PC-Compounds ::= { { id { id cid 56588861 }, 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 }, element { 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, 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, 2, 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, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37 }, aid2 { 16, 23, 35, 24, 36, 26, 32, 22, 24, 13, 16, 19, 12, 15, 22, 10, 12, 14, 11, 16, 13, 18, 17, 38, 39, 15, 20, 21, 18, 24, 40, 26, 41, 42, 23, 43, 25, 44, 27, 25, 45, 28, 29, 30, 31, 46, 33, 47, 34, 48, 32, 49, 50, 37, 51, 37, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, 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, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 49754, 10, -4 }, { 65112, 10, -4 }, { 79643, 10, -4 }, { 22079, 10, -4 }, { 104241, 10, -4 }, { 94643, 10, -4 }, { 47024, 10, -4 }, { 87013, 10, -4 }, { 70983, 10, -4 }, { 62323, 10, -4 }, { 62323, 10, -4 }, { 79643, 10, -4 }, { 5286, 10, -3 }, { 73075, 10, -4 }, { 82962, 10, -4 }, { 5286, 10, -3 }, { 79643, 10, -4 }, { 70983, 10, -4 }, { 37024, 10, -4 }, { 66867, 10, -4 }, { 87327, 10, -4 }, { 96798, 10, -4 }, { 71014, 10, -4 }, { 84643, 10, -4 }, { 81313, 10, -4 }, { 32024, 10, -4 }, { 103477, 10, -4 }, { 36092, 10, -4 }, { 10037, 10, -3 }, { 113262, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 107049, 10, -4 }, { 11994, 10, -3 }, { 69152, 10, -4 }, { 84643, 10, -4 }, { 116834, 10, -4 }, { 55371, 10, -4 }, { 47487, 10, -4 }, { 70983, 10, -4 }, { 31198, 10, -4 }, { 38101, 10, -4 }, { 60709, 10, -4 }, { 93501, 10, -4 }, { 83861, 10, -4 }, { 42156, 10, -4 }, { 94303, 10, -4 }, { 115188, 10, -4 }, { 29308, 10, -4 }, { 14336, 10, -4 }, { 105122, 10, -4 }, { 126007, 10, -4 }, { 63481, 10, -4 }, { 71657, 10, -4 }, { 74824, 10, -4 }, { 90012, 10, -4 }, { 87743, 10, -4 }, { 79274, 10, -4 }, { 120974, 10, -4 } }, y { { -5686, 10, -4 }, { -337, 10, -2 }, { 34187, 10, -4 }, { 21572, 10, -4 }, { 8936, 10, -4 }, { 25527, 10, -4 }, { 11867, 10, -4 }, { 196, 10, -4 }, { 1867, 10, -4 }, { 6867, 10, -4 }, { 16867, 10, -4 }, { 6867, 10, -4 }, { 19914, 10, -4 }, { -7852, 10, -4 }, { -8882, 10, -4 }, { 3819, 10, -4 }, { 16867, 10, -4 }, { 21867, 10, -4 }, { 11867, 10, -4 }, { -16139, 10, -4 }, { -18272, 10, -4 }, { 2258, 10, -4 }, { -25627, 10, -4 }, { 25527, 10, -4 }, { -26701, 10, -4 }, { 20527, 10, -4 }, { -5185, 10, -4 }, { 29662, 10, -4 }, { -1469, 10, -3 }, { -3123, 10, -4 }, { 36354, 10, -4 }, { 31354, 10, -4 }, { -22133, 10, -4 }, { -10566, 10, -4 }, { -42847, 10, -4 }, { 42847, 10, -4 }, { -20071, 10, -4 }, { 25583, 10, -4 }, { 23006, 10, -4 }, { 28067, 10, -4 }, { 9746, 10, -4 }, { 5761, 10, -4 }, { -15425, 10, -4 }, { -18843, 10, -4 }, { -32353, 10, -4 }, { 30951, 10, -4 }, { -15969, 10, -4 }, { 277, 10, -3 }, { 4252, 10, -3 }, { 33875, 10, -4 }, { -28026, 10, -4 }, { -9287, 10, -4 }, { -45352, 10, -4 }, { -48519, 10, -4 }, { -40342, 10, -4 }, { 39747, 10, -4 }, { 48217, 10, -4 }, { 45947, 10, -4 }, { -24686, 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 }, aid1 { 4, 4, 8, 8, 9, 9, 9, 10, 11, 12, 14, 14, 15, 17, 20, 21, 23, 26, 27, 27, 28, 29, 30, 31, 33, 34 }, aid2 { 26, 32, 12, 15, 10, 12, 14, 11, 18, 17, 15, 20, 21, 18, 23, 25, 25, 28, 29, 30, 31, 33, 34, 32, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 89, 10, 1 } }, { 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 '00000371E07B3800000000000000000000000000000162C480003060 C000000000005801FE00001E00000000000C0CE19E0632CEF30C1440A803ADF2DC008288202522 20089821BE6CD80E26FAC4B5BB8739A8E6C611D8E9C7BCD9F39EC8400340001200009080068000 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-2-(2-furylmethyl)-9-methoxy-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-2-(2-furanylmethyl)-9-methoxy-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-2-(furan-2-ylmethyl)-9-methoxy-1-oxo-3H-pyrrolo[3,4-c]carbaz ole-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-2-(furan-2-ylmethyl)-9-methoxy-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-c arboxylate" }, { 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)-9-methoxy-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-2-(2-furfuryl)-1-keto-9-methoxy-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/C29H22N2O6/c1-35-19-10-11-23-21(14-19)25-24-18(15 -30(28(24)33)16-20-9-6-12-37-20)13-22(29(34)36-2)26(25)31(23)27(32)17-7-4-3-5- 8-17/h3-14H,15-16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XXUKARHTFYTICH-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 { 43, 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 "494.14778643" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H22N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "494.5" }, { 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)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CO5)C(=O) OC)C(=O)C6=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 "COC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CO5)C(=O) OC)C(=O)C6=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 { 91, 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 "494.14778643" } }, count { heavy-atom 37, 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 } } }