PC-Compounds ::= { { id { id cid 72677848 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 64, 25, 30, 33, 12, 13, 16, 10, 15, 25, 14, 21, 52, 8, 9, 10, 11, 12, 34, 35, 13, 36, 37, 38, 39, 14, 18, 40, 41, 42, 43, 15, 24, 44, 17, 45, 46, 19, 20, 47, 21, 26, 22, 48, 49, 23, 50, 51, 27, 23, 53, 54, 55, 56, 57, 58, 28, 29, 59, 30, 60, 31, 61, 62, 30, 63, 32, 65, 66, 67, 68, 69, 70, 71, 72 }, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 14, bottom 24, below 44, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 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 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 83406, 10, -4 }, { 87392, 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 }, { 34771, 10, -4 }, { 94621, 10, -4 }, { 102592, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 111252, 10, -4 }, { 103281, 10, -4 }, { 112827, 10, -4 }, { 121296, 10, -4 }, { 119027, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 37912, 10, -4 }, { 32912, 10, -4 }, { 1576, 10, -4 }, { -17088, 10, -4 }, { 17912, 10, -4 }, { 2096, 10, -3 }, { 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 }, { 11998, 10, -4 }, { 17912, 10, -4 }, { -5808, 10, -4 }, { 2575, 10, -4 }, { 22912, 10, -4 }, { 17912, 10, -4 }, { -754, 10, -3 }, { 3738, 10, -4 }, { -3164, 10, -4 }, { -3164, 10, -4 }, { 3738, 10, -4 }, { 2086, 10, -4 }, { 8989, 10, -4 }, { -11011, 10, -4 }, { -17914, 10, -4 }, { -17914, 10, -4 }, { -11011, 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 }, { 17058, 10, -4 }, { 13163, 10, -4 }, { 13163, 10, -4 }, { -11479, 10, -4 }, { 44112, 10, -4 }, { 27662, 10, -4 }, { 27662, 10, -4 }, { 12543, 10, -4 }, { 14812, 10, -4 }, { 23282, 10, -4 }, { -4991, 10, -4 }, { -13192, 10, -4 }, { -10088, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 11, 15, 18, 18, 21, 26, 27, 29 }, aid2 { 14, 21, 14, 18, 24, 21, 26, 27, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 674, 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 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 '00000371F07B30000000000000000000000000000001E20000003C58 8000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122 200899213E6C980E76F2C4B19B94702866D619D8E80790D0F30FA0000002000200004000000400 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-[1 '-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[ 3,4-b]indole-4,4'-piperidine]-2-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-[1 '-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrid o[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-[1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]but an-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-[1 '-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3 ,4-b]indole-4,4'-piperidine]-2-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-[1 '-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[ 3,4-b]indole-4,4'-piperidine]-2-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-[1 '-(cyclopentylmethyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline -4,4'-piperidine]-2-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/C27H39N3O3/c1-3-6-24(32)30-18-27(11-13-29(14-12-2 7)16-19-7-4-5-8-19)25-21-10-9-20(33-2)15-22(21)28-26(25)23(30)17-31/h9-10,15,1 9,23,28,31H,3-8,11-14,16-18H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GREXCBBAZRFLOT-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 { 37, 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 "453.29914211" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H39N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.6" }, { 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)N1CC2(CCN(CC2)CC3CCCC3)C4=C(C1CO)NC5=C4C=CC(=C5)OC" }, { 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)N1CC2(CCN(CC2)CC3CCCC3)C4=C(C1CO)NC5=C4C=CC(=C5)OC" }, { 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 { 688, 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 "453.29914211" } }, 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 } } }