PC-Compounds ::= { { id { id cid 71300672 }, 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 }, element { o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19 }, aid2 { 11, 16, 19, 17, 19, 5, 6, 7, 8, 20, 21, 9, 22, 23, 10, 11, 24, 9, 25, 26, 27, 28, 12, 29, 30, 13, 31, 32, 33, 14, 15, 16, 34, 18, 35, 17, 18, 36, 37, 38 }, order { 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, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 11, below 24, 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, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 53147, 10, -4 }, { 8859, 10, -3 }, { 8859, 10, -3 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 44487, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 94426, 10, -4 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 39118, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 32727, 10, -4 }, { 30457, 10, -4 }, { 38927, 10, -4 }, { 70468, 10, -4 }, { 56438, 10, -4 }, { 70468, 10, -4 }, { 99035, 10, -4 }, { 99035, 10, -4 } }, y { { 13988, 10, -4 }, { 2035, 10, -4 }, { -1406, 10, -3 }, { 3988, 10, -4 }, { -8, 10, -3 }, { 13933, 10, -4 }, { -1012, 10, -4 }, { 7352, 10, -4 }, { 16012, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -1012, 10, -4 }, { -11012, 10, -4 }, { -16012, 10, -4 }, { -6012, 10, -4 }, { -3724, 10, -4 }, { -5449, 10, -4 }, { 13933, 10, -4 }, { 20099, 10, -4 }, { -4112, 10, -4 }, { 10996, 10, -4 }, { 2744, 10, -4 }, { 21909, 10, -4 }, { 18534, 10, -4 }, { -16838, 10, -4 }, { -9936, 10, -4 }, { -10643, 10, -4 }, { -19112, 10, -4 }, { -21382, 10, -4 }, { 10188, 10, -4 }, { -14112, 10, -4 }, { -22212, 10, -4 }, { -10159, 10, -4 }, { -1865, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 13, 13, 14, 15, 16, 17 }, aid2 { 10, 14, 15, 16, 18, 17, 18 } } } } } }, 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 { 327, 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 4 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07230000000000000000000000000000001624000003000 00000000000048010000001E00000000000C2CC19807320E830004008802A05200000208002420 000888018E88C81D263284B53BA4312224C0118EA9879ADCB3CE20000100000040004000020000 008000000000000000'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 "1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-butan-1-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 "1-(1,3-benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-butanone" }, { 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 "1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylbutan-1-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 "1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylbutan-1-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 "1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-butan-1-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 "1-(1,3-benzodioxol-5-yl)-2-pyrrolidino-butan-1-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/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-1 4(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OLVLMDVPMCIBQW-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 { 29, 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 "261.13649347" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H19NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "261.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3" }, { 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 { 388, 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 "261.13649347" } }, count { heavy-atom 19, 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 } } }