PC-Compounds ::= { { id { id cid 66525149 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 9, 12, 14, 8, 11, 30, 14, 15, 33, 7, 8, 9, 20, 10, 21, 22, 23, 24, 25, 26, 12, 27, 28, 13, 14, 29, 31, 32, 15, 16, 17, 18, 34, 19, 35, 19, 36 }, order { 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, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 14, below 29, 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 }, conformers { { x { { 2, 10, 0 }, { 6787, 10, -3 }, { 71279, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 71441, 10, -4 }, { 81226, 10, -4 }, { 68335, 10, -4 }, { 64763, 10, -4 }, { 84333, 10, -4 }, { 55443, 10, -4 }, { 77654, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65374, 10, -4 }, { 81432, 10, -4 }, { 87364, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 59294, 10, -4 }, { 60937, 10, -4 }, { 89802, 10, -4 }, { 88158, 10, -4 }, { 51068, 10, -4 }, { 54409, 10, -4 }, { 82918, 10, -4 }, { 75342, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -7095, 10, -4 }, { 28973, 10, -4 }, { -17095, 10, -4 }, { 458, 10, -4 }, { -25142, 10, -4 }, { 12025, 10, -4 }, { 14087, 10, -4 }, { 252, 10, -3 }, { 19468, 10, -4 }, { 23592, 10, -4 }, { -9048, 10, -4 }, { 31035, 10, -4 }, { -12095, 10, -4 }, { -17095, 10, -4 }, { -22095, 10, -4 }, { -7095, 10, -4 }, { -27095, 10, -4 }, { -12095, 10, -4 }, { -22095, 10, -4 }, { 10747, 10, -4 }, { 7891, 10, -4 }, { 13214, 10, -4 }, { -3677, 10, -4 }, { 1646, 10, -4 }, { 22388, 10, -4 }, { 14589, 10, -4 }, { 20672, 10, -4 }, { 28472, 10, -4 }, { -4654, 10, -4 }, { 5072, 10, -4 }, { 34312, 10, -4 }, { 36788, 10, -4 }, { -31035, 10, -4 }, { -895, 10, -4 }, { -33295, 10, -4 }, { -25195, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 11, 13, 13, 15, 16, 17, 18 }, aid2 { 8, 4, 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 339, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 3 }, { 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 '00000371E07330000400000000000000000000000001600000003440 00000000000058010000001E02100000000D2AE1982630C082C004008802255250008200002107 00088881886688086032C1D7B1962008669400C8C8079C98828E00004020000200000000804000 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-(tetrahydropyran-3-ylmethylamino)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-(3-oxanylmethylamino)-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-(oxan-3-ylmethylamino)-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-(oxan-3-ylmethylamino)-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-(oxan-3-ylmethylamino)-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-(tetrahydropyran-3-ylmethylamino)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/C14H17ClN2O2/c15-10-3-4-12-11(6-10)13(14(18)17-12 )16-7-9-2-1-5-19-8-9/h3-4,6,9,13,16H,1-2,5,7-8H2,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QYSHJWGIZZFPGL-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 "280.0978555" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H17ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.75" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(COC1)CNC2C3=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 "C1CC(COC1)CNC2C3=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 { 504, 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 "280.0978555" } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }