PC-Compounds ::= { { id { id cid 53316017 }, 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, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 39, 39, 40, 40, 40 }, aid2 { 28, 38, 38, 38, 21, 40, 21, 34, 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, 27, 30, 28, 50, 29, 51, 31, 52, 32, 53, 34, 54, 36, 36, 55, 37, 56, 33, 57, 33, 58, 38, 35, 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, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, { 80622, 10, -4 }, { 90622, 10, -4 }, { 70622, 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 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 80622, 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 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 23291, 10, -4 }, { 106603, 10, -4 }, { 13517, 10, -3 }, { 13517, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 } }, y { { -225, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -24453, 10, -4 }, { -40547, 10, -4 }, { -125, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -375, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 75, 10, -2 }, { -287, 10, -2 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -337, 10, -2 }, { 25, 10, -2 }, { 87, 10, -2 }, { 25, 10, -2 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -163, 10, -2 }, { -406, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -163, 10, -2 }, { -487, 10, -2 }, { -406, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { -406, 10, -2 }, { -487, 10, -2 }, { -36647, 10, -4 }, { -28353, 10, -4 }, { 12869, 10, -4 }, { 106, 10, -2 }, { 2131, 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, 34, 35 }, aid2 { 17, 23, 24, 25, 26, 27, 30, 28, 29, 31, 32, 34, 36, 36, 37, 33, 33, 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 { 969, 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 000988810E8EC89D263A85BB1BA4302A6EC0138EA947B8D8B28E6000012000004000C000024000 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-[[4-(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-[[4-(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-[[4-(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-[[4-(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-[[4-(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-[4-(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(20-4-3-5-22 (30)13-20)35-28(34-14-19-8-11-23-24(12-19)40-16-39-23)36(17)15-18-6-9-21(10-7- 18)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 "BKVHQVINMIMZGP-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=C(C=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=C(C=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 } } }