PC-Compounds ::= { { id { id cid 24856238 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 10, 14, 21, 17, 22, 14, 17, 7, 8, 14, 10, 17, 9, 10, 11, 12, 13, 23, 15, 16, 24, 25, 26, 27, 28, 29, 18, 30, 19, 31, 20, 32, 20, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 9, below 11, 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 }, conformers { { x { { 27929, 10, -4 }, { 6173, 10, -3 }, { 49483, 10, -4 }, { 49483, 10, -4 }, { 6173, 10, -3 }, { 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 }, { 188, 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 }, { 35, 10, -1 }, { 64417, 10, -4 }, { 73186, 10, -4 }, { 73186, 10, -4 }, { 60938, 10, -4 }, { 60938, 10, -4 }, { 5217, 10, -3 } }, y { { 1517, 10, -3 }, { -6384, 10, -4 }, { 2483, 10, -3 }, { -18631, 10, -4 }, { 12582, 10, -4 }, { -1901, 10, -4 }, { 8099, 10, -4 }, { -1901, 10, -4 }, { -1901, 10, -4 }, { 8099, 10, -4 }, { -11901, 10, -4 }, { 676, 10, -3 }, { -10561, 10, -4 }, { -8972, 10, -4 }, { -16901, 10, -4 }, { -16901, 10, -4 }, { 1517, 10, -3 }, { -26901, 10, -4 }, { -26901, 10, -4 }, { -31901, 10, -4 }, { -13455, 10, -4 }, { 31901, 10, -4 }, { -1901, 10, -4 }, { 986, 10, -3 }, { 12129, 10, -4 }, { 366, 10, -3 }, { -7461, 10, -4 }, { -1593, 10, -3 }, { -13661, 10, -4 }, { -13801, 10, -4 }, { -13801, 10, -4 }, { -30001, 10, -4 }, { -30001, 10, -4 }, { -38101, 10, -4 }, { -17839, 10, -4 }, { -17839, 10, -4 }, { -9071, 10, -4 }, { 27517, 10, -4 }, { 36285, 10, -4 }, { 36285, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 11, 11, 15, 16, 18, 19 }, aid2 { 9, 15, 16, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 473, 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 5 }, { 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 4 }, { 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 '00000371E07338000000000000000000000000005800000000003000 00000000000000010000001E00080000000D888198023208820004008802215218008200002000 001A88018004880860328095319420086084200888071888C08E80000000000000000000000000 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-4-oxo-3-phenyl-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)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxy lic 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)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylate" }, { 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)-4-oxo-3-phenyl-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)-4-oxidanylidene-3-phenyl-3-propan-2-yl-1,2-diazetidine-1,2-dicarboxylate" }, { 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-phenyl-diazetidine-1,2-dicarboxy lic 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/C15H18N2O5/c1-10(2)15(11-8-6-5-7-9-11)12(18)16(13 (19)21-3)17(15)14(20)22-4/h5-10H,1-4H3/t15-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XTEUDLFCDXLLCT-HNNXBMFYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 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 "306.12157168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.31" }, { 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=CC=C2" }, { 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=CC=C2" }, { 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 { 762, 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 "306.12157168" } }, count { heavy-atom 22, 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 } } }