PC-Compounds ::= { { id { id cid 20923748 }, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 22, 30, 23, 31, 16, 25, 32, 18, 10, 13, 14, 16, 17, 35, 18, 19, 38, 11, 15, 14, 40, 41, 16, 33, 34, 15, 18, 20, 21, 25, 26, 22, 36, 24, 37, 23, 24, 39, 27, 28, 42, 29, 43, 29, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, double, single, single, double, 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, double, single, double, 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 { { 8452, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 108031, 10, -4 }, { 72318, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 88141, 10, -4 }, { 72437, 10, -4 }, { 79128, 10, -4 }, { 56915, 10, -4 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 74128, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 78195, 10, -4 }, { 92208, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 102153, 10, -4 }, { 8633, 10, -3 }, { 106221, 10, -4 }, { 90398, 10, -4 }, { 100343, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 117976, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 91785, 10, -4 }, { 6001, 10, -3 }, { 51019, 10, -4 }, { 58204, 10, -4 }, { 80164, 10, -4 }, { 112387, 10, -4 }, { 102864, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 118624, 10, -4 }, { 124142, 10, -4 }, { 117328, 10, -4 } }, y { { 60828, 10, -4 }, { -45828, 10, -4 }, { -55828, 10, -4 }, { -15828, 10, -4 }, { 28468, 10, -4 }, { 33422, 10, -4 }, { 4172, 10, -4 }, { -15828, 10, -4 }, { 26377, 10, -4 }, { 104, 10, -4 }, { 7536, 10, -4 }, { 20808, 10, -4 }, { -828, 10, -4 }, { 14117, 10, -4 }, { 16196, 10, -4 }, { -10828, 10, -4 }, { -25828, 10, -4 }, { 25332, 10, -4 }, { 35512, 10, -4 }, { -30828, 10, -4 }, { -30828, 10, -4 }, { -40828, 10, -4 }, { -45828, 10, -4 }, { -40828, 10, -4 }, { 36558, 10, -4 }, { 43602, 10, -4 }, { 45693, 10, -4 }, { 52738, 10, -4 }, { 53783, 10, -4 }, { -40828, 10, -4 }, { -60828, 10, -4 }, { 29513, 10, -4 }, { 4998, 10, -4 }, { -1905, 10, -4 }, { -12728, 10, -4 }, { -27728, 10, -4 }, { -27728, 10, -4 }, { 21361, 10, -4 }, { -43928, 10, -4 }, { 18892, 10, -4 }, { 26873, 10, -4 }, { 42954, 10, -4 }, { 46341, 10, -4 }, { 59447, 10, -4 }, { -35459, 10, -4 }, { -37728, 10, -4 }, { -46198, 10, -4 }, { -66198, 10, -4 }, { -63928, 10, -4 }, { -55459, 10, -4 }, { 23347, 10, -4 }, { 30161, 10, -4 }, { 35679, 10, -4 } }, 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, 17, 17, 19, 19, 20, 21, 22, 23, 25, 26, 27, 28 }, aid2 { 10, 14, 11, 15, 15, 20, 21, 25, 26, 22, 24, 23, 24, 27, 28, 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 { 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 001CD801AFFEC88F662AC5F3BB9530AA76D41BDAE847B0500300006000020200500000C0000404 00A000000000000000'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-N-(5-chloro-2-methoxy-phenyl)-1-[2-(3,4-dimethoxya nilino)-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 "2021.05.07" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,4-dimethoxyan ilino)-2-oxoethyl]-4-triazolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,4-dime thoxyanilino)-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 "2021.05.07" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3,4-dimethoxyan ilino)-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 "2021.05.07" }, value sval "5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(3,4-dimet hoxyphenyl)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-N-(5-chloro-2-methoxy-phenyl)-1-[2-(3,4-dimethoxya nilino)-2-keto-ethyl]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/c1-30-14-6-4-11(21)8-13(14)24-20(29) 18-19(22)27(26-25-18)10-17(28)23-12-5-7-15(31-2)16(9-12)32-3/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 "KVXIBUMNGLZSAE-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=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3) OC)OC)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)OC)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 } } }