PC-Compounds ::= { { id { id cid 53316029 }, 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, o, o, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 39, 39, 40, 40, 40 }, aid2 { 29, 38, 38, 38, 21, 40, 21, 33, 39, 35, 39, 13, 15, 16, 12, 15, 15, 20, 44, 14, 17, 41, 14, 19, 21, 18, 42, 43, 23, 24, 25, 26, 45, 46, 47, 22, 48, 49, 28, 31, 29, 50, 30, 51, 27, 52, 32, 53, 34, 38, 33, 54, 36, 36, 55, 37, 56, 34, 57, 35, 58, 37, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, 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 { { 2, 10, 0 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 124725, 10, -4 }, { 124725, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 130561, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 80622, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 92573, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 23291, 10, -4 }, { 106603, 10, -4 }, { 13517, 10, -3 }, { 13517, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 } }, y { { -1683, 10, -3 }, { 3317, 10, -3 }, { 3683, 10, -3 }, { 1951, 10, -3 }, { 817, 10, -3 }, { -683, 10, -3 }, { -18783, 10, -4 }, { -34878, 10, -4 }, { -683, 10, -3 }, { -2183, 10, -3 }, { -2183, 10, -3 }, { -1683, 10, -3 }, { -183, 10, -3 }, { -683, 10, -3 }, { -1683, 10, -3 }, { -183, 10, -3 }, { -2183, 10, -3 }, { 817, 10, -3 }, { 817, 10, -3 }, { -1683, 10, -3 }, { -183, 10, -3 }, { -2183, 10, -3 }, { -1683, 10, -3 }, { -3183, 10, -3 }, { 1317, 10, -3 }, { 1317, 10, -3 }, { 2317, 10, -3 }, { -1683, 10, -3 }, { -2183, 10, -3 }, { -3683, 10, -3 }, { -3183, 10, -3 }, { 2317, 10, -3 }, { -2183, 10, -3 }, { 2817, 10, -3 }, { -3183, 10, -3 }, { -3183, 10, -3 }, { -3683, 10, -3 }, { 2817, 10, -3 }, { -2683, 10, -3 }, { 1317, 10, -3 }, { -2303, 10, -3 }, { -7656, 10, -4 }, { -754, 10, -4 }, { -2803, 10, -3 }, { 817, 10, -3 }, { 1437, 10, -3 }, { 817, 10, -3 }, { -12081, 10, -4 }, { -12081, 10, -4 }, { -1063, 10, -3 }, { -3493, 10, -3 }, { 1007, 10, -3 }, { 1007, 10, -3 }, { -1063, 10, -3 }, { -4303, 10, -3 }, { -3493, 10, -3 }, { 2627, 10, -3 }, { 3437, 10, -3 }, { -3493, 10, -3 }, { -4303, 10, -3 }, { -30977, 10, -4 }, { -22683, 10, -4 }, { 18539, 10, -4 }, { 1627, 10, -3 }, { 7801, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 17, 17, 18, 18, 22, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 35 }, aid2 { 17, 23, 24, 25, 26, 28, 31, 29, 30, 27, 32, 34, 33, 36, 36, 37, 34, 35, 37 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 977, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B39800400000000000000000000000001200000003060 C1000000000048015000001F02100000000C2EC19837330E83C00400A80224D26C008208012025 000988810E8EC89D263A85BB1BA4302A6EC0138EA947B8D8F28E20000320000040004000064000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[3-(triflu oromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-m ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[3-(triflu oromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[3-(triflu oromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-(1,3-benzodioxol-5-ylmethylamino)-4-(3-chlorophenyl)-6-methyl-1-[[3-(triflu oromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(3-chlorophenyl)-6-methyl-2-(piperonylamino)-1-[3-(trifl uoromethyl)benzyl]-4H-pyrimidine-5-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H25ClF3N3O4/c1-17-25(27(37)38-2)26(20-6-4-8-22 (30)13-20)35-28(34-14-18-9-10-23-24(12-18)40-16-39-23)36(17)15-19-5-3-7-21(11- 19)29(31,32)33/h3-13,26H,14-16H2,1-2H3,(H,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OCCWANFMCZSRFI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "571.1485685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H25ClF3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "572.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC4=C(C=C3)OCO4) C5=CC(=CC=C5)Cl)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC4=C(C=C3)OCO4) C5=CC(=CC=C5)Cl)C(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 724, 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 "571.1485685" } }, count { heavy-atom 40, 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 } } }