PC-Compounds ::= { { id { id cid 16191988 }, 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, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 15, 26, 7, 11, 15, 8, 13, 39, 18, 26, 50, 14, 30, 8, 14, 34, 9, 10, 12, 11, 35, 36, 37, 38, 13, 24, 25, 27, 22, 17, 18, 23, 19, 40, 41, 20, 21, 42, 43, 21, 44, 45, 46, 47, 23, 26, 48, 28, 49, 29, 51, 31, 52, 29, 53, 54, 32, 33, 32, 55, 56, 57, 58, 59 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 14, below 34, 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 }, conformers { { x { { 83374, 10, -4 }, { 74214, 10, -4 }, { 70547, 10, -4 }, { 45274, 10, -4 }, { 90707, 10, -4 }, { 76255, 10, -4 }, { 63518, 10, -4 }, { 53364, 10, -4 }, { 50274, 10, -4 }, { 57123, 10, -4 }, { 67328, 10, -4 }, { 40274, 10, -4 }, { 37183, 10, -4 }, { 66498, 10, -4 }, { 80321, 10, -4 }, { 103534, 10, -4 }, { 113679, 10, -4 }, { 10048, 10, -3 }, { 120738, 10, -4 }, { 10736, 10, -3 }, { 117557, 10, -4 }, { 8704, 10, -3 }, { 96814, 10, -4 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 83987, 10, -4 }, { 59721, 10, -4 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 79235, 10, -4 }, { 62701, 10, -4 }, { 72458, 10, -4 }, { 88991, 10, -4 }, { 6957, 10, -3 }, { 51824, 10, -4 }, { 59387, 10, -4 }, { 67513, 10, -4 }, { 73466, 10, -4 }, { 45274, 10, -4 }, { 11889, 10, -3 }, { 111261, 10, -4 }, { 126231, 10, -4 }, { 124511, 10, -4 }, { 102073, 10, -4 }, { 109646, 10, -4 }, { 117766, 10, -4 }, { 123698, 10, -4 }, { 98707, 10, -4 }, { 35408, 10, -4 }, { 88814, 10, -4 }, { 25182, 10, -4 }, { 53672, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 }, { 58499, 10, -4 }, { 74305, 10, -4 }, { 9035, 10, -3 }, { 95041, 10, -4 }, { 87632, 10, -4 } }, y { { 7538, 10, -4 }, { -2103, 10, -3 }, { -4102, 10, -4 }, { 7141, 10, -4 }, { -26318, 10, -4 }, { 15323, 10, -4 }, { 3585, 10, -4 }, { 1263, 10, -4 }, { -8248, 10, -4 }, { -16095, 10, -4 }, { -14008, 10, -4 }, { -8248, 10, -4 }, { 1263, 10, -4 }, { 13131, 10, -4 }, { -1985, 10, -4 }, { -14679, 10, -4 }, { -12318, 10, -4 }, { -24202, 10, -4 }, { -19977, 10, -4 }, { -32022, 10, -4 }, { -29896, 10, -4 }, { -939, 10, -3 }, { -7274, 10, -4 }, { -16095, 10, -4 }, { 3585, 10, -4 }, { -18913, 10, -4 }, { 20484, 10, -4 }, { -14008, 10, -4 }, { -4102, 10, -4 }, { 24869, 10, -4 }, { 3003, 10, -3 }, { 32222, 10, -4 }, { 27061, 10, -4 }, { 4933, 10, -4 }, { -19313, 10, -4 }, { -21867, 10, -4 }, { -20205, 10, -4 }, { -14887, 10, -4 }, { 13341, 10, -4 }, { -8958, 10, -4 }, { -6609, 10, -4 }, { -22853, 10, -4 }, { -15058, 10, -4 }, { -35261, 10, -4 }, { -37786, 10, -4 }, { -36093, 10, -4 }, { -30751, 10, -4 }, { -137, 10, -3 }, { -21969, 10, -4 }, { -32222, 10, -4 }, { 9504, 10, -4 }, { 19125, 10, -4 }, { -18632, 10, -4 }, { -2789, 10, -4 }, { 34589, 10, -4 }, { 38141, 10, -4 }, { 21012, 10, -4 }, { 2842, 10, -3 }, { 3311, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 8, 9, 12, 12, 13, 14, 16, 16, 22, 22, 24, 25, 27, 28, 30, 31 }, aid2 { 8, 13, 18, 26, 14, 30, 14, 9, 12, 13, 24, 25, 27, 18, 23, 23, 26, 28, 29, 31, 29, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 879, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001600000003C58 8102000000005881FC00001E00100000000C28C19E0432C0F3C99000A803257254008280202102 200899213864D80860EAC8D191942008609600C8C9871080C00E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-(6-methyl-2-pyridyl)-1,3,4,9-tetrahydropyrido[3,4-b]i ndole-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4- b]indol-2-yl]-oxomethyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-(6-methylpyridin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b ]indole-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-(6-methylpyridin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b ]indole-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[1-(6-methylpyridin-2-yl)-1,3,4,9-tetrahydropyrido[3,4- b]indol-2-yl]carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-(6-methyl-2-pyridyl)-1,3,4,9-tetrahydro-beta-carbolin e-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H26N4O2/c1-16-7-6-12-23(28-16)25-24-19(18-9-3- 5-11-22(18)29-24)13-14-31(25)27(33)20-15-17-8-2-4-10-21(17)30-26(20)32/h3,5-7, 9,11-12,15,25,29H,2,4,8,10,13-14H2,1H3,(H,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GEQSTNCVOFMQPN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC(=CC=C1)C2C3=C(CCN2C(=O)C4=CC5=C(CCCC5)NC4=O)C6=CC=C C=C6N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC(=CC=C1)C2C3=C(CCN2C(=O)C4=CC5=C(CCCC5)NC4=O)C6=CC=C C=C6N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 781, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.20557608" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }