PC-Compounds ::= { { id { id cid 53316288 }, 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, 66, 67, 68 }, element { f, f, 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, 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, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 40, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 38, 38, 38, 39, 39, 39, 44, 44, 44, 23, 43, 23, 16, 18, 19, 15, 18, 18, 24, 51, 17, 20, 45, 17, 22, 23, 21, 46, 47, 25, 26, 27, 28, 48, 49, 50, 29, 52, 53, 30, 54, 31, 55, 33, 56, 34, 57, 36, 37, 32, 58, 32, 59, 38, 35, 39, 35, 60, 61, 40, 62, 41, 63, 42, 64, 42, 65, 44, 66, 67, 68 }, order { single, single, 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, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 13, top 17, bottom 20, below 45, 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, 66, 67, 68 }, conformers { { x { { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 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 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 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 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 } }, y { { 5, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { -25, 10, -1 }, { -3866, 10, -3 }, { -2134, 10, -3 }, { -4, 10, 0 }, { -2634, 10, -3 }, { -4366, 10, -3 }, { -5, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { -45, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { -45, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 4, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { 0, 10, 0 }, { -35, 10, -1 }, { 31, 10, -2 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -14631, 10, -4 }, { -231, 10, -2 }, { -25369, 10, -4 }, { -262, 10, -2 }, { -1025, 10, -3 }, { -1025, 10, -3 }, { 119, 10, -2 }, { 119, 10, -2 }, { -238, 10, -2 }, { -481, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { -562, 10, -2 }, { -481, 10, -2 }, { -88, 10, -2 }, { -331, 10, -2 }, { -169, 10, -2 }, { -412, 10, -2 }, { 5369, 10, -4 }, { 31, 10, -2 }, { -5369, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 20, 20, 21, 21, 25, 26, 27, 28, 29, 29, 30, 31, 33, 34, 36, 37, 40, 41 }, aid2 { 20, 25, 26, 27, 28, 30, 31, 33, 34, 36, 37, 32, 32, 35, 35, 40, 41, 42, 42 } } } } } }, 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 { 105, 10, 1 } }, { 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 12 }, { 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 C1000000000000015000001F00100000000C28C19816330883C00400A80224D26C008200012000 000988810804C888243A80B9118430086E800288A94798C8E08E40000200000000008000040000 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 6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]- 2-[[4-(trifluoromethyl)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 "6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromet hyl)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 6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]- 2-[[4-(trifluoromethyl)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 6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]- 2-[[4-(trifluoromethyl)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 6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]- 2-[[4-(trifluoromethyl)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 "6-methyl-1-[3-(trifluoromethyl)benzyl]-2-[[4-(trifluoromet hyl)benzyl]amino]-4-[4-(trifluoromethyl)phenyl]-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/C30H24F9N3O2/c1-17-24(26(43)44-2)25(20-8-12-22(13 -9-20)29(34,35)36)41-27(40-15-18-6-10-21(11-7-18)28(31,32)33)42(17)16-19-4-3-5 -23(14-19)30(37,38)39/h3-14,25H,15-16H2,1-2H3,(H,40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NQZBEDUGPIZCJB-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 { 69, 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 "629.17248048" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H24F9N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "629.5" }, { 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(=CC=C2)C(F)(F)F)NCC3=CC=C(C=C3)C(F)(F )F)C4=CC=C(C=C4)C(F)(F)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(=CC=C2)C(F)(F)F)NCC3=CC=C(C=C3)C(F)(F )F)C4=CC=C(C=C4)C(F)(F)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 "629.17248048" } }, count { heavy-atom 44, 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 } } }