PC-Compounds ::= { { id { id cid 57187785 }, 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 }, element { cl, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 12, 9, 10, 28, 12, 13, 29, 6, 7, 8, 18, 11, 12, 19, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27, 13, 14, 15, 16, 30, 17, 31, 17, 32 }, order { 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, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 12, below 19, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 64763, 10, -4 }, { 55443, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 54978, 10, -4 }, { 71441, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 6269, 10, -3 }, { 61568, 10, -4 }, { 46402, 10, -4 }, { 48046, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 54772, 10, -4 }, { 4884, 10, -3 }, { 7691, 10, -3 }, { 75267, 10, -4 }, { 66689, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -4258, 10, -4 }, { -14258, 10, -4 }, { 22305, 10, -4 }, { -22305, 10, -4 }, { 3295, 10, -4 }, { -621, 10, -3 }, { 10738, 10, -4 }, { 5357, 10, -4 }, { 20243, 10, -4 }, { 14862, 10, -4 }, { -9258, 10, -4 }, { -14258, 10, -4 }, { -19258, 10, -4 }, { -4258, 10, -4 }, { -24258, 10, -4 }, { -9258, 10, -4 }, { -19258, 10, -4 }, { -132, 10, -3 }, { -5249, 10, -4 }, { 13658, 10, -4 }, { 5859, 10, -4 }, { -84, 10, -3 }, { 4483, 10, -4 }, { 26439, 10, -4 }, { 21116, 10, -4 }, { 11942, 10, -4 }, { 19741, 10, -4 }, { 28198, 10, -4 }, { -28198, 10, -4 }, { 1942, 10, -4 }, { -30458, 10, -4 }, { -22358, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 11, 11, 13, 14, 15, 16 }, aid2 { 5, 13, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 304, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 1 }, { 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 '00000371C07320000400000000000000000000000001600000003C40 00000000000058010000001E02100000000D0AC1982430C082C000008802255250008200002107 00088881086688082032C19791842008609400C8C8071C89C08E80004020000200000000804000 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-chloro-3-(4-piperidyl)indolin-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-3-(4-piperidinyl)-1,3-dihydroindol-2-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-chloro-3-piperidin-4-yl-1,3-dihydroindol-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-chloro-3-piperidin-4-yl-1,3-dihydroindol-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-chloranyl-3-piperidin-4-yl-1,3-dihydroindol-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-chloro-3-(4-piperidyl)oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H15ClN2O/c14-9-1-2-11-10(7-9)12(13(17)16-11)8- 3-5-15-6-4-8/h1-2,7-8,12,15H,3-6H2,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OFGKPXPWCJBPSO-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 { 17, 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 "250.0872908" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H15ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "250.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CNCCC1C2C3=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 "C1CNCCC1C2C3=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 { 411, 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 "250.0872908" } }, count { heavy-atom 17, 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 } } }