-[2-[(3-chloranyl-4-methoxy-phenyl)amino]-2-oxid anylidene-ethyl]-N-(2,5-dimethoxyphenyl)-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- (2,5-dimethoxyphenyl)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/C20H21ClN6O5/c1-30-12-5-7-16(32-3)14(9-12)24-20(2 9)18-19(22)27(26-25-18)10-17(28)23-11-4-6-15(31-2)13(21)8-11/h4-9H,10,22H2,1-3 H3,(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 "HAQNSELYVCQTBF-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 { 26, 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 "460.1261955" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21ClN6O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)OC)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=CC(=C(C=C1)OC)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 { 143, 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 "460.1261955" } }, count { heavy-atom 32, 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 } } }