PC-Compounds ::= { { id { id cid 53316292 }, 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 }, 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, 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, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 30, 31, 31, 31, 18, 34, 18, 11, 13, 14, 10, 13, 13, 19, 44, 12, 15, 38, 12, 17, 18, 16, 39, 40, 20, 21, 22, 23, 41, 42, 43, 25, 45, 46, 26, 47, 27, 48, 24, 49, 28, 50, 29, 31, 32, 33, 30, 51, 30, 52, 29, 53, 54, 35, 55, 36, 56, 57, 58, 59, 37, 60, 37, 61, 62 }, order { single, single, single, single, single, single, double, 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, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 15, below 38, 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 }, conformers { { x { { 63301, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 68671, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 80622, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 } }, y { { 45, 10, -1 }, { -2, 10, 0 }, { -3366, 10, -3 }, { -1634, 10, -3 }, { 0, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { -45, 10, -1 }, { -4, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { 81, 10, -2 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 }, { -212, 10, -2 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { 169, 10, -2 }, { 169, 10, -2 }, { -188, 10, -2 }, { -431, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { -512, 10, -2 }, { -431, 10, -2 }, { -281, 10, -2 }, { -38, 10, -2 }, { 10369, 10, -4 }, { 81, 10, -2 }, { -369, 10, -4 }, { -362, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 15, 15, 16, 16, 20, 21, 22, 23, 24, 25, 25, 26, 27, 28, 32, 33, 35, 36 }, aid2 { 15, 20, 21, 22, 23, 26, 27, 24, 28, 29, 32, 33, 30, 30, 29, 35, 36, 37, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 848, 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 8 }, { 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 C1000000000000015000001F02100000000C2AC19836330883C00400A80224D26C008200012005 000988810806C888243A81BB118430086E800288A94798C8E08E04000200000000000800040000 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 2-(benzylamino)-4-(4-chlorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]met hyl]-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)-6-methyl-2-[(phenylmethyl)amino]-1-[[3- (trifluoromethyl)phenyl]methyl]-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 2-(benzylamino)-4-(4-chlorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]met hyl]-4H-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 2-(benzylamino)-4-(4-chlorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]met hyl]-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)-6-methyl-2-[(phenylmethyl)amino]-1-[[3-(trifluoromethyl)ph enyl]methyl]-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 "2-(benzylamino)-4-(4-chlorophenyl)-6-methyl-1-[3-(trifluor omethyl)benzyl]-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/C28H25ClF3N3O2/c1-18-24(26(36)37-2)25(21-11-13-23 (29)14-12-21)34-27(33-16-19-7-4-3-5-8-19)35(18)17-20-9-6-10-22(15-20)28(30,31) 32/h3-15,25H,16-17H2,1-2H3,(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XLKLAZAHFQQTJT-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 { 58, 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 "527.1587392" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H25ClF3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "528.0" }, { 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(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC=CC=C3)C4=CC=C (C=C4)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(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC=CC=C3)C4=CC=C (C=C4)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 "527.1587392" } }, count { heavy-atom 37, 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 } } }