PC-Compounds ::= { { id { id cid 49795813 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 20, 13, 25, 18, 27, 22, 28, 16, 8, 11, 31, 14, 16, 32, 10, 10, 13, 15, 12, 12, 16, 29, 17, 18, 19, 20, 30, 21, 33, 23, 22, 34, 21, 35, 24, 24, 36, 37, 26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 59781, 10, -4 }, { 30665, 10, -4 }, { 65306, 10, -4 }, { 65306, 10, -4 }, { 64736, 10, -4 }, { 47986, 10, -4 }, { 61646, 10, -4 }, { 45768, 10, -4 }, { 51646, 10, -4 }, { 56646, 10, -4 }, { 48556, 10, -4 }, { 49836, 10, -4 }, { 47986, 10, -4 }, { 35823, 10, -4 }, { 56646, 10, -4 }, { 43958, 10, -4 }, { 39326, 10, -4 }, { 56646, 10, -4 }, { 29945, 10, -4 }, { 34013, 10, -4 }, { 56646, 10, -4 }, { 39326, 10, -4 }, { 47986, 10, -4 }, { 63848, 10, -4 }, { 73794, 10, -4 }, { 22005, 10, -4 }, { 65306, 10, -4 }, { 42659, 10, -4 }, { 33301, 10, -4 }, { 70633, 10, -4 }, { 42617, 10, -4 }, { 4648, 10, -3 }, { 62016, 10, -4 }, { 30368, 10, -4 }, { 33956, 10, -4 }, { 47986, 10, -4 }, { 64281, 10, -4 }, { 57832, 10, -4 }, { 74442, 10, -4 }, { 7996, 10, -3 }, { 73145, 10, -4 }, { 18905, 10, -4 }, { 16636, 10, -4 }, { 25105, 10, -4 }, { 59106, 10, -4 }, { 65306, 10, -4 }, { 71506, 10, -4 } }, y { { 35058, 10, -4 }, { 39239, 10, -4 }, { -1942, 10, -3 }, { -3942, 10, -3 }, { -942, 10, -3 }, { 11458, 10, -4 }, { -942, 10, -3 }, { 20968, 10, -4 }, { 29059, 10, -4 }, { 20968, 10, -4 }, { 558, 10, -3 }, { 11458, 10, -4 }, { 38194, 10, -4 }, { -1942, 10, -3 }, { 28013, 10, -4 }, { -442, 10, -3 }, { 46284, 10, -4 }, { -2442, 10, -3 }, { -2442, 10, -3 }, { 36103, 10, -4 }, { 45239, 10, -4 }, { -3442, 10, -3 }, { -3442, 10, -3 }, { -3942, 10, -3 }, { 48375, 10, -4 }, { 4942, 10, -3 }, { -2442, 10, -3 }, { -4942, 10, -3 }, { 9542, 10, -4 }, { 22349, 10, -4 }, { 9542, 10, -4 }, { -632, 10, -3 }, { 51948, 10, -4 }, { -2132, 10, -3 }, { 50255, 10, -4 }, { -3752, 10, -3 }, { -4562, 10, -3 }, { 5456, 10, -3 }, { 49875, 10, -4 }, { 43254, 10, -4 }, { 50068, 10, -4 }, { 55586, 10, -4 }, { -19051, 10, -4 }, { -2752, 10, -3 }, { -29789, 10, -4 }, { -4942, 10, -3 }, { -5562, 10, -3 }, { -4942, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 9, 10, 11, 13, 14, 14, 15, 17, 18, 19, 20, 22, 23 }, aid2 { 8, 11, 10, 13, 15, 12, 12, 17, 18, 19, 20, 21, 23, 22, 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 { 512, 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 5 }, { 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 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 '00000371E07B38000400000000000000000000000001600000003060 0000000000000001D000001E02180000000C0EA19E2232C692E30400AA0325725000920C002727 0018B921B76ED80E66B2C5F7DB97BD28E6DC19D8E987DCD8A38E01200022000810000240004400 102000000000000000'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 "3-(5-chloro-2-ethoxy-phenyl)-N-(2,5-dimethoxyphenyl)-1H-py razole-5-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 "3-(5-chloro-2-ethoxyphenyl)-N-(2,5-dimethoxyphenyl)-1H-pyr azole-5-carboxamide" }, { 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 "3-(5-chloro-2-ethoxyphenyl)-N-(2,5-dimethoxyphenyl) -1H-pyrazole-5-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 "3-(5-chloro-2-ethoxyphenyl)-N-(2,5-dimethoxyphenyl)-1H-pyr azole-5-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 "3-(5-chloranyl-2-ethoxy-phenyl)-N-(2,5-dimethoxyphenyl)-1H -pyrazole-5-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 "3-(5-chloro-2-ethoxy-phenyl)-N-(2,5-dimethoxyphenyl)-1H-py razole-5-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/C20H20ClN3O4/c1-4-28-18-7-5-12(21)9-14(18)15-11-1 7(24-23-15)20(25)22-16-10-13(26-2)6-8-19(16)27-3/h5-11H,4H2,1-3H3,(H,22,25)(H, 23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DSMYDIZVTSFQEA-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.1142338" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=CC(=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=CC(=C3)OC)OC" }, { 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 { 855, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.1142338" } }, count { heavy-atom 28, 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 } } }