PC-Compounds ::= { { id { id cid 53316264 }, 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 { cl, 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, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 36, 36, 38, 38, 40, 41, 41, 41 }, aid2 { 35, 37, 37, 37, 39, 39, 39, 22, 41, 22, 14, 16, 17, 13, 16, 16, 21, 45, 15, 18, 42, 15, 20, 22, 19, 43, 44, 23, 24, 26, 27, 46, 47, 48, 25, 49, 50, 29, 51, 30, 52, 28, 34, 31, 53, 32, 54, 36, 37, 35, 55, 35, 56, 33, 57, 33, 58, 39, 38, 59, 40, 60, 40, 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, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 { { 63301, 10, -4 }, { 106603, 10, -4 }, { 116603, 10, -4 }, { 96602, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 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 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 80622, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 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 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 } }, y { { 4933, 10, -3 }, { 1433, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { -4567, 10, -3 }, { -4933, 10, -3 }, { -3201, 10, -3 }, { 433, 10, -3 }, { 1933, 10, -3 }, { -1067, 10, -3 }, { 433, 10, -3 }, { -1067, 10, -3 }, { 933, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { -567, 10, -3 }, { -2067, 10, -3 }, { 1933, 10, -3 }, { -2567, 10, -3 }, { -1067, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { 2433, 10, -3 }, { 2433, 10, -3 }, { -1067, 10, -3 }, { -2067, 10, -3 }, { -3567, 10, -3 }, { -567, 10, -3 }, { 3433, 10, -3 }, { 3433, 10, -3 }, { -2567, 10, -3 }, { -4067, 10, -3 }, { -3567, 10, -3 }, { -2067, 10, -3 }, { 3933, 10, -3 }, { -1067, 10, -3 }, { 433, 10, -3 }, { -2567, 10, -3 }, { -4067, 10, -3 }, { -2067, 10, -3 }, { 933, 10, -3 }, { 1243, 10, -3 }, { -26496, 10, -4 }, { -19593, 10, -4 }, { -1687, 10, -3 }, { -5301, 10, -4 }, { -1377, 10, -3 }, { -16039, 10, -4 }, { -92, 10, -3 }, { -92, 10, -3 }, { 2123, 10, -3 }, { 2123, 10, -3 }, { -1447, 10, -3 }, { -3877, 10, -3 }, { 3743, 10, -3 }, { 3743, 10, -3 }, { -2257, 10, -3 }, { -4687, 10, -3 }, { -2377, 10, -3 }, { -757, 10, -3 }, { -3187, 10, -3 }, { -2377, 10, -3 }, { 147, 10, -2 }, { 1243, 10, -3 }, { 3961, 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, 25, 26, 27, 28, 29, 30, 31, 32, 34, 36, 38 }, aid2 { 18, 23, 24, 26, 27, 29, 30, 28, 34, 31, 32, 36, 35, 35, 33, 33, 38, 40, 40 } } } } } }, 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 { 969, 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 9 }, { 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 '00000371E07B31C00400000000000000000000000000000000003060 C1000000000000015000001F02100000000C2AC19836330883C00400A80224D26C008200012005 000988810806C888243A81BB118430086E800288A94798C8A08EC4000000001000008800000000 200000000000000000'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-(4-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[2-(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-(4-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl] methyl]-2-[[2-(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-(4-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[2-(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-(4-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[2-(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-(4-chlorophenyl)-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[2-(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-(4-chlorophenyl)-6-methyl-1-[4-(trifluoromethyl)benzyl]- 2-[[2-(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/C29H24ClF6N3O2/c1-17-24(26(40)41-2)25(19-9-13-22( 30)14-10-19)38-27(37-15-20-5-3-4-6-23(20)29(34,35)36)39(17)16-18-7-11-21(12-8- 18)28(31,32)33/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 "INOBMLHJHRPMST-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 { 67, 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 "595.1461237" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H24ClF6N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "596.0" }, { 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=CC=C3C(F)(F)F )C4=CC=C(C=C4)Cl)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=CC=C3C(F)(F)F )C4=CC=C(C=C4)Cl)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 "595.1461237" } }, 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 } } }