PC-Compounds ::= { { id { id cid 53316302 }, 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, 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, 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, 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, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 37, 38, 40, 40, 40, 41, 41 }, aid2 { 39, 39, 39, 20, 40, 20, 33, 41, 36, 41, 14, 15, 17, 11, 15, 15, 22, 52, 12, 13, 42, 16, 43, 44, 14, 20, 18, 21, 45, 46, 19, 47, 48, 49, 50, 51, 24, 25, 26, 27, 23, 53, 54, 29, 30, 28, 55, 31, 56, 34, 57, 35, 58, 32, 39, 33, 59, 37, 60, 32, 61, 62, 36, 38, 63, 38, 64, 37, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, double, single, single, single, single, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 13, below 42, 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 { { 2, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 108744, 10, -4 }, { 108744, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 90622, 10, -4 }, { 81962, 10, -4 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 99282, 10, -4 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 99282, 10, -4 }, { 90622, 10, -4 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 11458, 10, -3 }, { 5269, 10, -3 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 269, 10, -2 }, { 24631, 10, -4 }, { 331, 10, -2 }, { 64641, 10, -4 }, { 77287, 10, -4 }, { 69316, 10, -4 }, { 4403, 10, -3 }, { 3, 10, 0 }, { 7001, 10, -3 }, { 41951, 10, -4 }, { 90622, 10, -4 }, { 76592, 10, -4 }, { 1597, 10, -3 }, { 1597, 10, -3 }, { 7001, 10, -3 }, { 41951, 10, -4 }, { 90622, 10, -4 }, { 55981, 10, -4 }, { 2444, 10, -3 }, { 1597, 10, -3 }, { 1824, 10, -3 }, { 119189, 10, -4 }, { 119189, 10, -4 } }, y { { -475, 10, -2 }, { -575, 10, -2 }, { -475, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -4453, 10, -4 }, { -20547, 10, -4 }, { -75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -375, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { 156, 10, -2 }, { 28326, 10, -4 }, { 21423, 10, -4 }, { 21674, 10, -4 }, { 28577, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -2131, 10, -4 }, { -106, 10, -2 }, { -12869, 10, -4 }, { -137, 10, -2 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -356, 10, -2 }, { -113, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { -194, 10, -2 }, { -356, 10, -2 }, { 556, 10, -2 }, { 556, 10, -2 }, { -287, 10, -2 }, { 637, 10, -2 }, { 32869, 10, -4 }, { 306, 10, -2 }, { 22131, 10, -4 }, { -16647, 10, -4 }, { -8353, 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, 19, 19, 21, 21, 23, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33, 34, 35, 36 }, aid2 { 12, 24, 25, 26, 27, 29, 30, 28, 31, 34, 35, 32, 33, 37, 32, 36, 38, 38, 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 { 965, 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 10 }, { 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-(2-phenylethyl)-1-[[3-(trifluo romethyl)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-(2-phenylet hyl)-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-(2-phenylethyl)-1-[[3-(trifluo romethyl)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-(2-phenylethyl)-1-[[3-(trifluo romethyl)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-(2-phenylethyl)-1-[[3-(trifluo romethyl)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-phenethyl-2-(piperonylamino)-1-[3-(trifluoromet hyl)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/C31H30F3N3O4/c1-20-28(29(38)39-2)25(13-11-21-7-4- 3-5-8-21)36-30(35-17-22-12-14-26-27(16-22)41-19-40-26)37(20)18-23-9-6-10-24(15 -23)31(32,33)34/h3-10,12,14-16,25H,11,13,17-19H2,1-2H3,(H,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OXHSDKVPVMZMSB-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 "565.21884093" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H30F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "565.6" }, { 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) CCC5=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) CCC5=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 "565.21884093" } }, count { heavy-atom 41, 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 } } }