PC-Compounds ::= { { id { id cid 60193939 }, 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 }, 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, 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, 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, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 18, 23, 54, 27, 28, 12, 13, 18, 11, 15, 40, 14, 22, 48, 8, 9, 10, 11, 12, 29, 30, 13, 31, 32, 14, 17, 33, 34, 35, 36, 37, 38, 15, 23, 39, 18, 19, 20, 41, 22, 24, 21, 42, 43, 21, 44, 45, 46, 47, 25, 49, 50, 26, 51, 27, 52, 27, 53, 55, 56, 57 }, order { 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 23, bottom 14, below 39, 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 }, conformers { { x { { 63966, 10, -4 }, { 81286, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 83874, 10, -4 }, { 90945, 10, -4 }, { 93534, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 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 }, { 86655, 10, -4 }, { 82095, 10, -4 }, { 77886, 10, -4 }, { 85479, 10, -4 }, { 96934, 10, -4 }, { 89341, 10, -4 }, { 95138, 10, -4 }, { 99522, 10, -4 }, { 52577, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -3327, 10, -3 }, { 3673, 10, -3 }, { 394, 10, -4 }, { -1827, 10, -3 }, { 1673, 10, -3 }, { 19777, 10, -4 }, { 173, 10, -3 }, { -327, 10, -3 }, { -327, 10, -3 }, { 673, 10, -3 }, { 673, 10, -3 }, { -1327, 10, -3 }, { -1327, 10, -3 }, { 1673, 10, -3 }, { 2173, 10, -3 }, { -3327, 10, -3 }, { 3682, 10, -4 }, { -2827, 10, -3 }, { -4293, 10, -3 }, { -30682, 10, -4 }, { -40341, 10, -4 }, { 1173, 10, -3 }, { 3173, 10, -3 }, { -5837, 10, -4 }, { 10815, 10, -4 }, { -699, 10, -3 }, { 1392, 10, -4 }, { -8722, 10, -4 }, { 2556, 10, -4 }, { -4347, 10, -4 }, { -4347, 10, -4 }, { 2556, 10, -4 }, { 904, 10, -4 }, { 7806, 10, -4 }, { -12194, 10, -4 }, { -19096, 10, -4 }, { -19096, 10, -4 }, { -12194, 10, -4 }, { 2483, 10, -3 }, { 1983, 10, -3 }, { -27123, 10, -4 }, { -44534, 10, -4 }, { -48918, 10, -4 }, { -29078, 10, -4 }, { -24693, 10, -4 }, { -4633, 10, -3 }, { -38737, 10, -4 }, { 2567, 10, -3 }, { 37556, 10, -4 }, { 30653, 10, -4 }, { -10814, 10, -4 }, { 15876, 10, -4 }, { -12662, 10, -4 }, { 4293, 10, -3 }, { -6174, 10, -4 }, { -14374, 10, -4 }, { -11271, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 10, 15, 17, 17, 22, 24, 25, 26 }, aid2 { 14, 22, 14, 17, 23, 22, 24, 25, 26, 27, 27 } } } } } }, 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 { 588, 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 3 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000006001600000003C58 8000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122 200899A13E6C980E76F2C4B19B94702866D619D8E80798D0F30FA0000002000200004000000400 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 "cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9 -tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone" }, { 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 "cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1 '-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone" }, { 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 "cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxyspiro[1 ,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone" }, { 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 "cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9- tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone" }, { 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 "cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9 -tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone" }, { 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 "cyclobutyl-[(1R)-7-methoxy-1-methylol-spiro[1,2,3,9-tetrah ydro-beta-carboline-4,4'-piperidine]-1'-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H29N3O3/c1-28-15-5-6-16-17(11-15)24-20-18(12-2 6)23-13-22(19(16)20)7-9-25(10-8-22)21(27)14-3-2-4-14/h5-6,11,14,18,23-24,26H,2 -4,7-10,12-13H2,1H3/t18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NWJGYUHTECQHII-SFHVURJKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 16, 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 "383.22089180" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H29N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.5" }, { 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(NCC34CCN(CC4)C(=O)C5CCC5)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](NCC34CCN(CC4)C(=O)C5CCC5)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 { 776, 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 "383.22089180" } }, count { heavy-atom 28, 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 } } }