PC-Compounds ::= { { id { id cid 60193818 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 19, 21, 63, 27, 31, 34, 9, 13, 19, 15, 16, 27, 14, 20, 47, 9, 10, 11, 12, 35, 36, 14, 17, 15, 37, 38, 16, 39, 40, 14, 21, 41, 42, 43, 44, 45, 20, 26, 19, 22, 23, 46, 28, 48, 49, 24, 50, 51, 25, 52, 53, 25, 54, 55, 56, 57, 30, 58, 29, 31, 59, 32, 60, 61, 31, 62, 33, 64, 65, 66, 67, 68, 69, 70, 71 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 21, bottom 14, below 41, parity counterclockwise, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 89946, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 98606, 10, -4 }, { 89946, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 99652, 10, -4 }, { 107742, 10, -4 }, { 109433, 10, -4 }, { 114433, 10, -4 }, { 5043, 10, -3 }, { 72626, 10, -4 }, { 38353, 10, -4 }, { 81286, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 2, 10, 0 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 77995, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 98931, 10, -4 }, { 52577, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 93452, 10, -4 }, { 99004, 10, -4 }, { 112758, 10, -4 }, { 104642, 10, -4 }, { 107517, 10, -4 }, { 115097, 10, -4 }, { 119449, 10, -4 }, { 118582, 10, -4 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 7518, 10, -3 }, { 79166, 10, -4 }, { 86846, 10, -4 }, { 95316, 10, -4 }, { 93046, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 344, 10, -2 }, { 394, 10, -2 }, { -306, 10, -2 }, { 3064, 10, -4 }, { 194, 10, -2 }, { -156, 10, -2 }, { 22447, 10, -4 }, { 44, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 244, 10, -2 }, { 194, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 6353, 10, -4 }, { 194, 10, -2 }, { 244, 10, -2 }, { 144, 10, -2 }, { 344, 10, -2 }, { 9455, 10, -4 }, { 23467, 10, -4 }, { 7376, 10, -4 }, { 16036, 10, -4 }, { -3167, 10, -4 }, { -256, 10, -2 }, { 13486, 10, -4 }, { -306, 10, -2 }, { -432, 10, -3 }, { 4062, 10, -4 }, { -406, 10, -2 }, { -456, 10, -2 }, { -6052, 10, -4 }, { 3574, 10, -4 }, { 10477, 10, -4 }, { 5226, 10, -4 }, { -1677, 10, -4 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { 275, 10, -2 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { -16426, 10, -4 }, { -9523, 10, -4 }, { 25591, 10, -4 }, { 2834, 10, -3 }, { 33323, 10, -4 }, { 40226, 10, -4 }, { 9455, 10, -4 }, { 3289, 10, -4 }, { 27112, 10, -4 }, { 28837, 10, -4 }, { 1479, 10, -4 }, { 4854, 10, -4 }, { 12392, 10, -4 }, { 20643, 10, -4 }, { -8144, 10, -4 }, { 18546, 10, -4 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { -9991, 10, -4 }, { 456, 10, -2 }, { -39523, 10, -4 }, { -46426, 10, -4 }, { -50969, 10, -4 }, { -487, 10, -2 }, { -40231, 10, -4 }, { -3504, 10, -4 }, { -11704, 10, -4 }, { -86, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 13, 17, 17, 20, 26, 28, 30 }, aid2 { 14, 20, 14, 17, 21, 20, 26, 28, 30, 31, 31 } } } } } }, 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 { 746, 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 2 }, { 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 '00000371F07B38000000000000000000000000000001E20000003C58 8000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122 200899213E6C980E76F2C4B19B94702866D619D8E80798D8F30FA0000002000200004000000400 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-[(1R)-2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-metho xy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one" }, { 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-[(1R)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-met hoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone" }, { 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-[(1R)-2-(cyclopentanecarbonyl)-1-(hydroxymethyl)- 7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine] -1'-yl]butan-1-one" }, { 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-[(1R)-2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-metho xyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one" }, { 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-[(1R)-2-cyclopentylcarbonyl-1-(hydroxymethyl)-7-methoxy- spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one" }, { 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-[(1R)-2-(cyclopentanecarbonyl)-7-methoxy-1-methylol-spir o[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]butan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H37N3O4/c1-3-6-23(32)29-13-11-27(12-14-29)17-3 0(26(33)18-7-4-5-8-18)22(16-31)25-24(27)20-10-9-19(34-2)15-21(20)28-25/h9-10,1 5,18,22,28,31H,3-8,11-14,16-17H2,1-2H3/t22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LRWQGMFHTQRSNA-QFIPXVFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "467.27840667" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C 5CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C( =O)C5CCCC5" }, { 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 { 859, 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 "467.27840667" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }