PC-Compounds ::= { { id { id cid 24856237 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 15, 22, 18, 23, 15, 18, 21, 24, 8, 9, 15, 11, 18, 10, 11, 12, 13, 14, 25, 16, 17, 26, 27, 28, 29, 30, 31, 19, 32, 20, 33, 21, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 10, below 12, parity counterclockwise, 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 }, conformers { { x { { 27929, 10, -4 }, { 6173, 10, -3 }, { 49483, 10, -4 }, { 49483, 10, -4 }, { 6173, 10, -3 }, { 35, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 52071, 10, -4 }, { 4366, 10, -3 }, { 2634, 10, -3 }, { 52071, 10, -4 }, { 4366, 10, -3 }, { 2634, 10, -3 }, { 35, 10, -1 }, { 68801, 10, -4 }, { 56554, 10, -4 }, { 4366, 10, -3 }, { 281, 10, -2 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 4903, 10, -3 }, { 2097, 10, -3 }, { 4903, 10, -3 }, { 2097, 10, -3 }, { 64417, 10, -4 }, { 73186, 10, -4 }, { 73186, 10, -4 }, { 60938, 10, -4 }, { 60938, 10, -4 }, { 5217, 10, -3 }, { 4056, 10, -3 }, { 4903, 10, -3 }, { 4676, 10, -3 } }, y { { 2267, 10, -3 }, { 1116, 10, -4 }, { 3233, 10, -3 }, { -11131, 10, -4 }, { 20082, 10, -4 }, { -34401, 10, -4 }, { 5599, 10, -4 }, { 15599, 10, -4 }, { 5599, 10, -4 }, { 5599, 10, -4 }, { 15599, 10, -4 }, { -4401, 10, -4 }, { 1426, 10, -3 }, { -3061, 10, -4 }, { -1472, 10, -4 }, { -9401, 10, -4 }, { -9401, 10, -4 }, { 2267, 10, -3 }, { -19401, 10, -4 }, { -19401, 10, -4 }, { -24401, 10, -4 }, { -5955, 10, -4 }, { 39401, 10, -4 }, { -39401, 10, -4 }, { 10969, 10, -4 }, { 1736, 10, -3 }, { 19629, 10, -4 }, { 1116, 10, -3 }, { 39, 10, -4 }, { -843, 10, -3 }, { -6161, 10, -4 }, { -6301, 10, -4 }, { -6301, 10, -4 }, { -22501, 10, -4 }, { -22501, 10, -4 }, { -10339, 10, -4 }, { -10339, 10, -4 }, { -1571, 10, -4 }, { 35017, 10, -4 }, { 43785, 10, -4 }, { 43785, 10, -4 }, { -4477, 10, -3 }, { -42501, 10, -4 }, { -34031, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 12, 12, 16, 17, 19, 20 }, aid2 { 10, 16, 17, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 515, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000005800000000003000 00000000000000010000001E00080000000D8C819802320E820004008802215218008208002020 001A8801860C880C663284B53B94302864C43108A80798D8F38EA0000000000000004000000000 000000000000000000'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 "dimethyl (3S)-3-isopropyl-3-(4-methoxyphenyl)-4-oxo-diazetidine-1,2-dicarboxylate" }, { 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 "(3S)-3-(4-methoxyphenyl)-4-oxo-3-propan-2-yldiazetidine-1, 2-dicarboxylic acid dimethyl 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 "dimethyl (3S)-3-(4-methoxyphenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxyl ate" }, { 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 "dimethyl (3S)-3-(4-methoxyphenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylate" }, { 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 "dimethyl (3S)-3-(4-methoxyphenyl)-4-oxidanylidene-3-propan-2-yl-1,2-diazetidine-1,2-di 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 "(3S)-3-isopropyl-4-keto-3-(4-methoxyphenyl)diazetidine-1,2 -dicarboxylic acid dimethyl 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/C16H20N2O6/c1-10(2)16(11-6-8-12(22-3)9-7-11)13(19 )17(14(20)23-4)18(16)15(21)24-5/h6-10H,1-5H3/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MFCNPPLTGGUOKM-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "336.13213636" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H20N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=C(C=C2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=C(C=C2)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 { 854, 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 "336.13213636" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }