PC-Compounds ::= { { id { id cid 70901818 }, 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 }, element { f, f, f, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 20, 20, 20, 8, 15, 16, 11, 17, 33, 13, 17, 8, 14, 17, 26, 12, 13, 18, 14, 30, 31, 19, 20, 21, 15, 32, 24, 25, 22, 34, 23, 35, 26, 36, 23, 37, 38, 27, 39, 28, 40, 41, 29, 42, 29, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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, 44 }, conformers { { x { { 52567, 10, -4 }, { 48907, 10, -4 }, { 62567, 10, -4 }, { 3808, 10, -3 }, { 57567, 10, -4 }, { 66227, 10, -4 }, { 39771, 10, -4 }, { 3308, 10, -3 }, { 74888, 10, -4 }, { 74888, 10, -4 }, { 57567, 10, -4 }, { 66227, 10, -4 }, { 74888, 10, -4 }, { 48907, 10, -4 }, { 47861, 10, -4 }, { 34013, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 66227, 10, -4 }, { 57567, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 83548, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 63673, 10, -4 }, { 59688, 10, -4 }, { 52469, 10, -4 }, { 52198, 10, -4 }, { 88917, 10, -4 }, { 60858, 10, -4 }, { 88917, 10, -4 }, { 88917, 10, -4 }, { 74888, 10, -4 }, { 20423, 10, -4 }, { 46056, 10, -4 }, { 88917, 10, -4 }, { 13834, 10, -4 }, { 39467, 10, -4 }, { 23356, 10, -4 } }, y { { -40876, 10, -4 }, { -27215, 10, -4 }, { -23555, 10, -4 }, { 24809, 10, -4 }, { -2215, 10, -4 }, { -17215, 10, -4 }, { 8717, 10, -4 }, { 16149, 10, -4 }, { -2215, 10, -4 }, { -32215, 10, -4 }, { 7785, 10, -4 }, { -37215, 10, -4 }, { -22215, 10, -4 }, { 12785, 10, -4 }, { 2273, 10, -3 }, { 33944, 10, -4 }, { -7215, 10, -4 }, { -37215, 10, -4 }, { -47215, 10, -4 }, { -32215, 10, -4 }, { -17215, 10, -4 }, { -47215, 10, -4 }, { -52215, 10, -4 }, { 3499, 10, -3 }, { 42035, 10, -4 }, { -7215, 10, -4 }, { 44125, 10, -4 }, { 5117, 10, -3 }, { 52215, 10, -4 }, { 6708, 10, -4 }, { 13611, 10, -4 }, { 26878, 10, -4 }, { -5315, 10, -4 }, { -34115, 10, -4 }, { -50315, 10, -4 }, { -20315, 10, -4 }, { -50315, 10, -4 }, { -58415, 10, -4 }, { 29974, 10, -4 }, { 41386, 10, -4 }, { -4115, 10, -4 }, { 44773, 10, -4 }, { 56186, 10, -4 }, { 57879, 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, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 9, 9, 10, 10, 12, 13, 14, 16, 16, 18, 19, 21, 22, 24, 25, 27, 28 }, aid2 { 8, 15, 13, 17, 8, 14, 17, 26, 12, 18, 19, 21, 15, 24, 25, 22, 23, 26, 23, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 513, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07B81800000000000000000000000000001600000003C60 8000000000000001F400001D00180000000C08C11E143DD096C81000A2033467640082842D3192 A019D8A03874988868E2C0D9D1942408688002C8C8271080800E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromethyl)phe nyl]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 "2021.10.14" }, value sval "N-[(1-phenyl-4-triazolyl)methyl]-4-[2-(trifluoromethyl)phe nyl]-2-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromet hyl)phenyl]pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromethyl)phe nyl]pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4-[2-(trifluoromet hyl)phenyl]pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1-phenyltriazol-4-yl)methyl-[4-[2-(trifluoromethyl)phenyl ]pyrimidin-2-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H15F3N6/c21-20(22,23)17-9-5-4-8-16(17)18-10-11 -24-19(26-18)25-12-14-13-29(28-27-14)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,24,25,2 6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FJIIHJXYANGYRV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.13102899" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H15F3N6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)N2C=C(N=N2)CNC3=NC=CC(=N3)C4=CC=CC=C4C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)N2C=C(N=N2)CNC3=NC=CC(=N3)C4=CC=CC=C4C(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 "2021.10.14" }, value fval { 685, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.13102899" } }, 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 } } }