PC-Compounds ::= { { id { id cid 69096381 }, 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 }, element { f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 21, 21, 23, 12, 15, 30, 12, 19, 8, 16, 37, 26, 23, 42, 43, 11, 13, 14, 12, 23, 19, 21, 24, 25, 18, 20, 17, 18, 22, 26, 31, 32, 22, 33, 34, 27, 35, 28, 36, 38, 29, 39, 29, 40, 41 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4232, 10, -3 }, { 2866, 10, -3 }, { 3232, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 107404, 10, -4 }, { 113241, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 107404, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 109331, 10, -4 }, { 109331, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 63301, 10, -4 }, { 68671, 10, -4 } }, y { { 2493, 10, -3 }, { 2127, 10, -3 }, { 761, 10, -3 }, { -1873, 10, -3 }, { -373, 10, -3 }, { 1127, 10, -3 }, { -1777, 10, -4 }, { 627, 10, -3 }, { -1873, 10, -3 }, { 127, 10, -3 }, { -373, 10, -3 }, { 127, 10, -3 }, { 1127, 10, -3 }, { -373, 10, -3 }, { 127, 10, -3 }, { 127, 10, -3 }, { 1127, 10, -3 }, { -373, 10, -3 }, { 1627, 10, -3 }, { 1127, 10, -3 }, { 1627, 10, -3 }, { 1627, 10, -3 }, { -1373, 10, -3 }, { -1373, 10, -3 }, { 127, 10, -3 }, { 14317, 10, -4 }, { -1873, 10, -3 }, { -373, 10, -3 }, { -1373, 10, -3 }, { -993, 10, -3 }, { -993, 10, -3 }, { 2247, 10, -3 }, { 1437, 10, -3 }, { 2247, 10, -3 }, { -1683, 10, -3 }, { 747, 10, -3 }, { -7671, 10, -4 }, { 2021, 10, -3 }, { -2493, 10, -3 }, { -63, 10, -3 }, { -1683, 10, -3 }, { -2493, 10, -3 }, { -1563, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 20, 24, 25, 27, 28 }, aid2 { 12, 19, 8, 16, 26, 11, 13, 12, 19, 24, 25, 18, 20, 17, 18, 22, 26, 22, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 583, 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 7 }, { 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 4 }, { 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 '00000371C07BA1800000000000000000000000000001600000003C60 8000000000005801FC00001F00180000000C08C19E143DF0F2EB1000AA03377774009284293582 2019F9213864D88820FAC0DDD184A588689802C8C9671889C08E88000000040200001000000008 040000000000000000'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 "2-(1H-indazol-6-ylamino)-4-phenyl-5-(trifluoromethyl)pyrid ine-3-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 "2-(1H-indazol-6-ylamino)-4-phenyl-5-(trifluoromethyl)-3-py ridinecarboxamide" }, { 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 "2-(1H-indazol-6-ylamino)-4-phenyl-5-(trifluoromethy l)pyridine-3-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 "2-(1H-indazol-6-ylamino)-4-phenyl-5-(trifluoromethyl)pyrid ine-3-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 "2-(1H-indazol-6-ylamino)-4-phenyl-5-(trifluoromethyl)pyrid ine-3-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 "2-(1H-indazol-6-ylamino)-4-phenyl-5-(trifluoromethyl)nicot inamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H14F3N5O/c21-20(22,23)14-10-25-19(27-13-7-6-12 -9-26-28-15(12)8-13)17(18(24)29)16(14)11-4-2-1-3-5-11/h1-10H,(H2,24,29)(H,25,2 7)(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VORSVKJYGPNHCY-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 { 43, 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 "397.11504457" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H14F3N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=C(C(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)C=NN4)C( =O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=C(C(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)C=NN4)C( =O)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 { 967, 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 "397.11504457" } }, 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 } } }