PC-Compounds ::= { { id { id cid 16473 }, 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, s, o, 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, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 21, 4, 5, 7, 20, 15, 8, 14, 15, 37, 38, 9, 10, 22, 11, 23, 24, 12, 25, 26, 13, 27, 28, 13, 29, 30, 31, 32, 16, 33, 34, 17, 17, 18, 19, 21, 35, 20, 36, 21 }, order { single, double, double, 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, single, single, double, double, single, single, single, single, double } }, 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 { { 3403, 10, -3 }, { 3403, 10, -3 }, { 72579, 10, -4 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 75309, 10, -4 }, { 25369, 10, -4 }, { 85309, 10, -4 }, { 90309, 10, -4 }, { 90309, 10, -4 }, { 100309, 10, -4 }, { 100309, 10, -4 }, { 105309, 10, -4 }, { 69473, 10, -4 }, { 69473, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 82209, 10, -4 }, { 84483, 10, -4 }, { 91385, 10, -4 }, { 91385, 10, -4 }, { 84483, 10, -4 }, { 99232, 10, -4 }, { 106135, 10, -4 }, { 106135, 10, -4 }, { 99232, 10, -4 }, { 110058, 10, -4 }, { 110058, 10, -4 }, { 66962, 10, -4 }, { 74846, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { -156, 10, -2 }, { 44, 10, -2 }, { 11952, 10, -4 }, { 1306, 10, -3 }, { -426, 10, -3 }, { -56, 10, -2 }, { 94, 10, -2 }, { -56, 10, -2 }, { -1426, 10, -3 }, { 306, 10, -3 }, { -1426, 10, -3 }, { 306, 10, -3 }, { -56, 10, -2 }, { -13647, 10, -4 }, { 2447, 10, -4 }, { -106, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -106, 10, -2 }, { -10969, 10, -4 }, { -16381, 10, -4 }, { -20366, 10, -4 }, { 9166, 10, -4 }, { 5181, 10, -4 }, { -20366, 10, -4 }, { -16381, 10, -4 }, { 5181, 10, -4 }, { 9166, 10, -4 }, { -9585, 10, -4 }, { -1615, 10, -4 }, { -19316, 10, -4 }, { -1674, 10, -3 }, { -218, 10, -2 }, { 106, 10, -2 }, { 156, 10, -2 }, { 63, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 20 }, aid2 { 17, 18, 19, 21, 20, 21 } } } } } }, 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 { 513, 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 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 '00000371E07330004400000000000000000000000001600000003060 00000000000058010000001E06104000000C2AC1D824300183000002880221521070C200102405 000088190806C80820328197118421086086008889871C88808E940000A0001000802800014000 200100000000000000'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-chloro-2-cyclohexyl-3-oxo-isoindoline-5-sulfonamide" }, { 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-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide" }, { 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-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonam ide" }, { 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-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide" }, { 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-chloranyl-2-cyclohexyl-3-oxidanylidene-1H-isoindole-5-su lfonamide" }, { 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-chloro-2-cyclohexyl-3-keto-isoindoline-5-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14( 18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VPMWFZKOWULPGT-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.0648413" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H17ClN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)N2CC3=CC(=C(C=C3C2=O)S(=O)(=O)N)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)N2CC3=CC(=C(C=C3C2=O)S(=O)(=O)N)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 { 888, 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 "328.0648413" } }, count { heavy-atom 21, 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 } } }