PC-Compounds ::= { { id { id cid 68794 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 18, 6, 12, 7, 15, 13, 6, 13, 30, 7, 8, 9, 21, 10, 22, 23, 11, 24, 25, 11, 26, 27, 28, 29, 13, 14, 31, 32, 33, 34, 16, 17, 18, 35, 19, 36, 20, 20, 37, 38 }, order { single, single, single, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 14, below 31, 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 { { 2, 10, 0 }, { 55878, 10, -4 }, { 5, 10, 0 }, { 73479, 10, -4 }, { 55878, 10, -4 }, { 5, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 65388, 10, -4 }, { 65388, 10, -4 }, { 73479, 10, -4 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 419, 10, -2 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 2525, 10, -3 }, { 2525, 10, -3 }, { 53962, 10, -4 }, { 64418, 10, -4 }, { 69834, 10, -4 }, { 78494, 10, -4 }, { 77123, 10, -4 }, { 319, 10, -2 }, { 562, 10, -2 }, { 481, 10, -2 }, { 319, 10, -2 } }, y { { -19984, 10, -4 }, { 6567, 10, -4 }, { -2663, 10, -4 }, { 25535, 10, -4 }, { 22747, 10, -4 }, { 14657, 10, -4 }, { 5997, 10, -4 }, { 23318, 10, -4 }, { 5997, 10, -4 }, { 23318, 10, -4 }, { 14657, 10, -4 }, { 9657, 10, -4 }, { 19657, 10, -4 }, { 3779, 10, -4 }, { -11324, 10, -4 }, { -11324, 10, -4 }, { -19984, 10, -4 }, { -19984, 10, -4 }, { -28644, 10, -4 }, { -28644, 10, -4 }, { 628, 10, -4 }, { 25438, 10, -4 }, { 29423, 10, -4 }, { 3876, 10, -4 }, { -109, 10, -4 }, { 29423, 10, -4 }, { 25438, 10, -4 }, { 18643, 10, -4 }, { 10672, 10, -4 }, { 28644, 10, -4 }, { 3534, 10, -4 }, { -1236, 10, -4 }, { 135, 10, -4 }, { 8795, 10, -4 }, { -5954, 10, -4 }, { -19984, 10, -4 }, { -34013, 10, -4 }, { -34013, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 12, 15, 15, 16, 17, 18, 19 }, aid2 { 8, 3, 14, 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 378, 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 2 }, { 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 '00000371E07230000400000000000000000000000001600000003060 00000000000000010000001E0210000000081EA19022320682C004008800215210020208002025 00088801460A890F262285B31E8F3820A4D4119AA8079040000000000001000000000000000200 00A000000000000000'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 "6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3- 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 "6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3- 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 "6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3- 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 "6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3- 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 "6-(3-chloranylphenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan -3-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 "6-(3-chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3- 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/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15 )19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PSHBCUHYCLAGPZ-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 { 31, 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 "295.0975211" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H18ClNO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "295.76" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(=O)NC2(O1)CCCCC2OC3=CC(=CC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(=O)NC2(O1)CCCCC2OC3=CC(=CC=C3)Cl" }, { 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 { 476, 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 "295.0975211" } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }