PC-Compounds ::= { { id { id cid 24856313 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 14, 16, 23, 19, 24, 16, 19, 7, 9, 16, 14, 19, 9, 10, 11, 25, 14, 15, 12, 26, 27, 13, 28, 29, 13, 30, 31, 32, 33, 17, 18, 20, 34, 21, 35, 22, 36, 22, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 14, bottom 8, below 15, 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 { { 38317, 10, -4 }, { 72119, 10, -4 }, { 59871, 10, -4 }, { 59871, 10, -4 }, { 72119, 10, -4 }, { 55388, 10, -4 }, { 55388, 10, -4 }, { 35388, 10, -4 }, { 45388, 10, -4 }, { 29511, 10, -4 }, { 29511, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45388, 10, -4 }, { 45388, 10, -4 }, { 6246, 10, -3 }, { 54049, 10, -4 }, { 36728, 10, -4 }, { 6246, 10, -3 }, { 54049, 10, -4 }, { 36728, 10, -4 }, { 45388, 10, -4 }, { 7919, 10, -3 }, { 66942, 10, -4 }, { 38203, 10, -4 }, { 3488, 10, -3 }, { 26989, 10, -4 }, { 26989, 10, -4 }, { 3488, 10, -3 }, { 18711, 10, -4 }, { 13834, 10, -4 }, { 13834, 10, -4 }, { 18711, 10, -4 }, { 59418, 10, -4 }, { 31359, 10, -4 }, { 59418, 10, -4 }, { 31359, 10, -4 }, { 45388, 10, -4 }, { 74806, 10, -4 }, { 83574, 10, -4 }, { 83574, 10, -4 }, { 71326, 10, -4 }, { 71326, 10, -4 }, { 62558, 10, -4 } }, 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 }, { 6189, 10, -4 }, { -9991, 10, -4 }, { 3099, 10, -4 }, { -6901, 10, -4 }, { 8099, 10, -4 }, { -11901, 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 }, { -7425, 10, -4 }, { 9289, 10, -4 }, { 11853, 10, -4 }, { -15655, 10, -4 }, { -13091, 10, -4 }, { 9164, 10, -4 }, { 2451, 10, -4 }, { -6253, 10, -4 }, { -12965, 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-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 15, 15, 17, 18, 20, 21 }, aid2 { 15, 17, 18, 20, 21, 22, 22 } } } } } }, 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 { 525, 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 '00000371E07B38000000000000000000000000005801800000003000 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-cyclopentyl-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)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-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)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-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)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-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-cyclopentyl-4-oxidanylidene-3-phenyl-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-cyclopentyl-4-keto-3-phenyl-diazetidine-1,2-dicarbo xylic 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/C17H20N2O5/c1-23-15(21)18-14(20)17(13-10-6-7-11-1 3,19(18)16(22)24-2)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t17-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZRHWCAFAIHTQKD-QGZVFWFLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "332.13722174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)N1C(=O)C(N1C(=O)OC)(C2CCCC2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)N1C(=O)[C@](N1C(=O)OC)(C2CCCC2)C3=CC=CC=C3" }, { 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 "332.13722174" } }, 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 } } }