PC-Compounds ::= { { id { id cid 66501647 }, 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 { o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 17, 19, 32, 35, 7, 9, 10, 12, 18, 46, 17, 19, 24, 12, 15, 36, 9, 11, 16, 37, 38, 39, 13, 17, 40, 12, 14, 19, 41, 42, 18, 20, 43, 44, 45, 22, 23, 21, 25, 47, 26, 48, 27, 49, 28, 50, 30, 31, 26, 51, 52, 29, 53, 29, 54, 55, 32, 56, 33, 57, 34, 34, 58, 59, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 12, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 16, below 37, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 13, bottom 17, below 40, parity any, type tetrahedral } }, 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 { { 86771, 10, -4 }, { 100964, 10, -4 }, { 116888, 10, -4 }, { 70547, 10, -4 }, { 45274, 10, -4 }, { 96419, 10, -4 }, { 63518, 10, -4 }, { 57123, 10, -4 }, { 67328, 10, -4 }, { 80321, 10, -4 }, { 50274, 10, -4 }, { 53364, 10, -4 }, { 84353, 10, -4 }, { 40274, 10, -4 }, { 66498, 10, -4 }, { 53923, 10, -4 }, { 87778, 10, -4 }, { 37183, 10, -4 }, { 94302, 10, -4 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 44118, 10, -4 }, { 60528, 10, -4 }, { 10557, 10, -3 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 40919, 10, -4 }, { 57328, 10, -4 }, { 47524, 10, -4 }, { 106653, 10, -4 }, { 113637, 10, -4 }, { 115804, 10, -4 }, { 122788, 10, -4 }, { 123872, 10, -4 }, { 126039, 10, -4 }, { 6957, 10, -3 }, { 61227, 10, -4 }, { 67513, 10, -4 }, { 73466, 10, -4 }, { 78739, 10, -4 }, { 85618, 10, -4 }, { 78449, 10, -4 }, { 72416, 10, -4 }, { 68345, 10, -4 }, { 6058, 10, -3 }, { 45274, 10, -4 }, { 35408, 10, -4 }, { 25182, 10, -4 }, { 40023, 10, -4 }, { 66607, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 }, { 3484, 10, -3 }, { 61423, 10, -4 }, { 4554, 10, -3 }, { 101652, 10, -4 }, { 112965, 10, -4 }, { 12779, 10, -3 }, { 129546, 10, -4 }, { 123539, 10, -4 }, { 131713, 10, -4 }, { 128539, 10, -4 } }, y { { -3146, 10, -4 }, { 29067, 10, -4 }, { -1611, 10, -3 }, { 11349, 10, -4 }, { 22591, 10, -4 }, { 11837, 10, -4 }, { 19036, 10, -4 }, { -645, 10, -4 }, { 1443, 10, -4 }, { 13466, 10, -4 }, { 7203, 10, -4 }, { 16713, 10, -4 }, { 22617, 10, -4 }, { 7203, 10, -4 }, { 28582, 10, -4 }, { -10119, 10, -4 }, { 6803, 10, -4 }, { 16713, 10, -4 }, { 2161, 10, -3 }, { -645, 10, -4 }, { 19036, 10, -4 }, { -12085, 10, -4 }, { -17627, 10, -4 }, { 7804, 10, -4 }, { 1443, 10, -4 }, { 11349, 10, -4 }, { -21559, 10, -4 }, { -27101, 10, -4 }, { -29067, 10, -4 }, { -2137, 10, -4 }, { 13713, 10, -4 }, { -6169, 10, -4 }, { 9681, 10, -4 }, { -26, 10, -3 }, { -20142, 10, -4 }, { 20383, 10, -4 }, { -5292, 10, -4 }, { -4755, 10, -4 }, { 564, 10, -4 }, { 7471, 10, -4 }, { 28686, 10, -4 }, { 2451, 10, -3 }, { 26734, 10, -4 }, { 345, 10, -2 }, { 30429, 10, -4 }, { 28791, 10, -4 }, { -6519, 10, -4 }, { 24954, 10, -4 }, { -7429, 10, -4 }, { -16408, 10, -4 }, { -3181, 10, -4 }, { 12661, 10, -4 }, { -22778, 10, -4 }, { -31756, 10, -4 }, { -34941, 10, -4 }, { -58, 10, -2 }, { 19877, 10, -4 }, { 13345, 10, -4 }, { -276, 10, -3 }, { -25816, 10, -4 }, { -22642, 10, -4 }, { -14468, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 10, 11, 11, 14, 14, 16, 16, 18, 20, 21, 22, 23, 24, 24, 25, 27, 28, 30, 31, 32, 33 }, aid2 { 12, 18, 15, 16, 4, 12, 14, 18, 20, 22, 23, 21, 25, 26, 27, 28, 30, 31, 26, 29, 29, 32, 33, 34, 34 } } } } } }, 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 { 798, 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 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 4 }, { 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 '00000371E07B3000000000000000000000000000000162C000003C60 C100000000005801F400001E00100000000D2CC19E0632C6F3C99400A803257254008288202122 20089921BE6C980C66FAC4F1BB94302866D439C8E80795D0C30E80000002000200000000000400 040000000000000000'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 "1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydr opyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydr opyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydr opyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydr opyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydr opyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-(1-methyl-4-phenyl-1,3,4,9-tetrahydr o-beta-carbolin-2-yl)pyrrolidine-2,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H27N3O3/c1-18-28-27(22-13-6-7-14-24(22)30-28)2 3(19-9-4-3-5-10-19)17-31(18)25-16-26(33)32(29(25)34)20-11-8-12-21(15-20)35-2/h 3-15,18,23,25,30H,16-17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GDHWLACJRYKYQC-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 { 44, 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 "465.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C2=C(C(CN1C3CC(=O)N(C3=O)C4=CC(=CC=C4)OC)C5=CC=CC=C5)C6 =CC=CC=C6N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C2=C(C(CN1C3CC(=O)N(C3=O)C4=CC(=CC=C4)OC)C5=CC=CC=C5)C6 =CC=CC=C6N2" }, { 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 { 656, 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 "465.20524173" } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }