PC-Compounds ::= { { id { id cid 54675960 }, 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, 40, 41, 42, 43, 44 }, element { cl, s, o, o, o, o, o, n, n, n, c, 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, 2, 2, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 6, 7, 10, 23, 16, 40, 15, 19, 11, 13, 15, 10, 19, 38, 39, 12, 17, 16, 18, 20, 29, 30, 15, 16, 19, 21, 31, 22, 32, 33, 34, 35, 22, 36, 37, 24, 25, 26, 41, 27, 42, 28, 43, 28, 44 }, order { single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44 }, conformers { { x { { 124603, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 94962, 10, -4 }, { 84962, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 52221, 10, -4 }, { 6069, 10, -3 }, { 58421, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 41291, 10, -4 }, { 93252, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 121312, 10, -4 } }, y { { -1405, 10, -3 }, { 595, 10, -3 }, { 2095, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { 1461, 10, -3 }, { -271, 10, -3 }, { -905, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { -1905, 10, -3 }, { 595, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { -9397, 10, -4 }, { 11297, 10, -4 }, { 1095, 10, -3 }, { -2405, 10, -3 }, { -4258, 10, -4 }, { 6158, 10, -4 }, { 95, 10, -3 }, { -905, 10, -3 }, { 595, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { -905, 10, -3 }, { -17973, 10, -4 }, { -24876, 10, -4 }, { -15596, 10, -4 }, { 17496, 10, -4 }, { -29419, 10, -4 }, { -2715, 10, -3 }, { -18681, 10, -4 }, { -7379, 10, -4 }, { 9279, 10, -4 }, { -25, 10, -3 }, { 1715, 10, -3 }, { 2405, 10, -3 }, { -1215, 10, -3 }, { 1215, 10, -3 }, { -2025, 10, -3 }, { 405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 11, 12, 12, 14, 14, 17, 18, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 11, 15, 12, 17, 16, 18, 15, 16, 21, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 756, 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 6 }, { 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 3 }, { 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 5 }, { 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 '00000371E07B38004400000000000000000000000000000000003060 80000000000000814000001E06184800000C0EC1D82432C183620202880225525070C200102127 021AA819086EC808262AC9D39184700866C601C8D90790C0200E00020000000200000004000000 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 "N '-(4-chlorophenyl)sulfonyl-1-ethyl-4-hydroxy-2-oxo-quinoline-3-carbohydrazide" }, { 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 '-(4-chlorophenyl)sulfonyl-1-ethyl-4-hydroxy-2-oxo-3-quinolinecarbohydrazide" }, { 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'-(4-chlorophenyl)sulfonyl-1-ethyl-4-hydroxy- 2-oxoquinoline-3-carbohydrazide" }, { 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 '-(4-chlorophenyl)sulfonyl-1-ethyl-4-hydroxy-2-oxoquinoline-3-carbohydrazide" }, { 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 '-(4-chlorophenyl)sulfonyl-1-ethyl-4-oxidanyl-2-oxidanylidene-quinoline-3-carb ohydrazide" }, { 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 '-(4-chlorophenyl)sulfonyl-1-ethyl-4-hydroxy-2-keto-quinoline-3-carbohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H16ClN3O5S/c1-2-22-14-6-4-3-5-13(14)16(23)15(1 8(22)25)17(24)20-21-28(26,27)12-9-7-11(19)8-10-12/h3-10,21,23H,2H2,1H3,(H,20,2 4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RTMGPITWRBWTHG-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 { 33, 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 "421.0499195" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H16ClN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "421.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)Cl)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)Cl)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 { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "421.0499195" } }, count { heavy-atom 28, 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 } } }