PC-Compounds ::= { { id { id cid 53316023 }, 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 { 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 38, 38, 39, 39, 39 }, aid2 { 37, 37, 37, 20, 39, 20, 32, 38, 34, 38, 12, 14, 15, 11, 14, 14, 19, 43, 13, 16, 40, 13, 18, 20, 17, 41, 42, 22, 23, 24, 25, 44, 45, 46, 21, 47, 48, 27, 30, 28, 49, 29, 50, 26, 51, 31, 52, 33, 37, 32, 53, 35, 55, 35, 56, 36, 54, 33, 57, 34, 58, 36, 59, 60, 61, 62, 63, 64, 65 }, order { 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, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 13, bottom 16, below 40, 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 { { 2732, 10, -3 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 116065, 10, -4 }, { 116065, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 121901, 10, -4 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 71962, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 12651, 10, -3 }, { 12651, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -4, 10, 0 }, { -5, 10, 0 }, { -4, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 3047, 10, -4 }, { -13047, 10, -4 }, { 0, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 0, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -3, 10, 0 }, { 5, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { 5, 10, 0 }, { -15, 10, -1 }, { -4, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 231, 10, -2 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -62, 10, -2 }, { 5369, 10, -4 }, { -31, 10, -2 }, { -5369, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 319, 10, -2 }, { 319, 10, -2 }, { -281, 10, -2 }, { -38, 10, -2 }, { 112, 10, -2 }, { -131, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { 562, 10, -2 }, { -212, 10, -2 }, { -9147, 10, -4 }, { -853, 10, -4 }, { 25369, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 16, 16, 17, 17, 21, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 34 }, aid2 { 16, 22, 23, 24, 25, 27, 30, 28, 29, 26, 31, 33, 32, 35, 35, 36, 33, 34, 36 } } } } } }, 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 { 933, 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 '00000371E07B39800000000000000000000000000001200000003060 C1000000000048015000001F00100000000C2CC19817330E83C00400A80224D26C008208012020 000988810E8CC89D263A84B91BA4302A6EC0138EA947B8D8F28E20000300000040004000060000 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)-6-methyl-4-phenyl-1-[[3-(trifluoromethyl) 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)-6-methyl-4-phenyl-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)-6-methyl-4-phenyl-1-[[3-(trifluoromethyl) 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)-6-methyl-4-phenyl-1-[[3-(trifluoromethyl) 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)-6-methyl-4-phenyl-1-[[3-(trifluoromethyl) 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 "6-methyl-4-phenyl-2-(piperonylamino)-1-[3-(trifluoromethyl )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/C29H26F3N3O4/c1-18-25(27(36)37-2)26(21-8-4-3-5-9- 21)34-28(33-15-19-11-12-23-24(14-19)39-17-38-23)35(18)16-20-7-6-10-22(13-20)29 (30,31)32/h3-14,26H,15-17H2,1-2H3,(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GUBFHADIPLOBIY-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "537.18754081" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H26F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "537.5" }, { 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)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)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 "537.18754081" } }, count { heavy-atom 39, 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 } } }