PC-Compounds ::= { { id { id cid 46947962 }, 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 }, element { f, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 22, 10, 12, 23, 28, 19, 26, 29, 7, 13, 40, 11, 19, 20, 42, 10, 11, 15, 16, 14, 17, 18, 30, 14, 19, 31, 21, 32, 22, 33, 34, 35, 36, 37, 38, 39, 23, 24, 22, 41, 25, 27, 43, 26, 44, 27, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 56646, 10, -4 }, { 39326, 10, -4 }, { 29945, 10, -4 }, { 35823, 10, -4 }, { 26324, 10, -4 }, { 61646, 10, -4 }, { 64736, 10, -4 }, { 49836, 10, -4 }, { 56646, 10, -4 }, { 47986, 10, -4 }, { 56646, 10, -4 }, { 30665, 10, -4 }, { 51646, 10, -4 }, { 48556, 10, -4 }, { 65306, 10, -4 }, { 47986, 10, -4 }, { 22005, 10, -4 }, { 30665, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 65306, 10, -4 }, { 56646, 10, -4 }, { 34013, 10, -4 }, { 48025, 10, -4 }, { 28135, 10, -4 }, { 32202, 10, -4 }, { 42147, 10, -4 }, { 2, 10, 0 }, { 30392, 10, -4 }, { 30665, 10, -4 }, { 42659, 10, -4 }, { 70676, 10, -4 }, { 42617, 10, -4 }, { 25105, 10, -4 }, { 16636, 10, -4 }, { 18905, 10, -4 }, { 24465, 10, -4 }, { 30665, 10, -4 }, { 36865, 10, -4 }, { 6529, 10, -3 }, { 70676, 10, -4 }, { 56002, 10, -4 }, { 54191, 10, -4 }, { 21969, 10, -4 }, { 44669, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 36056, 10, -4 }, { 32913, 10, -4 }, { 24728, 10, -4 } }, y { { -57055, 10, -4 }, { -27055, 10, -4 }, { 13468, 10, -4 }, { 5378, 10, -4 }, { 4792, 10, -3 }, { -1667, 10, -4 }, { -11177, 10, -4 }, { 15559, 10, -4 }, { -27055, 10, -4 }, { -32055, 10, -4 }, { -17055, 10, -4 }, { -32055, 10, -4 }, { -1667, 10, -4 }, { -11177, 10, -4 }, { -32055, 10, -4 }, { -42055, 10, -4 }, { -27055, 10, -4 }, { -42055, 10, -4 }, { 6424, 10, -4 }, { 23649, 10, -4 }, { -42055, 10, -4 }, { -47055, 10, -4 }, { 22604, 10, -4 }, { 32785, 10, -4 }, { 30694, 10, -4 }, { 3983, 10, -3 }, { 40875, 10, -4 }, { 12423, 10, -4 }, { 57055, 10, -4 }, { -25855, 10, -4 }, { -13093, 10, -4 }, { -28955, 10, -4 }, { -45155, 10, -4 }, { -21686, 10, -4 }, { -23955, 10, -4 }, { -32424, 10, -4 }, { -42055, 10, -4 }, { -48255, 10, -4 }, { -42055, 10, -4 }, { 3349, 10, -4 }, { -45155, 10, -4 }, { 16207, 10, -4 }, { 33433, 10, -4 }, { 30046, 10, -4 }, { 46539, 10, -4 }, { 18589, 10, -4 }, { 11775, 10, -4 }, { 6257, 10, -4 }, { 54533, 10, -4 }, { 62719, 10, -4 }, { 59577, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 9, 9, 10, 11, 13, 15, 16, 20, 20, 21, 23, 24, 25, 26 }, aid2 { 7, 13, 11, 10, 15, 16, 14, 14, 21, 22, 23, 24, 22, 25, 27, 26, 27 } } } } } }, 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 { 538, 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 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 '00000371E07B39000000000000000000000000000001600000003060 0000000000000001D000001F00180000000C1CA19E0A32C692E30400AA0325725000920C002722 0018B921B76CD80E67B2C4F5DB97BD28E7DC15D8E987BCF8AD8E00400008000810000080001000 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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-isopropoxy-phenyl)-1 H-pyrazole-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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-yloxyphenyl )-1H-pyrazole-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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-ylox yphenyl)-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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-yloxyphenyl )-1H-pyrazole-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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoranyl-2-propan-2-yloxy-ph enyl)-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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-isopropoxy-phenyl)-1 H-pyrazole-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/C21H22FN3O4/c1-12(2)29-19-9-13(22)5-7-15(19)17-11 -18(25-24-17)21(26)23-16-8-6-14(27-3)10-20(16)28-4/h5-12H,1-4H3,(H,23,26)(H,24 ,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YEJMWIVCBMXESC-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 { 39, 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 "399.15943435" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22FN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)OC1=C(C=CC(=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=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 "CC(C)OC1=C(C=CC(=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=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 "399.15943435" } }, count { heavy-atom 29, 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 } } }