PC-Compounds ::= { { id { id cid 72678413 }, 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, 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, 19, 19, 19, 20, 20, 21, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 33, 20, 69, 22, 32, 38, 9, 14, 19, 15, 16, 22, 13, 18, 26, 9, 10, 11, 12, 39, 40, 13, 17, 15, 41, 42, 16, 43, 44, 14, 20, 45, 46, 47, 48, 49, 18, 25, 29, 30, 50, 51, 52, 53, 22, 23, 24, 54, 27, 55, 56, 28, 57, 58, 31, 59, 60, 61, 62, 28, 63, 64, 65, 66, 32, 67, 33, 34, 32, 68, 35, 36, 70, 37, 71, 37, 72, 73, 74, 75, 76 }, 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, double, single, single, single, single, single, 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 20, 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 { { 91675, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 2584, 10, -3 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 56232, 10, -4 }, { 74355, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 65695, 10, -4 }, { 74355, 10, -4 }, { 65695, 10, -4 }, { 83015, 10, -4 }, { 56232, 10, -4 }, { 50396, 10, -4 }, { 91675, 10, -4 }, { 74355, 10, -4 }, { 83015, 10, -4 }, { 74355, 10, -4 }, { 8406, 10, -3 }, { 92151, 10, -4 }, { 52159, 10, -4 }, { 53126, 10, -4 }, { 93842, 10, -4 }, { 98842, 10, -4 }, { 40082, 10, -4 }, { 100336, 10, -4 }, { 41869, 10, -4 }, { 3579, 10, -3 }, { 100336, 10, -4 }, { 108996, 10, -4 }, { 108996, 10, -4 }, { 117656, 10, -4 }, { 117656, 10, -4 }, { 2, 10, 0 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 63574, 10, -4 }, { 59589, 10, -4 }, { 89121, 10, -4 }, { 85136, 10, -4 }, { 79724, 10, -4 }, { 59589, 10, -4 }, { 63574, 10, -4 }, { 85136, 10, -4 }, { 89121, 10, -4 }, { 95661, 10, -4 }, { 8769, 10, -3 }, { 72234, 10, -4 }, { 68249, 10, -4 }, { 8334, 10, -3 }, { 7786, 10, -3 }, { 83412, 10, -4 }, { 97166, 10, -4 }, { 89051, 10, -4 }, { 55857, 10, -4 }, { 59019, 10, -4 }, { 512, 10, -2 }, { 47233, 10, -4 }, { 91926, 10, -4 }, { 99506, 10, -4 }, { 103858, 10, -4 }, { 102991, 10, -4 }, { 36501, 10, -4 }, { 39364, 10, -4 }, { 83015, 10, -4 }, { 108996, 10, -4 }, { 108996, 10, -4 }, { 123026, 10, -4 }, { 123026, 10, -4 }, { 25033, 10, -4 }, { 16379, 10, -4 }, { 14967, 10, -4 } }, y { { 2912, 10, -4 }, { 37912, 10, -4 }, { -32088, 10, -4 }, { 1576, 10, -4 }, { 17912, 10, -4 }, { -17088, 10, -4 }, { 2096, 10, -3 }, { 2912, 10, -4 }, { 7912, 10, -4 }, { 7912, 10, -4 }, { -2088, 10, -4 }, { -2088, 10, -4 }, { 17912, 10, -4 }, { 22912, 10, -4 }, { -12088, 10, -4 }, { -12088, 10, -4 }, { 4865, 10, -4 }, { 12912, 10, -4 }, { 22912, 10, -4 }, { 32912, 10, -4 }, { -32088, 10, -4 }, { -27088, 10, -4 }, { -42033, 10, -4 }, { -2802, 10, -3 }, { -4655, 10, -4 }, { 30465, 10, -4 }, { -44112, 10, -4 }, { -35452, 10, -4 }, { 11998, 10, -4 }, { 17912, 10, -4 }, { -5808, 10, -4 }, { 2575, 10, -4 }, { 7912, 10, -4 }, { 22912, 10, -4 }, { 2912, 10, -4 }, { 17912, 10, -4 }, { 7912, 10, -4 }, { 9694, 10, -4 }, { 2086, 10, -4 }, { 8989, 10, -4 }, { 3738, 10, -4 }, { -3164, 10, -4 }, { -3164, 10, -4 }, { 3738, 10, -4 }, { 26012, 10, -4 }, { -11011, 10, -4 }, { -17914, 10, -4 }, { -17914, 10, -4 }, { -11011, 10, -4 }, { 27662, 10, -4 }, { 27662, 10, -4 }, { 38738, 10, -4 }, { 31836, 10, -4 }, { -25896, 10, -4 }, { -42033, 10, -4 }, { -48199, 10, -4 }, { -24376, 10, -4 }, { -22651, 10, -4 }, { -9632, 10, -4 }, { 32391, 10, -4 }, { 36358, 10, -4 }, { 28539, 10, -4 }, { -50009, 10, -4 }, { -46634, 10, -4 }, { -39096, 10, -4 }, { -30844, 10, -4 }, { 17058, 10, -4 }, { -11479, 10, -4 }, { 44112, 10, -4 }, { 29112, 10, -4 }, { -3288, 10, -4 }, { 21012, 10, -4 }, { 4812, 10, -4 }, { 13315, 10, -4 }, { 14727, 10, -4 }, { 6074, 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, 18, 25, 29, 30, 30, 31, 33, 34, 35, 36 }, aid2 { 13, 18, 13, 17, 20, 18, 25, 29, 31, 32, 33, 34, 32, 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-[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 "cyclopentyl-[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 "cyclopentyl-[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 "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cyclopentyl-[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 "cyclopentyl-[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 "cyclopentyl-[2-(2-fluorobenzyl)-7-methoxy-9-methyl-1-methy lol-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/C31H38FN3O3/c1-33-26-17-23(38-2)11-12-24(26)28-29 (33)27(19-36)35(18-22-9-5-6-10-25(22)32)20-31(28)13-15-34(16-14-31)30(37)21-7- 3-4-8-21/h5-6,9-12,17,21,27,36H,3-4,7-8,13-16,18-20H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TYIAWPZZNLZKEP-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)C(=O)C5CCCC5)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=C1C(N(CC34CCN(CC4)C(=O)C5CCCC5)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 { 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 } } }