PC-Compounds ::= { { id { id cid 132441 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16 }, aid2 { 8, 13, 6, 8, 10, 13, 29, 30, 6, 7, 9, 17, 18, 19, 8, 20, 21, 11, 12, 13, 22, 23, 14, 24, 15, 25, 16, 26, 16, 27, 28 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 17, 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 }, conformers { { x { { 2, 10, 0 }, { 55768, 10, -4 }, { 35878, 10, -4 }, { 57579, 10, -4 }, { 30878, 10, -4 }, { 38968, 10, -4 }, { 22788, 10, -4 }, { 25878, 10, -4 }, { 30878, 10, -4 }, { 41756, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 51701, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 36402, 10, -4 }, { 42068, 10, -4 }, { 44632, 10, -4 }, { 17124, 10, -4 }, { 19688, 10, -4 }, { 43465, 10, -4 }, { 36183, 10, -4 }, { 16848, 10, -4 }, { 44908, 10, -4 }, { 16848, 10, -4 }, { 44908, 10, -4 }, { 30878, 10, -4 }, { 63745, 10, -4 }, { 55057, 10, -4 } }, y { { 20385, 10, -4 }, { 10204, 10, -4 }, { 12295, 10, -4 }, { 2743, 10, -3 }, { -3094, 10, -4 }, { 2784, 10, -4 }, { 2784, 10, -4 }, { 12295, 10, -4 }, { -13094, 10, -4 }, { 20385, 10, -4 }, { -18094, 10, -4 }, { -18094, 10, -4 }, { 1934, 10, -3 }, { -28094, 10, -4 }, { -28094, 10, -4 }, { -33094, 10, -4 }, { -5908, 10, -4 }, { -2585, 10, -4 }, { 5306, 10, -4 }, { 5306, 10, -4 }, { -2585, 10, -4 }, { 26345, 10, -4 }, { 23103, 10, -4 }, { -14994, 10, -4 }, { -14994, 10, -4 }, { -31194, 10, -4 }, { -31194, 10, -4 }, { -39294, 10, -4 }, { 26782, 10, -4 }, { 33094, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 9, 9, 11, 12, 14, 15 }, aid2 { 9, 11, 12, 14, 15, 16, 16 } } } } } }, 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 { 285, 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 2 }, { 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 1 }, { 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 3 }, { 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 '00000371C07330000000000000000000000000000001600000003000 00000000000000010000001E00100000000D00C198043000834000008802215210000200002000 000888018800880860328091319420002096008888071C88C08E80000000000000000000000000 000000000000000000'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 "2-(2-oxo-4-phenyl-pyrrolidin-1-yl)acetamide" }, { 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 "2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide" }, { 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 "2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide" }, { 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 "2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide" }, { 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 "2-(2-oxidanylidene-4-phenyl-pyrrolidin-1-yl)ethanamide" }, { 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 "2-(2-keto-4-phenyl-pyrrolidino)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1 -3-5-9/h1-5,10H,6-8H2,(H2,13,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LYONXVJRBWWGQO-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 { 1, 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 "218.105527694" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H14N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "218.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(CN(C1=O)CC(=O)N)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(CN(C1=O)CC(=O)N)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 "2021.10.14" }, value fval { 634, 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 "218.105527694" } }, count { heavy-atom 16, 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 } } }