PC-Compounds ::= { { id { id cid 72678414 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 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, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 35, 18, 21, 69, 32, 38, 9, 13, 18, 15, 16, 24, 14, 20, 28, 9, 10, 11, 12, 39, 40, 14, 17, 15, 41, 42, 16, 43, 44, 14, 21, 45, 46, 47, 48, 49, 20, 27, 19, 22, 23, 50, 29, 51, 52, 25, 53, 54, 26, 55, 56, 31, 57, 58, 26, 59, 60, 61, 62, 30, 63, 64, 65, 66, 32, 67, 32, 68, 33, 34, 35, 70, 36, 71, 37, 37, 72, 73, 74, 75, 76 }, order { 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, 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, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 21, below 45, 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, 74, 75, 76 }, conformers { { x { { 89946, 10, -4 }, { 89946, 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 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 99652, 10, -4 }, { 107742, 10, -4 }, { 72626, 10, -4 }, { 109433, 10, -4 }, { 114433, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 81286, 10, -4 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 98606, 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 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 93452, 10, -4 }, { 99004, 10, -4 }, { 112758, 10, -4 }, { 104642, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 107517, 10, -4 }, { 115097, 10, -4 }, { 119449, 10, -4 }, { 118582, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 75917, 10, -4 }, { 89946, 10, -4 }, { 103976, 10, -4 }, { 103976, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -506, 10, -2 }, { 394, 10, -2 }, { 444, 10, -2 }, { 8064, 10, -4 }, { 244, 10, -2 }, { -106, 10, -2 }, { 27447, 10, -4 }, { 94, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 294, 10, -2 }, { 244, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 11353, 10, -4 }, { 294, 10, -2 }, { 244, 10, -2 }, { 194, 10, -2 }, { 394, 10, -2 }, { 14455, 10, -4 }, { 28467, 10, -4 }, { -206, 10, -2 }, { 12376, 10, -4 }, { 21036, 10, -4 }, { 1833, 10, -4 }, { 36952, 10, -4 }, { 18486, 10, -4 }, { 68, 10, -3 }, { -256, 10, -2 }, { 9062, 10, -4 }, { -356, 10, -2 }, { -206, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { -356, 10, -2 }, { -1052, 10, -4 }, { 8574, 10, -4 }, { 15477, 10, -4 }, { 10226, 10, -4 }, { 3323, 10, -4 }, { 3323, 10, -4 }, { 10226, 10, -4 }, { 325, 10, -2 }, { -4523, 10, -4 }, { -11426, 10, -4 }, { -11426, 10, -4 }, { -4523, 10, -4 }, { 30591, 10, -4 }, { 38323, 10, -4 }, { 45226, 10, -4 }, { 14455, 10, -4 }, { 8289, 10, -4 }, { 32112, 10, -4 }, { 33837, 10, -4 }, { -19523, 10, -4 }, { -26426, 10, -4 }, { 6479, 10, -4 }, { 9854, 10, -4 }, { 17392, 10, -4 }, { 25643, 10, -4 }, { -3144, 10, -4 }, { 38879, 10, -4 }, { 42846, 10, -4 }, { 35026, 10, -4 }, { 23546, 10, -4 }, { -4991, 10, -4 }, { 506, 10, -2 }, { -387, 10, -2 }, { -144, 10, -2 }, { -225, 10, -2 }, { -387, 10, -2 }, { 1496, 10, -4 }, { -6704, 10, -4 }, { -36, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 13, 17, 17, 20, 27, 29, 30, 31, 31, 33, 34, 35, 36 }, aid2 { 14, 20, 14, 17, 21, 20, 27, 29, 30, 32, 32, 33, 34, 35, 36, 37, 37 } } } } } }, 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 { 829, 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 '00000371F07B31000000000000000000000000000001E20000003C78 8100000000005801F400001F00000800000F2CE19E0E32C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4B19B94702866C619D8E80798D8F30FA0000002000200004000000400 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 "cyclopentyl-[1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihy dropyrido[3,4-b]indole-4,4'-piperidine]-2-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 "cyclopentyl-[1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-di hydropyrido[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 "cyclopentyl-[1'-[(3-fluorophenyl)methyl]-1-(hydroxyme thyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperid ine]-2-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 "cyclopentyl-[1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihyd ropyrido[3,4-b]indole-4,4'-piperidine]-2-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 "cyclopentyl-[1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihy dropyrido[3,4-b]indole-4,4'-piperidine]-2-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 "cyclopentyl-[1 '-(3-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carbol ine-4,4'-piperidine]-2-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/C31H38FN3O3/c1-33-26-17-24(38-2)10-11-25(26)28-29 (33)27(19-36)35(30(37)22-7-3-4-8-22)20-31(28)12-14-34(15-13-31)18-21-6-5-9-23( 32)16-21/h5-6,9-11,16-17,22,27,36H,3-4,7-8,12-15,18-20H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KJJOZYIJWQQGSZ-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 { 41, 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 "519.28972024" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H38FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "519.6" }, { 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)CC5=CC(=CC=C5)F)C (=O)C6CCCC6)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)CC5=CC(=CC=C5)F)C (=O)C6CCCC6)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 "519.28972024" } }, count { heavy-atom 38, 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 } } }