PC-Compounds ::= { { id { id cid 5310971 }, 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 }, element { o, o, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12 }, aid2 { 5, 13, 13, 7, 10, 11, 12, 13, 27, 6, 7, 12, 8, 9, 14, 15, 16, 10, 17, 18, 11, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, 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 }, conformers { { x { { 29965, 10, -4 }, { 2, 10, 0 }, { 56096, 10, -4 }, { 37809, 10, -4 }, { 39781, 10, -4 }, { 53508, 10, -4 }, { 36361, 10, -4 }, { 4373, 10, -3 }, { 67498, 10, -4 }, { 5239, 10, -3 }, { 70086, 10, -4 }, { 44629, 10, -4 }, { 28746, 10, -4 }, { 57562, 10, -4 }, { 34418, 10, -4 }, { 30503, 10, -4 }, { 40683, 10, -4 }, { 38301, 10, -4 }, { 65548, 10, -4 }, { 73437, 10, -4 }, { 58208, 10, -4 }, { 49758, 10, -4 }, { 76026, 10, -4 }, { 72035, 10, -4 }, { 48697, 10, -4 }, { 49708, 10, -4 }, { 38992, 10, -4 } }, y { { -5368, 10, -4 }, { -20142, 10, -4 }, { 12119, 10, -4 }, { -1952, 10, -3 }, { -346, 10, -3 }, { 246, 10, -3 }, { 5937, 10, -4 }, { 20606, 10, -4 }, { -2628, 10, -4 }, { 25606, 10, -4 }, { 7031, 10, -4 }, { -12206, 10, -4 }, { -15294, 10, -4 }, { 7151, 10, -4 }, { 11825, 10, -4 }, { 3905, 10, -4 }, { 26005, 10, -4 }, { 17612, 10, -4 }, { -8514, 10, -4 }, { -4406, 10, -4 }, { 27751, 10, -4 }, { 31219, 10, -4 }, { 5254, 10, -4 }, { 12917, 10, -4 }, { -16885, 10, -4 }, { -865, 10, -3 }, { -25606, 10, -4 } }, style { annotation { wedge-up }, aid1 { 5 }, aid2 { 1 } } } } } }, 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 { 248, 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 3 }, { 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 0 }, { 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 '00000371C07330000000000000000000000000000001600000002C58 B0000000000000000000001E00100000000D44C18004000803C004000800000018000000000000 0000008008000102000200C0000D00000406009000003000000E80000000000000000000000000 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 "(5S)-spiro[oxazolidine-5,3'-quinuclidine]-2-one" }, { 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 "(3S)-2'-spiro[1-azabicyclo[2.2.2]octane-3,5 '-oxazolidine]one" }, { 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 "(5S)-spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2 .2.2]octane]-2-one" }, { 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 "(5S)-spiro[1,3-oxazolidine-5,3 '-1-azabicyclo[2.2.2]octane]-2-one" }, { 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 "(5S)-spiro[1,3-oxazolidine-5,3 '-1-azabicyclo[2.2.2]octane]-2-one" }, { 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 "(5S)-spiro[oxazolidine-5,3'-quinuclidine]-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h 7H,1-6H2,(H,10,12)/t9-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TYAGAVRSOFABFO-VIFPVBQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 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 "182.105527694" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H14N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "182.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN2CCC1C3(C2)CNC(=O)O3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN2CCC1[C@@]3(C2)CNC(=O)O3" }, { 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 { 416, 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 "182.105527694" } }, count { heavy-atom 13, 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 2 } } }