PC-Compounds ::= { { id { id cid 72676191 }, 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 }, element { f, 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, 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 } }, 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, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 32, 22, 66, 20, 31, 37, 9, 14, 21, 15, 16, 20, 13, 19, 27, 9, 10, 11, 12, 38, 39, 13, 17, 15, 40, 41, 16, 42, 43, 14, 22, 44, 45, 46, 47, 48, 19, 26, 20, 23, 24, 49, 28, 29, 50, 51, 52, 53, 25, 54, 55, 25, 56, 57, 58, 59, 30, 60, 61, 62, 63, 31, 64, 32, 33, 31, 65, 34, 35, 67, 36, 68, 36, 69, 70, 71, 72, 73 }, order { single, 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, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 22, 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, 73 }, conformers { { x { { 89946, 10, -4 }, { 81286, 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 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 81286, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 72626, 10, -4 }, { 83874, 10, -4 }, { 90945, 10, -4 }, { 93534, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 98606, 10, -4 }, { 107267, 10, -4 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 115927, 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 }, { 82095, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 77886, 10, -4 }, { 85479, 10, -4 }, { 96934, 10, -4 }, { 89341, 10, -4 }, { 95138, 10, -4 }, { 99522, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 107267, 10, -4 }, { 107267, 10, -4 }, { 121296, 10, -4 }, { 121296, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 173, 10, -3 }, { 3673, 10, -3 }, { -3327, 10, -3 }, { 394, 10, -4 }, { 1673, 10, -3 }, { -1827, 10, -3 }, { 19777, 10, -4 }, { 173, 10, -3 }, { 673, 10, -3 }, { 673, 10, -3 }, { -327, 10, -3 }, { -327, 10, -3 }, { 1673, 10, -3 }, { 2173, 10, -3 }, { -1327, 10, -3 }, { -1327, 10, -3 }, { 3682, 10, -4 }, { -3327, 10, -3 }, { 1173, 10, -3 }, { -2827, 10, -3 }, { 2173, 10, -3 }, { 3173, 10, -3 }, { -4293, 10, -3 }, { -30682, 10, -4 }, { -40341, 10, -4 }, { -5837, 10, -4 }, { 29282, 10, -4 }, { 10815, 10, -4 }, { 1673, 10, -3 }, { -699, 10, -3 }, { 1392, 10, -4 }, { 673, 10, -3 }, { 2173, 10, -3 }, { 173, 10, -3 }, { 1673, 10, -3 }, { 673, 10, -3 }, { -8722, 10, -4 }, { 904, 10, -4 }, { 7806, 10, -4 }, { 2556, 10, -4 }, { -4347, 10, -4 }, { -4347, 10, -4 }, { 2556, 10, -4 }, { 2483, 10, -3 }, { -12194, 10, -4 }, { -19096, 10, -4 }, { -19096, 10, -4 }, { -12194, 10, -4 }, { -27123, 10, -4 }, { 26479, 10, -4 }, { 26479, 10, -4 }, { 37556, 10, -4 }, { 30653, 10, -4 }, { -44534, 10, -4 }, { -48918, 10, -4 }, { -29078, 10, -4 }, { -24693, 10, -4 }, { -4633, 10, -3 }, { -38737, 10, -4 }, { -10814, 10, -4 }, { 31208, 10, -4 }, { 35175, 10, -4 }, { 27356, 10, -4 }, { 15876, 10, -4 }, { -12662, 10, -4 }, { 4293, 10, -3 }, { 2793, 10, -3 }, { -447, 10, -3 }, { 1983, 10, -3 }, { 363, 10, -3 }, { -6174, 10, -4 }, { -14374, 10, -4 }, { -11271, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 14, 17, 17, 19, 26, 28, 29, 29, 30, 32, 33, 34, 35 }, aid2 { 13, 19, 13, 17, 22, 19, 26, 28, 30, 31, 32, 33, 31, 34, 35, 36, 36 } } } } } }, 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 { 816, 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 5 }, { 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 1 }, { 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 '00000371F07B31000000000000000000000000006001600000003C78 8100000000005801F400001F00000800000F2CE19E0E32C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4B19B94702866C619D8E80798D0F30FA0000002000200004000000400 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-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7 -methoxy-9-methyl-spiro[1,3-dihydropyrido[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-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7 -methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[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-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7 -methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1& apos;-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-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7 -methoxy-9-methylspiro[1,3-dihydropyrido[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-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7 -methoxy-9-methyl-spiro[1,3-dihydropyrido[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-[2-(2-fluorobenzyl)-7-methoxy-9-methyl-1-methyl ol-spiro[1,3-dihydro-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/C30H36FN3O3/c1-32-25-16-22(37-2)10-11-23(25)27-28 (32)26(18-35)34(17-21-6-3-4-9-24(21)31)19-30(27)12-14-33(15-13-30)29(36)20-7-5 -8-20/h3-4,6,9-11,16,20,26,35H,5,7-8,12-15,17-19H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MRKMKEVTOOSXAM-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 { 36, 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 "505.27407018" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H36FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "505.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)C(=O)C5CCC5)CC6=C C=CC=C6F)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)C(=O)C5CCC5)CC6=C C=CC=C6F)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 { 579, 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 "505.27407018" } }, count { heavy-atom 37, 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 } } }