PC-Compounds ::= { { id { id cid 69458191 }, 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 { cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 15, 11, 11, 12, 27, 5, 6, 9, 11, 7, 17, 18, 8, 19, 20, 10, 21, 22, 10, 23, 24, 12, 13, 25, 26, 14, 15, 28, 16, 29, 16, 30 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, 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 }, { 72648, 10, -4 }, { 60047, 10, -4 }, { 55047, 10, -4 }, { 63707, 10, -4 }, { 46387, 10, -4 }, { 63707, 10, -4 }, { 46387, 10, -4 }, { 46957, 10, -4 }, { 55047, 10, -4 }, { 63137, 10, -4 }, { 50047, 10, -4 }, { 36803, 10, -4 }, { 43197, 10, -4 }, { 29773, 10, -4 }, { 32992, 10, -4 }, { 69813, 10, -4 }, { 65828, 10, -4 }, { 44266, 10, -4 }, { 40281, 10, -4 }, { 65828, 10, -4 }, { 69813, 10, -4 }, { 40281, 10, -4 }, { 44266, 10, -4 }, { 51062, 10, -4 }, { 59032, 10, -4 }, { 63691, 10, -4 }, { 34955, 10, -4 }, { 45181, 10, -4 }, { 28861, 10, -4 } }, y { { 7508, 10, -4 }, { 117, 10, -3 }, { 13771, 10, -4 }, { -1618, 10, -4 }, { -6618, 10, -4 }, { -6618, 10, -4 }, { -16618, 10, -4 }, { -16618, 10, -4 }, { 426, 10, -3 }, { -21618, 10, -4 }, { 426, 10, -3 }, { 13771, 10, -4 }, { 1937, 10, -4 }, { 21618, 10, -4 }, { 9624, 10, -4 }, { 19531, 10, -4 }, { -7695, 10, -4 }, { -792, 10, -4 }, { -792, 10, -4 }, { -7695, 10, -4 }, { -22444, 10, -4 }, { -15541, 10, -4 }, { -15541, 10, -4 }, { -22444, 10, -4 }, { -26367, 10, -4 }, { -26367, 10, -4 }, { 18786, 10, -4 }, { -3981, 10, -4 }, { 27492, 10, -4 }, { 24154, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 13, 14, 15 }, aid2 { 12, 13, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 298, 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 1 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371C07220000400000000000000000000000001600000003060 00000000000058010000001E02100000000E0A81982030C082C000008802255250008200002107 00088801006688082032C19791842008609400C8C8071C88C08F80004020000200000000804000 040000000000000000'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 "5'-chlorospiro[cyclohexane-1,3'-indoline]-2'-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-chloro-2-spiro[1H-indole-3,1'-cyclohexane]one" }, { 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 "5-chlorospiro[1H-indole-3,1'-cyclohexane]-2-one" }, { 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 "5-chlorospiro[1H-indole-3,1'-cyclohexane]-2-one" }, { 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 "5-chloranylspiro[1H-indole-3,1'-cyclohexane]-2-one" }, { 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 "5'-chlorospiro[cyclohexane-1,3'-indoline]-2'-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H14ClNO/c14-9-4-5-11-10(8-9)13(12(16)15-11)6-2 -1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CWSSFAXMOLXUHI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "235.0763918" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H14ClNO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "235.71" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2(CC1)C3=C(C=CC(=C3)Cl)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2(CC1)C3=C(C=CC(=C3)Cl)NC2=O" }, { 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 { 291, 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 "235.0763918" } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }