PC-Compounds ::= { { id { id cid 56588853 }, 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 }, element { f, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34 }, aid2 { 25, 15, 23, 30, 24, 33, 22, 24, 13, 15, 19, 12, 16, 22, 10, 12, 14, 11, 15, 13, 18, 17, 35, 36, 16, 20, 21, 18, 24, 37, 23, 38, 39, 25, 40, 26, 41, 27, 42, 43, 26, 44, 28, 29, 31, 45, 32, 46, 47, 48, 49, 34, 50, 34, 51, 52, 53, 54, 55 }, order { single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 68088, 10, -4 }, { 5273, 10, -3 }, { 25, 10, -1 }, { 82619, 10, -4 }, { 107217, 10, -4 }, { 97619, 10, -4 }, { 5, 10, 0 }, { 89989, 10, -4 }, { 73958, 10, -4 }, { 65298, 10, -4 }, { 65298, 10, -4 }, { 82619, 10, -4 }, { 55836, 10, -4 }, { 76051, 10, -4 }, { 55836, 10, -4 }, { 85938, 10, -4 }, { 82619, 10, -4 }, { 73958, 10, -4 }, { 4, 10, 0 }, { 69843, 10, -4 }, { 90303, 10, -4 }, { 99774, 10, -4 }, { 35, 10, -1 }, { 87619, 10, -4 }, { 7399, 10, -3 }, { 84289, 10, -4 }, { 106452, 10, -4 }, { 116238, 10, -4 }, { 103346, 10, -4 }, { 2, 10, 0 }, { 122916, 10, -4 }, { 110024, 10, -4 }, { 87619, 10, -4 }, { 119809, 10, -4 }, { 58346, 10, -4 }, { 50462, 10, -4 }, { 73958, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 63684, 10, -4 }, { 96476, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 86837, 10, -4 }, { 118164, 10, -4 }, { 97279, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 128983, 10, -4 }, { 108098, 10, -4 }, { 92988, 10, -4 }, { 90719, 10, -4 }, { 82249, 10, -4 }, { 12395, 10, -3 } }, y { { -38274, 10, -4 }, { -1026, 10, -3 }, { 15953, 10, -4 }, { 29613, 10, -4 }, { 4363, 10, -4 }, { 20953, 10, -4 }, { 7293, 10, -4 }, { -4378, 10, -4 }, { -2707, 10, -4 }, { 2293, 10, -4 }, { 12293, 10, -4 }, { 2293, 10, -4 }, { 1534, 10, -3 }, { -12425, 10, -4 }, { -755, 10, -4 }, { -13456, 10, -4 }, { 12293, 10, -4 }, { 17293, 10, -4 }, { 7293, 10, -4 }, { -20713, 10, -4 }, { -22846, 10, -4 }, { -2316, 10, -4 }, { 15953, 10, -4 }, { 20953, 10, -4 }, { -30201, 10, -4 }, { -31274, 10, -4 }, { -9759, 10, -4 }, { -7697, 10, -4 }, { -19264, 10, -4 }, { 24613, 10, -4 }, { -1514, 10, -3 }, { -26707, 10, -4 }, { 38274, 10, -4 }, { -24645, 10, -4 }, { 21009, 10, -4 }, { 18432, 10, -4 }, { 23493, 10, -4 }, { 5172, 10, -4 }, { 1187, 10, -4 }, { -19999, 10, -4 }, { -23417, 10, -4 }, { 18074, 10, -4 }, { 22059, 10, -4 }, { -36926, 10, -4 }, { -1803, 10, -4 }, { -20543, 10, -4 }, { 27713, 10, -4 }, { 29983, 10, -4 }, { 21513, 10, -4 }, { -13861, 10, -4 }, { -326, 10, -2 }, { 35174, 10, -4 }, { 43643, 10, -4 }, { 41374, 10, -4 }, { -2926, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 9, 10, 11, 12, 14, 14, 16, 17, 20, 21, 25, 27, 27, 28, 29, 31, 32 }, aid2 { 12, 16, 10, 12, 14, 11, 18, 17, 16, 20, 21, 18, 25, 26, 26, 28, 29, 31, 32, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 802, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07B3900000000000000000000000000000162C000003060 C000000000005801FC00001F00000000000C08E19E0E32C8F30C1400A80325F25C008280202502 20089821386CD80A26FAC0B59985318866C601D8E9C79CD9F29EC8000240001200009000048000 240000000000000000'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 6-benzoyl-9-fluoro-2-(2-methoxyethyl)-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carb oxylate" }, { 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 "6-benzoyl-9-fluoro-2-(2-methoxyethyl)-1-oxo-3H-pyrrolo[3,4 -c]carbazole-5-carboxylic 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 6-benzoyl-9-fluoro-2-(2-methoxyethyl)-1-oxo-3H-pyrrolo[3,4-c]carbazole -5-carboxylate" }, { 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 6-benzoyl-9-fluoro-2-(2-methoxyethyl)-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carb oxylate" }, { 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 9-fluoranyl-2-(2-methoxyethyl)-1-oxidanylidene-6-(phenylcarbonyl)-3H-pyrrolo[ 3,4-c]carbazole-5-carboxylate" }, { 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 "6-benzoyl-9-fluoro-1-keto-2-(2-methoxyethyl)-3H-pyrrolo[3, 4-c]carbazole-5-carboxylic 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/C26H21FN2O5/c1-33-11-10-28-14-16-12-19(26(32)34-2 )23-22(21(16)25(28)31)18-13-17(27)8-9-20(18)29(23)24(30)15-6-4-3-5-7-15/h3-9,1 2-13H,10-11,14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QJIIKPRCPOBMJQ-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 { 37, 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 "460.14344994" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H21FN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1CC2=CC(=C3C(=C2C1=O)C4=C(N3C(=O)C5=CC=CC=C5)C=CC(=C4 )F)C(=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 "COCCN1CC2=CC(=C3C(=C2C1=O)C4=C(N3C(=O)C5=CC=CC=C5)C=CC(=C4 )F)C(=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 { 778, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.14344994" } }, 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 } } }