PC-Compounds ::= { { id { id cid 53316278 }, 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, 62, 63, 64, 65 }, element { f, f, f, f, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 40, 40, 40 }, aid2 { 28, 39, 39, 39, 41, 41, 41, 22, 40, 22, 14, 16, 17, 13, 16, 16, 21, 48, 15, 18, 42, 15, 20, 22, 19, 43, 44, 23, 24, 25, 26, 45, 46, 47, 27, 49, 50, 28, 51, 29, 52, 30, 53, 31, 54, 34, 35, 33, 33, 55, 32, 56, 32, 57, 39, 58, 37, 59, 38, 60, 37, 38, 41, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 80622, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 132583, 10, -4 }, { 128923, 10, -4 }, { 118923, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 68671, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 80622, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 } }, y { { 4433, 10, -3 }, { -4067, 10, -3 }, { -4433, 10, -3 }, { -2701, 10, -3 }, { -2567, 10, -3 }, { -1201, 10, -3 }, { -2933, 10, -3 }, { 933, 10, -3 }, { 2433, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -567, 10, -3 }, { 1433, 10, -3 }, { -67, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -1567, 10, -3 }, { 2433, 10, -3 }, { -2067, 10, -3 }, { -567, 10, -3 }, { -67, 10, -3 }, { 1433, 10, -3 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { -1567, 10, -3 }, { -3067, 10, -3 }, { -567, 10, -3 }, { 3933, 10, -3 }, { 3933, 10, -3 }, { -2067, 10, -3 }, { -3567, 10, -3 }, { -3067, 10, -3 }, { 4433, 10, -3 }, { -67, 10, -3 }, { -1567, 10, -3 }, { -1567, 10, -3 }, { -567, 10, -3 }, { -2067, 10, -3 }, { -3567, 10, -3 }, { 1433, 10, -3 }, { -2067, 10, -3 }, { 1743, 10, -3 }, { -21496, 10, -4 }, { -14593, 10, -4 }, { -301, 10, -4 }, { -877, 10, -3 }, { -11039, 10, -4 }, { -1187, 10, -3 }, { 408, 10, -3 }, { 408, 10, -3 }, { 2623, 10, -3 }, { 2623, 10, -3 }, { -947, 10, -3 }, { -3377, 10, -3 }, { 4243, 10, -3 }, { -1757, 10, -3 }, { -4187, 10, -3 }, { 5053, 10, -3 }, { 553, 10, -3 }, { -1877, 10, -3 }, { -257, 10, -3 }, { -2687, 10, -3 }, { 197, 10, -2 }, { 1743, 10, -3 }, { 8961, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 18, 18, 19, 19, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 34, 35, 36, 36 }, aid2 { 18, 23, 24, 25, 26, 28, 29, 30, 31, 34, 35, 33, 33, 32, 32, 37, 38, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 964, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31C00000000000000000000000000000000000003060 C1000000000000015000001F00100000000C28C1981E330883C00400A80224D26C008200012000 000988810804C888243A80B9118430086E800288A94798C8A08E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 4-(3-fluorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trif luoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-fluorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl] methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 4-(3-fluorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trif luoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 4-(3-fluorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trif luoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 4-(3-fluorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trif luoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-fluorophenyl)-6-methyl-1-[4-(trifluoromethyl)benzyl]- 2-[[4-(trifluoromethyl)benzyl]amino]-4H-pyrimidine-5-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H24F7N3O2/c1-17-24(26(40)41-2)25(20-4-3-5-23(3 0)14-20)38-27(37-15-18-6-10-21(11-7-18)28(31,32)33)39(17)16-19-8-12-22(13-9-19 )29(34,35)36/h3-14,25H,15-16H2,1-2H3,(H,37,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RGXGKKXJXDTVJP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 61, 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 "579.17567415" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H24F7N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "579.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC=C(C=C3)C(F)(F )F)C4=CC(=CC=C4)F)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC=C(C=C3)C(F)(F )F)C4=CC(=CC=C4)F)C(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 539, 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 "579.17567415" } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }