PC-Compounds ::= { { id { id cid 45484408 }, 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 { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 2, 3, 10, 20, 23, 36, 23, 8, 11, 8, 14, 15, 13, 11, 12, 18, 16, 17, 19, 13, 23, 24, 16, 25, 17, 26, 27, 28, 21, 29, 22, 30, 31, 32, 33, 22, 34, 35 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 89962, 10, -4 }, { 84962, 10, -4 }, { 94962, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 95522, 10, -4 }, { 103991, 10, -4 }, { 101722, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 55321, 10, -4 } }, y { { -2377, 10, -3 }, { -3243, 10, -3 }, { -1511, 10, -3 }, { 2623, 10, -3 }, { 2623, 10, -3 }, { -877, 10, -3 }, { -877, 10, -3 }, { -377, 10, -3 }, { 623, 10, -3 }, { -1877, 10, -3 }, { -377, 10, -3 }, { 1123, 10, -3 }, { 623, 10, -3 }, { -377, 10, -3 }, { -1877, 10, -3 }, { -877, 10, -3 }, { -2377, 10, -3 }, { 11577, 10, -4 }, { -9116, 10, -4 }, { -2877, 10, -3 }, { 6438, 10, -4 }, { -3978, 10, -4 }, { 2123, 10, -3 }, { 933, 10, -3 }, { 243, 10, -3 }, { -2187, 10, -3 }, { -567, 10, -3 }, { -2997, 10, -3 }, { 17776, 10, -4 }, { -15316, 10, -4 }, { -34139, 10, -4 }, { -3187, 10, -3 }, { -23401, 10, -4 }, { 9559, 10, -4 }, { -7099, 10, -4 }, { 3243, 10, -3 } }, 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, 9, 10, 10, 11, 12, 14, 15, 18, 19, 21 }, aid2 { 8, 11, 14, 15, 13, 11, 12, 18, 16, 17, 19, 13, 16, 17, 21, 22, 22 } } } } } }, 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 { 533, 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 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 "2021.10.14" }, value binary '00000371C07A38004000000000000000000000000000000000003C60 80000000000000B1F400001E04000800000C0881DE00B2C9F208120AA80324F24C70C28020250A 30089839306CD80826F2E0959184710864C001C8D987BCC8F08E90000000000200002000000000 040000000000000000'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 "2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid" }, { 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 "2-(4-methylsulfonylphenyl)-4-quinolinecarboxylic acid" }, { 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 "2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid" }, { 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 "2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid" }, { 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 "2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid" }, { 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 "2-(4-mesylphenyl)cinchoninic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H13NO4S/c1-23(21,22)12-8-6-11(7-9-12)16-10-14( 17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RKFNSQLVEUDBPY-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 { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "327.05652907" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "327.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 927, 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 "327.05652907" } }, 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 } } }