PC-Compounds ::= { { id { id cid 53316282 }, 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, 69, 70, 71 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 41, 41, 41, 42, 42, 42, 21, 37, 21, 15, 16, 18, 12, 16, 16, 23, 53, 13, 14, 43, 17, 44, 45, 15, 21, 19, 20, 46, 47, 22, 48, 49, 50, 51, 52, 27, 28, 24, 25, 26, 54, 55, 29, 56, 30, 57, 34, 35, 32, 58, 33, 59, 31, 60, 31, 61, 41, 36, 62, 36, 63, 38, 64, 39, 65, 66, 67, 68, 69, 40, 70, 40, 71, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 14, below 43, 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, 69, 70, 71 }, conformers { { x { { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 132583, 10, -4 }, { 128923, 10, -4 }, { 118923, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 68671, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 74082, 10, -4 }, { 78067, 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 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 71962, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 120632, 10, -4 }, { 106603, 10, -4 } }, y { { -3451, 10, -3 }, { -4817, 10, -3 }, { -5183, 10, -3 }, { -3317, 10, -3 }, { -1951, 10, -3 }, { -3683, 10, -3 }, { 1683, 10, -3 }, { 183, 10, -3 }, { -1317, 10, -3 }, { 183, 10, -3 }, { -1317, 10, -3 }, { 683, 10, -3 }, { 1683, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { -817, 10, -3 }, { 2183, 10, -3 }, { -2317, 10, -3 }, { -1317, 10, -3 }, { 3183, 10, -3 }, { 683, 10, -3 }, { -2817, 10, -3 }, { -817, 10, -3 }, { -2317, 10, -3 }, { -3817, 10, -3 }, { -1317, 10, -3 }, { 3683, 10, -3 }, { 3683, 10, -3 }, { -2817, 10, -3 }, { -4317, 10, -3 }, { -3817, 10, -3 }, { 4683, 10, -3 }, { 4683, 10, -3 }, { -817, 10, -3 }, { -2317, 10, -3 }, { 5183, 10, -3 }, { 2183, 10, -3 }, { -1317, 10, -3 }, { -2817, 10, -3 }, { -2317, 10, -3 }, { -4317, 10, -3 }, { -2817, 10, -3 }, { 993, 10, -3 }, { 22656, 10, -4 }, { 15754, 10, -4 }, { 16004, 10, -4 }, { 22907, 10, -4 }, { -28996, 10, -4 }, { -22093, 10, -4 }, { -7801, 10, -4 }, { -1627, 10, -3 }, { -18539, 10, -4 }, { -1937, 10, -3 }, { -342, 10, -3 }, { -342, 10, -3 }, { -1697, 10, -3 }, { -4127, 10, -3 }, { 3373, 10, -3 }, { 3373, 10, -3 }, { -2507, 10, -3 }, { -4937, 10, -3 }, { 4993, 10, -3 }, { 4993, 10, -3 }, { -197, 10, -3 }, { -2627, 10, -3 }, { 5803, 10, -3 }, { 272, 10, -2 }, { 2493, 10, -3 }, { 16461, 10, -4 }, { -1007, 10, -3 }, { -3437, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 20, 20, 22, 22, 24, 25, 26, 26, 27, 28, 29, 30, 32, 33, 34, 35, 38, 39 }, aid2 { 13, 27, 28, 24, 25, 29, 30, 34, 35, 32, 33, 31, 31, 36, 36, 38, 39, 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 { 957, 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 10 }, { 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 000988810804C888243A80B9118430086E800288A94798C8E08E40000000000000008000000000 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-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifl uoromethyl)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-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]m ethyl]-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-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifl uoromethyl)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-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifl uoromethyl)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-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifl uoromethyl)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-4-phenethyl-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/C31H29F6N3O2/c1-20-27(28(41)42-2)26(17-12-21-6-4- 3-5-7-21)39-29(38-18-22-8-13-24(14-9-22)30(32,33)34)40(20)19-23-10-15-25(16-11 -23)31(35,36)37/h3-11,13-16,26H,12,17-19H2,1-2H3,(H,38,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AWSLDXBGMPGPGF-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 "589.21639615" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C31H29F6N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "589.6" }, { 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)CCC4=CC=CC=C4)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)CCC4=CC=CC=C4)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 "589.21639615" } }, count { heavy-atom 42, 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 } } }