PC-Compounds ::= { { id { id cid 54677714 }, 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, 45, 46, 47, 48, 49 }, element { s, o, o, o, o, o, o, o, n, n, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31 }, aid2 { 5, 6, 11, 22, 16, 45, 17, 21, 30, 31, 30, 13, 17, 20, 11, 21, 39, 40, 27, 30, 46, 14, 18, 16, 19, 16, 17, 21, 23, 32, 24, 33, 34, 35, 36, 25, 26, 24, 37, 38, 28, 41, 29, 42, 28, 29, 43, 44, 47, 48, 49 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 89962, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 94962, 10, -4 }, { 84962, 10, -4 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 124603, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 133263, 10, -4 }, { 150583, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 93252, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 121312, 10, -4 }, { 41291, 10, -4 }, { 124603, 10, -4 }, { 153683, 10, -4 }, { 155953, 10, -4 }, { 147483, 10, -4 } }, y { { 405, 10, -3 }, { 1905, 10, -3 }, { -1095, 10, -3 }, { 1905, 10, -3 }, { 1271, 10, -3 }, { -461, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { -1595, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -11297, 10, -4 }, { 9397, 10, -4 }, { -2095, 10, -3 }, { 905, 10, -3 }, { -95, 10, -3 }, { -6158, 10, -4 }, { 4258, 10, -4 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { -17496, 10, -4 }, { 15596, 10, -4 }, { -2095, 10, -3 }, { -2715, 10, -3 }, { -2095, 10, -3 }, { -9279, 10, -4 }, { 7379, 10, -4 }, { -215, 10, -3 }, { 1525, 10, -3 }, { -1405, 10, -3 }, { 1025, 10, -3 }, { -2215, 10, -3 }, { 215, 10, -3 }, { 2215, 10, -3 }, { -2215, 10, -3 }, { -16319, 10, -4 }, { -785, 10, -3 }, { -5581, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 13, 13, 14, 14, 15, 15, 18, 19, 22, 22, 23, 25, 26, 27, 27 }, aid2 { 13, 17, 14, 18, 16, 19, 16, 17, 23, 24, 25, 26, 24, 28, 29, 28, 29 } } } } } }, 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 { 859, 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 8 }, { 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 4 }, { 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 6 }, { 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 '00000371E07BB8004000000000000000000000000000000000003060 80000000000000814000001E04184800000C0C81D80632C983E20602880225525870C200102122 021AA819086CC908262AC8D19184700866D601C8D90790C0200E00040000000200000008000000 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 "methyl N-[4-[[(4-hydroxy-1-methyl-2-oxo-quinoline-3-carbonyl)amino]sulfamoyl]phenyl] carbamate" }, { 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-[[[(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)-oxomethyl] amino]sulfamoyl]phenyl]carbamic acid methyl ester" }, { 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 "methyl N-[4-[[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]sulfamoyl]p henyl]carbamate" }, { 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 "methyl N-[4-[[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]sulfamoyl]phenyl]c arbamate" }, { 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 "methyl N-[4-[[(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)carbonylamino]sulfa moyl]phenyl]carbamate" }, { 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-[[(4-hydroxy-2-keto-1-methyl-quinoline-3-carbonyl)ami no]sulfamoyl]phenyl]carbamic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18N4O7S/c1-23-14-6-4-3-5-13(14)16(24)15(18(23 )26)17(25)21-22-31(28,29)12-9-7-11(8-10-12)20-19(27)30-2/h3-10,22,24H,1-2H3,(H ,20,27)(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HWIWBBBQTXZASV-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 { 19, 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 "446.08962010" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18N4O7S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)NC(=O )OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)NC(=O )OC)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 { 163, 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 "446.08962010" } }, count { heavy-atom 31, 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 } } }