PC-Compounds ::= { { id { id cid 56588819 }, 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 }, element { cl, 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, 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, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 31, 31, 31 }, aid2 { 26, 30, 30, 30, 18, 31, 18, 12, 13, 17, 10, 13, 13, 16, 33, 11, 14, 32, 12, 18, 15, 19, 20, 34, 35, 36, 21, 37, 38, 39, 40, 41, 22, 42, 23, 43, 24, 25, 26, 44, 26, 45, 27, 46, 28, 47, 29, 30, 29, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 14, below 32, 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 }, conformers { { x { { 54641, 10, -4 }, { 123923, 10, -4 }, { 120263, 10, -4 }, { 110263, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 71962, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 375, 10, -2 }, { -125, 10, -2 }, { -2616, 10, -3 }, { -884, 10, -3 }, { -75, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 6, 10, -2 }, { -287, 10, -2 }, { -17131, 10, -4 }, { -256, 10, -2 }, { -27869, 10, -4 }, { -1275, 10, -3 }, { -1275, 10, -3 }, { -325, 10, -2 }, { -387, 10, -2 }, { -325, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { 256, 10, -2 }, { -113, 10, -2 }, { -356, 10, -2 }, { -437, 10, -2 }, { -356, 10, -2 }, { 2869, 10, -4 }, { 6, 10, -2 }, { -7869, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 14, 14, 19, 20, 21, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 14, 19, 20, 22, 23, 24, 25, 26, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.01.05" }, 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 { 717, 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 6 }, { 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 6 }, { 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 '00000371E07B31800400000000000000000000000000000000003060 80000000000000014000001F02100000000C2AC19836330883C00400A80224D26C008200012005 000988810806C888243A81BB118430086E800208A94798C8E08E04000200000000000800040000 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-(4-chlorophenyl)-1,6-dimethyl-2-[[3-(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 "4-(4-chlorophenyl)-1,6-dimethyl-2-[[3-(trifluoromethyl)phe nyl]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)-1,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylamino]-4< I>H-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)-1,6-dimethyl-2-[[3-(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 4-(4-chlorophenyl)-1,6-dimethyl-2-[[3-(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 "4-(4-chlorophenyl)-1,6-dimethyl-2-[[3-(trifluoromethyl)ben zyl]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/C22H21ClF3N3O2/c1-13-18(20(30)31-3)19(15-7-9-17(2 3)10-8-15)28-21(29(13)2)27-12-14-5-4-6-16(11-14)22(24,25)26/h4-11,19H,12H2,1-3 H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CYURVTMUALYXDL-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 { 43, 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 "451.1274391" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H21ClF3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.9" }, { 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(N1C)NCC2=CC(=CC=C2)C(F)(F)F)C3=CC=C(C=C3)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(N1C)NCC2=CC(=CC=C2)C(F)(F)F)C3=CC=C(C=C3)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 "451.1274391" } }, count { heavy-atom 31, 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 } } }