PC-Compounds ::= { { id { id cid 56588879 }, 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, 57, 58, 59, 60, 61, 62 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 38 }, aid2 { 3, 4, 7, 22, 17, 23, 38, 23, 11, 15, 14, 17, 19, 10, 11, 13, 12, 17, 16, 14, 18, 15, 20, 39, 40, 21, 18, 23, 41, 26, 42, 43, 24, 44, 25, 45, 27, 28, 25, 46, 47, 29, 30, 31, 48, 32, 49, 34, 50, 35, 51, 33, 36, 33, 52, 53, 37, 54, 37, 55, 56, 57, 58, 59, 60, 61, 62 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 99889, 10, -4 }, { 5273, 10, -3 }, { 9848, 10, -3 }, { 101298, 10, -4 }, { 85626, 10, -4 }, { 98895, 10, -4 }, { 89989, 10, -4 }, { 5, 10, 0 }, { 73958, 10, -4 }, { 65298, 10, -4 }, { 82619, 10, -4 }, { 65298, 10, -4 }, { 76051, 10, -4 }, { 55836, 10, -4 }, { 85938, 10, -4 }, { 82619, 10, -4 }, { 55836, 10, -4 }, { 73958, 10, -4 }, { 4, 10, 0 }, { 69843, 10, -4 }, { 90303, 10, -4 }, { 109789, 10, -4 }, { 89047, 10, -4 }, { 7399, 10, -3 }, { 84289, 10, -4 }, { 35, 10, -1 }, { 113519, 10, -4 }, { 11596, 10, -3 }, { 4, 10, 0 }, { 25, 10, -1 }, { 12342, 10, -3 }, { 12586, 10, -3 }, { 12959, 10, -3 }, { 35, 10, -1 }, { 2, 10, 0 }, { 12715, 10, -3 }, { 25, 10, -1 }, { 92054, 10, -4 }, { 58346, 10, -4 }, { 50462, 10, -4 }, { 73958, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 63684, 10, -4 }, { 96476, 10, -4 }, { 7033, 10, -3 }, { 86837, 10, -4 }, { 109694, 10, -4 }, { 113647, 10, -4 }, { 462, 10, -2 }, { 219, 10, -2 }, { 129686, 10, -4 }, { 135728, 10, -4 }, { 381, 10, -2 }, { 138, 10, -2 }, { 121397, 10, -4 }, { 129462, 10, -4 }, { 132902, 10, -4 }, { 219, 10, -2 }, { 96804, 10, -4 }, { 9604, 10, -3 }, { 87305, 10, -4 } }, y { { -8655, 10, -4 }, { -13128, 10, -4 }, { -18555, 10, -4 }, { 1245, 10, -4 }, { 26482, 10, -4 }, { 15349, 10, -4 }, { -7246, 10, -4 }, { 4425, 10, -4 }, { -5575, 10, -4 }, { -575, 10, -4 }, { -575, 10, -4 }, { 9425, 10, -4 }, { -15293, 10, -4 }, { 12472, 10, -4 }, { -16324, 10, -4 }, { 9425, 10, -4 }, { -3623, 10, -4 }, { 14425, 10, -4 }, { 4425, 10, -4 }, { -23581, 10, -4 }, { -25714, 10, -4 }, { -10064, 10, -4 }, { 17085, 10, -4 }, { -33069, 10, -4 }, { -34142, 10, -4 }, { 13085, 10, -4 }, { -19342, 10, -4 }, { -2194, 10, -4 }, { 21745, 10, -4 }, { 13085, 10, -4 }, { -20751, 10, -4 }, { -3603, 10, -4 }, { -12882, 10, -4 }, { 30406, 10, -4 }, { 21745, 10, -4 }, { -30029, 10, -4 }, { 30406, 10, -4 }, { 34142, 10, -4 }, { 18141, 10, -4 }, { 15564, 10, -4 }, { 20625, 10, -4 }, { 2304, 10, -4 }, { -1681, 10, -4 }, { -22867, 10, -4 }, { -26285, 10, -4 }, { -38074, 10, -4 }, { -39795, 10, -4 }, { -24221, 10, -4 }, { 3558, 10, -4 }, { 21745, 10, -4 }, { 7716, 10, -4 }, { 1276, 10, -4 }, { -13755, 10, -4 }, { 35775, 10, -4 }, { 21745, 10, -4 }, { -32342, 10, -4 }, { -35782, 10, -4 }, { -27717, 10, -4 }, { 35775, 10, -4 }, { 30157, 10, -4 }, { 38892, 10, -4 }, { 38128, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 9, 10, 11, 12, 13, 13, 15, 16, 20, 21, 22, 22, 24, 26, 26, 27, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 11, 15, 10, 11, 13, 12, 16, 18, 15, 20, 21, 18, 24, 25, 27, 28, 25, 29, 30, 31, 32, 34, 35, 33, 33, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.01.05" }, 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 { 1, 10, 3 } }, { 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07B3800400000000000000000000000000162C000003060 C180000000005801FC00001E04004000000C08C1DE0632C9F3081402A80325F25C70C280302502 20089839386CD80826FAC0B59984318866C601C8E9C79CD9F29EC80002C0001200009000058000 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 2-benzyl-6-(m-tolylsulfonyl)-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate" }, { 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-(3-methylphenyl)sulfonyl-1-oxo-2-(phenylmethyl)-3H-pyrro lo[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 2-benzyl-6-(3-methylphenyl)sulfonyl-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 2-benzyl-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carbox ylate" }, { 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 6-(3-methylphenyl)sulfonyl-1-oxidanylidene-2-(phenylmethyl)-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 "2-benzyl-1-keto-6-(m-tolylsulfonyl)-3H-pyrrolo[3,4-c]carba zole-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/C30H24N2O5S/c1-19-9-8-12-22(15-19)38(35,36)32-25- 14-7-6-13-23(25)27-26-21(16-24(28(27)32)30(34)37-2)18-31(29(26)33)17-20-10-4-3 -5-11-20/h3-16H,17-18H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RINUHVZVXOWDSE-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 { 53, 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 "524.14059304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H24N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "524.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)S(=O)(=O)N2C3=CC=CC=C3C4=C5C(=CC(=C42)C(=O)O C)CN(C5=O)CC6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)S(=O)(=O)N2C3=CC=CC=C3C4=C5C(=CC(=C42)C(=O)O C)CN(C5=O)CC6=CC=CC=C6" }, { 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 { 941, 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 "524.14059304" } }, count { heavy-atom 38, 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 } } }