PC-Compounds ::= { { id { id cid 130606 }, 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, 39 }, element { s, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 3, 4, 5, 9, 12, 23, 7, 24, 8, 21, 8, 11, 10, 14, 15, 13, 17, 12, 25, 13, 26, 18, 27, 19, 28, 18, 19, 22, 20, 29, 30, 31, 21, 32, 33, 34, 35, 36, 37, 38, 39 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80901, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 80829, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 } }, y { { -125, 10, -2 }, { 225, 10, -2 }, { -2116, 10, -3 }, { -384, 10, -3 }, { -75, 10, -2 }, { 2153, 10, -4 }, { 25, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 22847, 10, -4 }, { -175, 10, -2 }, { -325, 10, -2 }, { 17708, 10, -4 }, { 7292, 10, -4 }, { -325, 10, -2 }, { 325, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { 287, 10, -2 }, { -63, 10, -2 }, { -306, 10, -2 }, { 29046, 10, -4 }, { -144, 10, -2 }, { -387, 10, -2 }, { 20829, 10, -4 }, { 4171, 10, -4 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 10, -4 }, { 325, 10, -2 }, { 387, 10, -2 }, { 325, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 14, 15, 16, 16, 17, 20 }, aid2 { 8, 21, 8, 11, 10, 14, 15, 13, 17, 12, 13, 18, 19, 18, 19, 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 { 483, 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 5 }, { 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 4 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 80000000000000B1F400001E04104000000C0CC1DE063EC7F2481402A00334674470C288303132 2008D8383E7C980C66E2C4B19B94302866D019C8E807B0D0B10E10400142000200202080028400 040040000000000000'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 "N-(6-methoxy-8-quinolyl)-4-methyl-benzenesulfonamide" }, { 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 "N-(6-methoxy-8-quinolinyl)-4-methylbenzenesulfonamide" }, { 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 "N-(6-methoxyquinolin-8-yl)-4-methylbenzenesulfonami de" }, { 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 "N-(6-methoxyquinolin-8-yl)-4-methylbenzenesulfonamide" }, { 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 "N-(6-methoxyquinolin-8-yl)-4-methyl-benzenesulfonamide" }, { 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 "N-(6-methoxy-8-quinolyl)-4-methyl-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16N2O3S/c1-12-5-7-15(8-6-12)23(20,21)19-16-11 -14(22-2)10-13-4-3-9-18-17(13)16/h3-11,19H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HKRNYOZJJMFDBV-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 { 3, 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 "328.08816355" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OC)C=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OC)C=CC=N3" }, { 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 { 767, 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 "328.08816355" } }, count { heavy-atom 23, 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 } } }