PC-Compounds ::= { { id { id cid 5764624 }, 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 { f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 14, 14, 20, 26, 29, 8, 10, 13, 12, 13, 17, 34, 20, 24, 40, 11, 14, 30, 12, 31, 32, 15, 33, 16, 18, 19, 17, 35, 20, 21, 36, 22, 37, 23, 38, 23, 39, 25, 26, 41, 42, 43, 44, 45, 27, 28, 46, 29, 47, 48 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 11, bottom 15, below 33, parity any, type tetrahedral } }, 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 { { 53301, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 10226, 10, -3 }, { 127205, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 10226, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 9726, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 11226, 10, -3 }, { 2, 10, 0 }, { 11726, 10, -3 }, { 113192, 10, -4 }, { 120624, 10, -4 }, { 129284, 10, -4 }, { 68671, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 54641, 10, -4 }, { 8335, 10, -3 }, { 8335, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 9916, 10, -3 }, { 111183, 10, -4 }, { 118086, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 107128, 10, -4 }, { 119976, 10, -4 }, { 134948, 10, -4 } }, y { { -21574, 10, -4 }, { -31574, 10, -4 }, { -21574, 10, -4 }, { -10234, 10, -4 }, { 16792, 10, -4 }, { -6574, 10, -4 }, { 8426, 10, -4 }, { -9621, 10, -4 }, { 7087, 10, -4 }, { -11574, 10, -4 }, { -6574, 10, -4 }, { 3426, 10, -4 }, { 3426, 10, -4 }, { -21574, 10, -4 }, { 8426, 10, -4 }, { 6474, 10, -4 }, { -1574, 10, -4 }, { 3426, 10, -4 }, { 18426, 10, -4 }, { -1574, 10, -4 }, { 8426, 10, -4 }, { 23426, 10, -4 }, { 18426, 10, -4 }, { 7087, 10, -4 }, { 23426, 10, -4 }, { 15747, 10, -4 }, { 24882, 10, -4 }, { 31574, 10, -4 }, { 26574, 10, -4 }, { -14674, 10, -4 }, { -5497, 10, -4 }, { -124, 10, -2 }, { 9626, 10, -4 }, { -15514, 10, -4 }, { 12367, 10, -4 }, { -2774, 10, -4 }, { 21526, 10, -4 }, { 5326, 10, -4 }, { 29626, 10, -4 }, { 12456, 10, -4 }, { 981, 10, -4 }, { 4966, 10, -4 }, { 28796, 10, -4 }, { 26526, 10, -4 }, { 18057, 10, -4 }, { 26171, 10, -4 }, { 3774, 10, -3 }, { 29095, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 10, 12, 15, 15, 18, 19, 21, 22, 26, 27, 28 }, aid2 { 26, 29, 14, 15, 18, 19, 21, 22, 23, 23, 27, 28, 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 { 686, 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 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 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 '00000371E07BB1800000000000000000000000000001220000003040 0000000000004001C000001F00180000000C2CE19816330482E20440A802AF72F4008208012422 0019A8819E0CD80E663284FD3B973928E4C61198A9879891C20E40000000000000008000000000 000000000000000000'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-furylmethyl)-5-(p-tolyl)-7-(trifluoromethyl)-1,5,6,7- tetrahydropyrazolo[1,5-a]pyrimidine-2-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-furanylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl) -1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-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-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluor omethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-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-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl )-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-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-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl )-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-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-furfuryl)-5-(p-tolyl)-7-(trifluoromethyl)-1,5,6,7-tet rahydropyrazolo[1,5-a]pyrimidine-2-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/C20H19F3N4O2/c1-12-4-6-13(7-5-12)15-9-17(20(21,22 )23)27-18(25-15)10-16(26-27)19(28)24-11-14-3-2-8-29-14/h2-8,10,15,17,26H,9,11H 2,1H3,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JJUIWBJLAWCSAC-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 "404.14601035" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2CC(N3C(=N2)C=C(N3)C(=O)NCC4=CC=CO4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2CC(N3C(=N2)C=C(N3)C(=O)NCC4=CC=CO4)C(F)(F)F" }, { 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 { 699, 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 "404.14601035" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }