PC-Compounds ::= { { id { id cid 69424608 }, 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 }, element { f, f, f, f, 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, c, 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, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 22, 22, 22, 29, 6, 11, 15, 12, 13, 23, 23, 24, 39, 23, 26, 11, 12, 13, 14, 16, 19, 18, 31, 17, 32, 20, 21, 18, 22, 33, 26, 34, 27, 35, 28, 36, 25, 37, 38, 30, 40, 41, 42, 29, 43, 29, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 109939, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 76995, 10, -4 }, { 89887, 10, -4 }, { 73423, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 80102, 10, -4 }, { 92993, 10, -4 }, { 102778, 10, -4 }, { 63638, 10, -4 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 105885, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 54465, 10, -4 }, { 81839, 10, -4 }, { 81839, 10, -4 }, { 92788, 10, -4 }, { 86855, 10, -4 }, { 94027, 10, -4 }, { 102984, 10, -4 }, { 108916, 10, -4 }, { 59497, 10, -4 }, { 98039, 10, -4 }, { 98039, 10, -4 }, { 111778, 10, -4 }, { 107811, 10, -4 }, { 99992, 10, -4 } }, y { { -18137, 10, -4 }, { -31797, 10, -4 }, { -35458, 10, -4 }, { -16797, 10, -4 }, { -21797, 10, -4 }, { -24844, 10, -4 }, { 2817, 10, -4 }, { 14385, 10, -4 }, { 19766, 10, -4 }, { -875, 10, -3 }, { -11797, 10, -4 }, { -16797, 10, -4 }, { 755, 10, -4 }, { -6797, 10, -4 }, { -26797, 10, -4 }, { -16797, 10, -4 }, { -21797, 10, -4 }, { -11797, 10, -4 }, { 8198, 10, -4 }, { -25458, 10, -4 }, { -8137, 10, -4 }, { -26797, 10, -4 }, { 12323, 10, -4 }, { 2389, 10, -3 }, { 25952, 10, -4 }, { 17704, 10, -4 }, { -25458, 10, -4 }, { -8137, 10, -4 }, { -16797, 10, -4 }, { 35458, 10, -4 }, { -597, 10, -4 }, { -32997, 10, -4 }, { -8697, 10, -4 }, { 692, 10, -3 }, { -30827, 10, -4 }, { -2768, 10, -4 }, { 30087, 10, -4 }, { 24764, 10, -4 }, { 977, 10, -3 }, { 19756, 10, -4 }, { 25079, 10, -4 }, { 22318, 10, -4 }, { -30827, 10, -4 }, { -2768, 10, -4 }, { 33531, 10, -4 }, { 41351, 10, -4 }, { 37384, 10, -4 } }, 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 { 5, 5, 5, 6, 7, 7, 9, 9, 10, 10, 11, 13, 14, 15, 16, 16, 17, 19, 20, 21, 27, 28 }, aid2 { 6, 11, 15, 12, 13, 23, 23, 26, 11, 12, 14, 19, 18, 17, 20, 21, 18, 26, 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 { 554, 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 1 }, { 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 5 }, { 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 '00000371E07B81C00000000000000000000000000001600000003C58 8000000000005801FC00001D00180000000C08C11E1C3FD0B6C81000A203346764009284293182 A019D8A03864988828E2C0D9D184A408689802C8C8271080C00E00000000000000000000000000 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 "4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]py ridin-3-yl]-N-propyl-pyrimidin-2-amine" }, { 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 "4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyrazolo[1,5-a ]pyridinyl]-N-propyl-2-pyrimidinamine" }, { 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 "4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]py ridin-3-yl]-N-propylpyrimidin-2-amine" }, { 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 "4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]py ridin-3-yl]-N-propylpyrimidin-2-amine" }, { 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 "4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]py ridin-3-yl]-N-propyl-pyrimidin-2-amine" }, { 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 "[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]p yridin-3-yl]pyrimidin-2-yl]-propyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H17F4N5/c1-2-10-26-20-27-11-9-16(28-20)18-17-8 -5-14(21(23,24)25)12-30(17)29-19(18)13-3-6-15(22)7-4-13/h3-9,11-12H,2,10H2,1H3 ,(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YOIQVJVPUYIARQ-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 { 49, 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 "415.14200821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17F4N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC1=NC=CC(=N1)C2=C3C=CC(=CN3N=C2C4=CC=C(C=C4)F)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 "CCCNC1=NC=CC(=N1)C2=C3C=CC(=CN3N=C2C4=CC=C(C=C4)F)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 { 551, 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 "415.14200821" } }, count { heavy-atom 30, 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 } } }