PC-Compounds ::= { { id { id cid 60185087 }, 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, 72, 73, 74, 75, 76, 77, 78, 79 }, element { o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 26, 68, 27, 32, 37, 35, 36, 14, 15, 18, 12, 17, 27, 16, 23, 56, 29, 33, 34, 10, 11, 12, 13, 14, 38, 39, 15, 40, 41, 42, 43, 16, 20, 44, 45, 46, 47, 17, 26, 48, 19, 49, 50, 21, 22, 51, 23, 28, 24, 52, 53, 25, 54, 55, 30, 25, 57, 58, 59, 60, 61, 62, 29, 31, 63, 64, 65, 32, 66, 32, 67, 35, 69, 70, 36, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, order { single, single, double, single, single, single, single, single, 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, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 26, below 48, parity clockwise, 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, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 124587, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 107267, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 82331, 10, -4 }, { 90422, 10, -4 }, { 48667, 10, -4 }, { 92113, 10, -4 }, { 97113, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 98606, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 115927, 10, -4 }, { 107267, 10, -4 }, { 124587, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 77995, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 8161, 10, -3 }, { 76131, 10, -4 }, { 81683, 10, -4 }, { 95437, 10, -4 }, { 87322, 10, -4 }, { 52577, 10, -4 }, { 90197, 10, -4 }, { 97777, 10, -4 }, { 102129, 10, -4 }, { 101261, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 94621, 10, -4 }, { 102592, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 111942, 10, -4 }, { 119912, 10, -4 }, { 105146, 10, -4 }, { 101161, 10, -4 }, { 126708, 10, -4 }, { 130693, 10, -4 }, { 119912, 10, -4 }, { 111942, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 37912, 10, -4 }, { 32912, 10, -4 }, { 1576, 10, -4 }, { 32912, 10, -4 }, { -17088, 10, -4 }, { 17912, 10, -4 }, { 2096, 10, -3 }, { 22912, 10, -4 }, { 2912, 10, -4 }, { -2088, 10, -4 }, { -2088, 10, -4 }, { 7912, 10, -4 }, { 7912, 10, -4 }, { -12088, 10, -4 }, { -12088, 10, -4 }, { 17912, 10, -4 }, { 22912, 10, -4 }, { -27088, 10, -4 }, { -32088, 10, -4 }, { 4865, 10, -4 }, { -42033, 10, -4 }, { -2802, 10, -3 }, { 12912, 10, -4 }, { -44112, 10, -4 }, { -35452, 10, -4 }, { 32912, 10, -4 }, { 22912, 10, -4 }, { -4655, 10, -4 }, { 17912, 10, -4 }, { 11998, 10, -4 }, { -5808, 10, -4 }, { 2575, 10, -4 }, { 17912, 10, -4 }, { 32912, 10, -4 }, { 22912, 10, -4 }, { 37912, 10, -4 }, { -754, 10, -3 }, { -3164, 10, -4 }, { 3738, 10, -4 }, { 3738, 10, -4 }, { -3164, 10, -4 }, { 2086, 10, -4 }, { 8989, 10, -4 }, { -17914, 10, -4 }, { -11011, 10, -4 }, { -11011, 10, -4 }, { -17914, 10, -4 }, { 26012, 10, -4 }, { -26011, 10, -4 }, { -32914, 10, -4 }, { -25896, 10, -4 }, { -42033, 10, -4 }, { -48199, 10, -4 }, { -24376, 10, -4 }, { -22651, 10, -4 }, { 26853, 10, -4 }, { -50009, 10, -4 }, { -46634, 10, -4 }, { -39096, 10, -4 }, { -30844, 10, -4 }, { 31836, 10, -4 }, { 38738, 10, -4 }, { -9632, 10, -4 }, { 13163, 10, -4 }, { 13163, 10, -4 }, { 17058, 10, -4 }, { -11479, 10, -4 }, { 44112, 10, -4 }, { 13163, 10, -4 }, { 13163, 10, -4 }, { 38738, 10, -4 }, { 31836, 10, -4 }, { 17086, 10, -4 }, { 23989, 10, -4 }, { 42662, 10, -4 }, { 42662, 10, -4 }, { -4991, 10, -4 }, { -13192, 10, -4 }, { -10088, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 13, 13, 17, 20, 20, 23, 28, 30, 31 }, aid2 { 16, 23, 16, 20, 26, 23, 28, 30, 31, 32, 32 } } } } } }, 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 { 778, 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 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 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 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 '00000371F07BB8000000000000000000000000000001E20000003C58 B100000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122 20089920BE6C980E76E2C4B1BB97702866D619D8E80790D0F30FA0000002000200004000000400 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-[(1S)-1 '-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[ 3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholino-ethanone" }, { 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-[(1S)-1 '-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrid o[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone" }, { 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-[(1S)-1'-(cyclopentylmethyl)-1-(hydroxymethy l)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidi ne]-2-yl]-2-morpholin-4-ylethanone" }, { 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-[(1S)-1 '-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3 ,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-ylethanone" }, { 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-[(1S)-1 '-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[ 3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-yl-ethanone" }, { 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-[(1S)-1 '-(cyclopentylmethyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline -4,4'-piperidine]-2-yl]-2-morpholino-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H42N4O4/c1-36-22-6-7-23-24(16-22)30-28-25(19-3 4)33(26(35)18-32-12-14-37-15-13-32)20-29(27(23)28)8-10-31(11-9-29)17-21-4-2-3- 5-21/h6-7,16,21,25,30,34H,2-5,8-15,17-20H2,1H3/t25-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NEXKXEQOOLRNQD-RUZDIDTESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "510.32060583" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H42N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "510.7" }, { 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)C3=C(N2)C(N(CC34CCN(CC4)CC5CCCC5)C(=O)CN6C COCC6)CO" }, { 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)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5CCCC5)C(=O) CN6CCOCC6)CO" }, { 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 { 813, 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 "510.32060583" } }, count { heavy-atom 37, 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 } } }