PC-Compounds ::= { { id { id cid 650437 }, 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, 50, 51, 52, 53, 54, 55, 56 }, element { s, o, o, o, o, o, o, o, n, n, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 2, 3, 9, 14, 17, 32, 18, 26, 33, 30, 34, 30, 11, 12, 18, 19, 40, 13, 35, 36, 17, 37, 38, 15, 18, 20, 21, 16, 39, 19, 22, 24, 23, 25, 30, 27, 41, 26, 42, 28, 43, 31, 44, 29, 45, 28, 29, 46, 47, 48, 32, 49, 50, 51, 52, 53, 54, 55, 56 }, order { double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 89962, 10, -4 }, { 84962, 10, -4 }, { 94962, 10, -4 }, { 64551, 10, -4 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 80731, 10, -4 }, { 115942, 10, -4 }, { 3732, 10, -3 }, { 107282, 10, -4 }, { 3732, 10, -3 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 77641, 10, -4 }, { 67641, 10, -4 }, { 2, 10, 0 }, { 115942, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 93252, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 86628, 10, -4 }, { 121312, 10, -4 }, { 107282, 10, -4 }, { 31963, 10, -4 }, { 121312, 10, -4 }, { 81285, 10, -4 }, { 63997, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 109742, 10, -4 }, { 115942, 10, -4 }, { 122142, 10, -4 } }, y { { 7906, 10, -4 }, { 16566, 10, -4 }, { -754, 10, -4 }, { 23784, 10, -4 }, { -27094, 10, -4 }, { -6853, 10, -4 }, { -7094, 10, -4 }, { -7094, 10, -4 }, { 2906, 10, -4 }, { -27094, 10, -4 }, { -7094, 10, -4 }, { 7906, 10, -4 }, { -12094, 10, -4 }, { 12906, 10, -4 }, { -7094, 10, -4 }, { -12094, 10, -4 }, { 17906, 10, -4 }, { -22094, 10, -4 }, { -22094, 10, -4 }, { 7906, 10, -4 }, { 22906, 10, -4 }, { -6748, 10, -4 }, { -27441, 10, -4 }, { 23784, 10, -4 }, { 12906, 10, -4 }, { -11886, 10, -4 }, { 27906, 10, -4 }, { -22302, 10, -4 }, { 22906, 10, -4 }, { -2094, 10, -4 }, { 33294, 10, -4 }, { 33294, 10, -4 }, { -11819, 10, -4 }, { -17094, 10, -4 }, { -1292, 10, -3 }, { -6018, 10, -4 }, { 8982, 10, -4 }, { 208, 10, -3 }, { -894, 10, -4 }, { -33294, 10, -4 }, { 26006, 10, -4 }, { -548, 10, -4 }, { -3364, 10, -3 }, { 21868, 10, -4 }, { 9806, 10, -4 }, { 34106, 10, -4 }, { -25423, 10, -4 }, { 26006, 10, -4 }, { 3831, 10, -3 }, { 3831, 10, -3 }, { -6438, 10, -4 }, { -14899, 10, -4 }, { -17201, 10, -4 }, { -17094, 10, -4 }, { -23294, 10, -4 }, { -17094, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 10, 13, 13, 14, 14, 15, 16, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 31 }, aid2 { 17, 32, 18, 19, 15, 18, 20, 21, 16, 19, 22, 24, 23, 25, 27, 26, 28, 31, 29, 28, 29, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 884, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 9 }, { 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001200000003060 8000000000000081D000001E04104000000C0CE1D80632CF82C004428802ADD2D870C208102522 000888198E6CC80E263AC4F5BB873928E4D411D8E987B8D9328E00400100000600000080020000 0C0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[2-furylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-furanylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)meth yl]sulfamoyl]benzoic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[furan-2-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoy l]benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[furan-2-ylmethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzo ate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[furan-2-ylmethyl-[(6-methoxy-2-oxidanylidene-1H-quinolin-3-yl)methyl]sulfa moyl]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-furfuryl-[(2-keto-6-methoxy-1H-quinolin-3-yl)methyl]s ulfamoyl]benzoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H22N2O7S/c1-31-18-9-10-21-16(13-18)12-17(23(27 )25-21)14-26(15-19-6-5-11-33-19)34(29,30)22-8-4-3-7-20(22)24(28)32-2/h3-13H,14 -15H2,1-2H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ONSMJHPITPCBTI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.11477222" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H22N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CO3)S(=O)(=O)C4=CC=C C=C4C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CO3)S(=O)(=O)C4=CC=C C=C4C(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.11477222" } }, count { heavy-atom 34, 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 } } }