PC-Compounds ::= { { id { id cid 71604296 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { f, f, f, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 33, 33, 34, 35 }, aid2 { 35, 35, 35, 36, 61, 36, 20, 21, 50, 18, 20, 18, 26, 10, 29, 33, 11, 34, 13, 15, 16, 37, 14, 17, 18, 19, 38, 39, 40, 41, 42, 43, 22, 44, 23, 45, 24, 25, 46, 47, 23, 48, 49, 26, 30, 27, 28, 51, 31, 52, 32, 53, 31, 32, 54, 55, 56, 57, 58, 34, 59, 60, 36 }, order { single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 49298, 10, -4 }, { 45637, 10, -4 }, { 59298, 10, -4 }, { 71618, 10, -4 }, { 62958, 10, -4 }, { 65294, 10, -4 }, { 82615, 10, -4 }, { 91275, 10, -4 }, { 21993, 10, -4 }, { 20948, 10, -4 }, { 11166, 10, -4 }, { 91275, 10, -4 }, { 99935, 10, -4 }, { 99935, 10, -4 }, { 91275, 10, -4 }, { 82615, 10, -4 }, { 108595, 10, -4 }, { 91275, 10, -4 }, { 108595, 10, -4 }, { 73954, 10, -4 }, { 56634, 10, -4 }, { 117256, 10, -4 }, { 117256, 10, -4 }, { 73954, 10, -4 }, { 47974, 10, -4 }, { 82615, 10, -4 }, { 47974, 10, -4 }, { 39313, 10, -4 }, { 30653, 10, -4 }, { 65294, 10, -4 }, { 39313, 10, -4 }, { 30653, 10, -4 }, { 12857, 10, -4 }, { 6166, 10, -4 }, { 54298, 10, -4 }, { 62958, 10, -4 }, { 85906, 10, -4 }, { 85075, 10, -4 }, { 91275, 10, -4 }, { 97475, 10, -4 }, { 85715, 10, -4 }, { 77245, 10, -4 }, { 79515, 10, -4 }, { 108595, 10, -4 }, { 108595, 10, -4 }, { 60619, 10, -4 }, { 52648, 10, -4 }, { 122625, 10, -4 }, { 122625, 10, -4 }, { 65294, 10, -4 }, { 82615, 10, -4 }, { 53343, 10, -4 }, { 39313, 10, -4 }, { 68394, 10, -4 }, { 59925, 10, -4 }, { 62194, 10, -4 }, { 39313, 10, -4 }, { 25284, 10, -4 }, { 11568, 10, -4 }, { 0, 10, 0 }, { 76988, 10, -4 } }, y { { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 7486, 10, -3 }, { 7486, 10, -3 }, { 8986, 10, -3 }, { 5986, 10, -3 }, { 49915, 10, -4 }, { 47836, 10, -4 }, { 5986, 10, -3 }, { 6486, 10, -3 }, { 7486, 10, -3 }, { 4986, 10, -3 }, { 6486, 10, -3 }, { 5986, 10, -3 }, { 7986, 10, -3 }, { 7986, 10, -3 }, { 7986, 10, -3 }, { 7986, 10, -3 }, { 6486, 10, -3 }, { 7486, 10, -3 }, { 8986, 10, -3 }, { 7486, 10, -3 }, { 9486, 10, -3 }, { 6486, 10, -3 }, { 7986, 10, -3 }, { 6486, 10, -3 }, { 9486, 10, -3 }, { 5986, 10, -3 }, { 7486, 10, -3 }, { 63928, 10, -4 }, { 56496, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 5676, 10, -3 }, { 4986, 10, -3 }, { 4366, 10, -3 }, { 4986, 10, -3 }, { 7023, 10, -3 }, { 6796, 10, -3 }, { 59491, 10, -4 }, { 5366, 10, -3 }, { 8606, 10, -3 }, { 8461, 10, -3 }, { 8461, 10, -3 }, { 6176, 10, -3 }, { 7796, 10, -3 }, { 6866, 10, -3 }, { 10106, 10, -3 }, { 6176, 10, -3 }, { 8606, 10, -3 }, { 10023, 10, -3 }, { 9796, 10, -3 }, { 89491, 10, -4 }, { 5366, 10, -3 }, { 7796, 10, -3 }, { 69992, 10, -4 }, { 57144, 10, -4 }, { 1176, 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, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 11, 13, 13, 14, 17, 19, 20, 22, 24, 25, 25, 27, 28, 29, 29, 33 }, aid2 { 18, 20, 18, 26, 10, 33, 11, 34, 14, 17, 19, 22, 23, 24, 23, 26, 27, 28, 31, 32, 31, 32, 34 } } } } } }, 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 { 575, 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 10 }, { 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 6 }, { 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 '00000371E07BB1800000000000000000000000000001600000003C60 8000000000000001F400001F00180800000D08C19B143FF896C81200AA0236F76C0082842D3192 A019D8A03874988868E2C0D9D1942408688002C8C8271080C00E88000000001000001000000000 200000000000000000'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-(2-isopropylphenyl)-5-methyl-N-[[4-(triazol-1-yl)phenyl] methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(1-triazolyl)phenyl ]methyl]-4-pyrimidinamine;2,2,2-trifluoroacetic acid" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(triazol-1-y l)phenyl]methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(triazol-1-yl)pheny l]methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(1,2,3-triazol-1-yl )phenyl]methyl]pyrimidin-4-amine;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(triazol-1-yl)ben zyl]amine;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H24N6.C2HF3O2/c1-16(2)20-6-4-5-7-21(20)23-24-1 4-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29;3-2(4,5)1(6)7/h4-14 ,16H,15H2,1-3H3,(H,24,25,27);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IYBAXDDNZYZCRU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.19910855" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25F3N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)C.C(= O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)C.C(= O)(C(F)(F)F)O" }, { 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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.19910855" } }, count { heavy-atom 36, 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 2, tautomers -1 } } }