PC-Compounds ::= { { id { id cid 645210 }, 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 }, element { f, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 27, 28, 28 }, aid2 { 26, 14, 18, 20, 28, 24, 28, 13, 14, 9, 13, 30, 12, 13, 31, 10, 11, 29, 12, 14, 15, 16, 17, 21, 32, 22, 33, 34, 35, 36, 19, 37, 38, 23, 25, 23, 24, 26, 40, 26, 41, 39, 27, 27, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 29, 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 }, conformers { { x { { 3732, 10, -3 }, { 63301, 10, -4 }, { 107404, 10, -4 }, { 107404, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 113241, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 89282, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 117849, 10, -4 }, { 117849, 10, -4 } }, y { { 331, 10, -2 }, { -119, 10, -2 }, { -8853, 10, -4 }, { -24947, 10, -4 }, { -269, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { -269, 10, -2 }, { -69, 10, -2 }, { -119, 10, -2 }, { 31, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { -269, 10, -2 }, { -69, 10, -2 }, { -119, 10, -2 }, { -119, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { 231, 10, -2 }, { -269, 10, -2 }, { -169, 10, -2 }, { -38, 10, -2 }, { -88, 10, -2 }, { -331, 10, -2 }, { 5, 10, -1 }, { 5, 10, -1 }, { -32269, 10, -4 }, { -3, 10, 0 }, { -21531, 10, -4 }, { -2151, 10, -4 }, { -2151, 10, -4 }, { -7, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { -25, 10, -1 }, { -331, 10, -2 }, { -21047, 10, -4 }, { -12753, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 15, 16, 19, 19, 20, 20, 21, 22, 24, 25 }, aid2 { 11, 15, 16, 21, 22, 23, 25, 23, 24, 26, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 647, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07B39000000000000000000000000000001200000003060 80000000000048014000001F00100000000C2CE1980F330E82C00400880224D258008208002020 000888810E8CC89D263A84B11BA6302A6ED6130EA947D8E8BC8E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,3-benzodioxol-5-ylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-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 "2021.10.14" }, value sval "4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin e-5-carboxylic acid 1,3-benzodioxol-5-ylmethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,3-benzodioxol-5-ylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxyl ate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,3-benzodioxol-5-ylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1,3-benzodioxol-5-ylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carbo xylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-fluorophenyl)-2-keto-6-methyl-3,4-dihydro-1H-pyrimidi ne-5-carboxylic acid piperonyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H17FN2O5/c1-11-17(18(23-20(25)22-11)13-3-5-14( 21)6-4-13)19(24)26-9-12-2-7-15-16(8-12)28-10-27-15/h2-8,18H,9-10H2,1H3,(H2,22, 23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QCGHTRAZOATGMB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.11214981" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H17FN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)F)C(=O)OCC3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)F)C(=O)OCC3=CC4=C(C=C3)OCO4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 859, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.11214981" } }, count { heavy-atom 28, 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 } } }