PC-Compounds ::= { { id { id cid 56588885 }, 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 }, element { 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37 }, aid2 { 14, 23, 36, 20, 23, 11, 14, 17, 10, 13, 20, 8, 10, 12, 9, 14, 11, 16, 15, 38, 39, 13, 18, 19, 16, 23, 40, 24, 41, 42, 21, 43, 22, 44, 25, 22, 26, 45, 27, 28, 29, 30, 46, 47, 48, 31, 49, 32, 50, 34, 51, 35, 52, 33, 53, 33, 54, 55, 37, 56, 37, 57, 58, 59, 60, 61 }, order { double, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 5273, 10, -3 }, { 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 }, { 85938, 10, -4 }, { 55836, 10, -4 }, { 82619, 10, -4 }, { 73958, 10, -4 }, { 4, 10, 0 }, { 69843, 10, -4 }, { 90303, 10, -4 }, { 99774, 10, -4 }, { 7399, 10, -3 }, { 84289, 10, -4 }, { 87619, 10, -4 }, { 35, 10, -1 }, { 106452, 10, -4 }, { 68088, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { 116238, 10, -4 }, { 103346, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 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 }, { 86837, 10, -4 }, { 63083, 10, -4 }, { 64428, 10, -4 }, { 73093, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 118164, 10, -4 }, { 97279, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 128983, 10, -4 }, { 108098, 10, -4 }, { 92988, 10, -4 }, { 90719, 10, -4 }, { 82249, 10, -4 }, { 12395, 10, -3 } }, y { { -1026, 10, -3 }, { 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 }, { -13456, 10, -4 }, { -755, 10, -4 }, { 12293, 10, -4 }, { 17293, 10, -4 }, { 7293, 10, -4 }, { -20713, 10, -4 }, { -22846, 10, -4 }, { -2316, 10, -4 }, { -30201, 10, -4 }, { -31274, 10, -4 }, { 20953, 10, -4 }, { 15953, 10, -4 }, { -9759, 10, -4 }, { -38274, 10, -4 }, { 15953, 10, -4 }, { 24613, 10, -4 }, { -7697, 10, -4 }, { -19264, 10, -4 }, { 24613, 10, -4 }, { 33274, 10, -4 }, { 33274, 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 }, { -36926, 10, -4 }, { -34614, 10, -4 }, { -43279, 10, -4 }, { -41933, 10, -4 }, { 10584, 10, -4 }, { 24613, 10, -4 }, { -1803, 10, -4 }, { -20543, 10, -4 }, { 24613, 10, -4 }, { 38643, 10, -4 }, { 38643, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 7, 8, 9, 10, 12, 12, 13, 15, 18, 19, 21, 24, 24, 25, 25, 27, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 10, 13, 8, 10, 12, 9, 16, 15, 13, 18, 19, 16, 21, 22, 22, 27, 28, 29, 30, 31, 32, 34, 35, 33, 33, 37, 37 } } } } } }, 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 { 878, 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 4 }, { 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 5 }, { 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 '00000371E07B3800000000000000000000000000000162C000003060 C180000000005801FC00001E00000000000C08C19E0632C8F30C1400A80325F25C008280202502 20089821386CD80826FAC0B59984318866C601C8E9C79CD9F29EC8000240001200009000048000 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-benzyl-9-methyl-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-benzoyl-9-methyl-1-oxo-2-(phenylmethyl)-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-benzyl-9-methyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxy late" }, { 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-benzyl-9-methyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate" }, { 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-methyl-1-oxidanylidene-6-(phenylcarbonyl)-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 "6-benzoyl-2-benzyl-1-keto-9-methyl-3H-pyrrolo[3,4-c]carbaz ole-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/C31H24N2O4/c1-19-13-14-25-23(15-19)27-26-22(18-32 (30(26)35)17-20-9-5-3-6-10-20)16-24(31(36)37-2)28(27)33(25)29(34)21-11-7-4-8-1 2-21/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 "JQVMHMQSRICOJU-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 { 56, 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 "488.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CC=C5)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 "CC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CC=C5)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 { 686, 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 "488.17360725" } }, 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 } } }