PC-Compounds ::= { { id { id cid 60184907 }, 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 }, element { f, o, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 34, 21, 66, 22, 32, 33, 31, 39, 10, 15, 20, 16, 17, 22, 14, 19, 25, 10, 11, 12, 13, 40, 41, 14, 18, 16, 42, 43, 17, 44, 45, 15, 21, 46, 47, 48, 49, 50, 19, 23, 26, 27, 51, 52, 53, 54, 24, 30, 55, 28, 29, 56, 57, 58, 59, 31, 60, 34, 35, 32, 61, 62, 33, 63, 64, 31, 65, 67, 68, 69, 70, 36, 37, 71, 38, 72, 38, 73, 74, 75, 76, 77 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 21, bottom 14, below 46, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 91675, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 100336, 10, -4 }, { 2584, 10, -3 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 56232, 10, -4 }, { 74355, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 65695, 10, -4 }, { 74355, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 56232, 10, -4 }, { 50396, 10, -4 }, { 91675, 10, -4 }, { 74355, 10, -4 }, { 74355, 10, -4 }, { 52159, 10, -4 }, { 83015, 10, -4 }, { 53126, 10, -4 }, { 40082, 10, -4 }, { 100336, 10, -4 }, { 83015, 10, -4 }, { 91675, 10, -4 }, { 41869, 10, -4 }, { 3579, 10, -3 }, { 91675, 10, -4 }, { 100336, 10, -4 }, { 100336, 10, -4 }, { 108996, 10, -4 }, { 108996, 10, -4 }, { 117656, 10, -4 }, { 117656, 10, -4 }, { 2, 10, 0 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 89121, 10, -4 }, { 85136, 10, -4 }, { 63574, 10, -4 }, { 59589, 10, -4 }, { 79724, 10, -4 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 59589, 10, -4 }, { 63574, 10, -4 }, { 95661, 10, -4 }, { 8769, 10, -3 }, { 72234, 10, -4 }, { 68249, 10, -4 }, { 55857, 10, -4 }, { 77646, 10, -4 }, { 59019, 10, -4 }, { 512, 10, -2 }, { 47233, 10, -4 }, { 36501, 10, -4 }, { 76909, 10, -4 }, { 80895, 10, -4 }, { 95661, 10, -4 }, { 8769, 10, -3 }, { 39364, 10, -4 }, { 83015, 10, -4 }, { 8769, 10, -3 }, { 95661, 10, -4 }, { 106441, 10, -4 }, { 102456, 10, -4 }, { 108996, 10, -4 }, { 108996, 10, -4 }, { 123026, 10, -4 }, { 123026, 10, -4 }, { 25033, 10, -4 }, { 16379, 10, -4 }, { 14967, 10, -4 } }, y { { 44, 10, -2 }, { 394, 10, -2 }, { -306, 10, -2 }, { -406, 10, -2 }, { 3064, 10, -4 }, { 194, 10, -2 }, { -156, 10, -2 }, { 22447, 10, -4 }, { 44, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 194, 10, -2 }, { 244, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 6353, 10, -4 }, { 144, 10, -2 }, { 244, 10, -2 }, { 344, 10, -2 }, { -256, 10, -2 }, { -3167, 10, -4 }, { -306, 10, -2 }, { 31952, 10, -4 }, { 13486, 10, -4 }, { 194, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { -432, 10, -3 }, { 4062, 10, -4 }, { -456, 10, -2 }, { -306, 10, -2 }, { 94, 10, -2 }, { 244, 10, -2 }, { 44, 10, -2 }, { 194, 10, -2 }, { 94, 10, -2 }, { 11182, 10, -4 }, { 3574, 10, -4 }, { 10477, 10, -4 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { 5226, 10, -4 }, { -1677, 10, -4 }, { 275, 10, -2 }, { -16426, 10, -4 }, { -9523, 10, -4 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { 2915, 10, -3 }, { 2915, 10, -3 }, { 40226, 10, -4 }, { 33323, 10, -4 }, { -8144, 10, -4 }, { -337, 10, -2 }, { 33879, 10, -4 }, { 37846, 10, -4 }, { 30026, 10, -4 }, { 18546, 10, -4 }, { -39523, 10, -4 }, { -46426, 10, -4 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -9991, 10, -4 }, { 456, 10, -2 }, { -5035, 10, -3 }, { -5035, 10, -3 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { 306, 10, -2 }, { -18, 10, -2 }, { 225, 10, -2 }, { 63, 10, -2 }, { 14802, 10, -4 }, { 16215, 10, -4 }, { 7561, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 11, 15, 18, 18, 19, 23, 26, 27, 27, 30, 34, 35, 36, 37 }, aid2 { 14, 19, 14, 18, 21, 19, 23, 26, 30, 31, 34, 35, 31, 36, 37, 38, 38 } } } } } }, 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 { 848, 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 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 '00000371F07B39000000000000000000000000000001600000003C78 9102000000005801F400001F00000800000F2CE19E0E32C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4B19B96702866C619D8E807B2D0F30FA0000002000200004000000400 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 "[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-metho xy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 '-yl]-tetrahydropyran-4-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 "[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-metho xy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]yl]-(4-oxanyl)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 "[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)- 7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 '-yl]-(oxan-4-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 "[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-metho xy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 '-yl]-(oxan-4-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 "[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-metho xy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 '-yl]-(oxan-4-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 "[(1R)-2-(2-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-spi ro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1 '-yl]-tetrahydropyran-4-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/C31H38FN3O4/c1-33-26-17-23(38-2)7-8-24(26)28-29(3 3)27(19-36)35(18-22-5-3-4-6-25(22)32)20-31(28)11-13-34(14-12-31)30(37)21-9-15- 39-16-10-21/h3-8,17,21,27,36H,9-16,18-20H2,1-2H3/t27-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GGVQAARRTIEONC-MHZLTWQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "535.28463486" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H38FN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.6" }, { 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)C5CCOCC5)CC6 =CC=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=C1[C@@H](N(CC34CCN(CC4)C(=O)C5CCOCC 5)CC6=CC=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 { 672, 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 "535.28463486" } }, count { heavy-atom 39, 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 } } }