PC-Compounds ::= { { id { id cid 27261436 }, 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 }, element { cl, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 15, 25, 17, 26, 14, 7, 10, 13, 12, 14, 27, 8, 11, 10, 34, 35, 11, 14, 15, 16, 18, 19, 20, 17, 28, 21, 22, 29, 23, 30, 21, 31, 32, 24, 24, 33, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 91287, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 46551, 10, -4 }, { 72242, 10, -4 }, { 62731, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 65519, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 75464, 10, -4 }, { 61452, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 81342, 10, -4 }, { 67329, 10, -4 }, { 77275, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 77986, 10, -4 }, { 55286, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 64808, 10, -4 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 80919, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 } }, y { { 36626, 10, -4 }, { -17852, 10, -4 }, { -37852, 10, -4 }, { -7852, 10, -4 }, { 22536, 10, -4 }, { -7852, 10, -4 }, { 22536, 10, -4 }, { 13026, 10, -4 }, { 9936, 10, -4 }, { 13026, 10, -4 }, { 7148, 10, -4 }, { -17852, 10, -4 }, { 30626, 10, -4 }, { -2852, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { -32852, 10, -4 }, { 29581, 10, -4 }, { 39762, 10, -4 }, { -32852, 10, -4 }, { -37852, 10, -4 }, { 37671, 10, -4 }, { 47852, 10, -4 }, { 46807, 10, -4 }, { -22852, 10, -4 }, { -47852, 10, -4 }, { -4752, 10, -4 }, { -19752, 10, -4 }, { 23917, 10, -4 }, { 4041, 10, -3 }, { -35952, 10, -4 }, { -44052, 10, -4 }, { 53516, 10, -4 }, { 14084, 10, -4 }, { 3871, 10, -4 }, { 51823, 10, -4 }, { -17483, 10, -4 }, { -25952, 10, -4 }, { -28222, 10, -4 }, { -47852, 10, -4 }, { -54052, 10, -4 }, { -47852, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 10, 12, 12, 13, 13, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 7, 10, 8, 11, 11, 15, 16, 18, 19, 20, 17, 21, 22, 23, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 485, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07BB0000400000000000000000000000001600000003060 0000000000000001D000001E0218000000080E81962233F692C80400AA0127727400820C272737 001C9801A77EC88E666AC5F39B9530A876D41BD8E867D050030001000002020010000200000404 002000000000000000'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-(3-chlorophenyl)-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-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4-triaz olecarboxamide" }, { 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-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)t riazole-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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/C17H16ClN5O3/c1-25-12-6-7-14(26-2)13(9-12)20-17(2 4)15-16(19)23(22-21-15)11-5-3-4-10(18)8-11/h3-9H,19H2,1-2H3,(H,20,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WYJXHIMECDIRJO-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 "373.0941671" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.8" }, { 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)C3=CC(=CC=C3)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)C3=CC(=CC=C3)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 { 104, 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 "373.0941671" } }, count { heavy-atom 26, 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 } } }