PC-Compounds ::= { { id { id cid 54705887 }, 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, 78, 79, 80, 81 }, element { o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 25, 78, 22, 15, 21, 22, 5, 6, 37, 38, 7, 39, 40, 8, 41, 42, 9, 43, 44, 10, 45, 46, 11, 47, 48, 13, 49, 50, 12, 51, 52, 14, 53, 54, 16, 55, 56, 17, 57, 58, 19, 20, 18, 59, 60, 22, 25, 24, 61, 62, 23, 27, 25, 28, 23, 30, 31, 26, 63, 64, 29, 65, 66, 32, 67, 32, 68, 33, 69, 70, 34, 71, 35, 72, 73, 36, 74, 75, 35, 76, 77, 79, 80, 81 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, 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 } }, 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, 78, 79, 80, 81 }, conformers { { x { { 119532, 10, -4 }, { 105259, 10, -4 }, { 122861, 10, -4 }, { 72257, 10, -4 }, { 81408, 10, -4 }, { 71173, 10, -4 }, { 82492, 10, -4 }, { 62022, 10, -4 }, { 91643, 10, -4 }, { 60939, 10, -4 }, { 92726, 10, -4 }, { 101877, 10, -4 }, { 51788, 10, -4 }, { 102961, 10, -4 }, { 130951, 10, -4 }, { 50704, 10, -4 }, { 112112, 10, -4 }, { 41553, 10, -4 }, { 139041, 10, -4 }, { 130022, 10, -4 }, { 125951, 10, -4 }, { 113281, 10, -4 }, { 135951, 10, -4 }, { 40469, 10, -4 }, { 120539, 10, -4 }, { 31318, 10, -4 }, { 147604, 10, -4 }, { 139058, 10, -4 }, { 30235, 10, -4 }, { 120604, 10, -4 }, { 141297, 10, -4 }, { 147612, 10, -4 }, { 21084, 10, -4 }, { 125743, 10, -4 }, { 136159, 10, -4 }, { 2, 10, 0 }, { 7078, 10, -3 }, { 6607, 10, -3 }, { 82885, 10, -4 }, { 87595, 10, -4 }, { 7265, 10, -3 }, { 7736, 10, -3 }, { 81015, 10, -4 }, { 76305, 10, -4 }, { 60546, 10, -4 }, { 55836, 10, -4 }, { 93119, 10, -4 }, { 97829, 10, -4 }, { 62415, 10, -4 }, { 67125, 10, -4 }, { 9125, 10, -3 }, { 8654, 10, -3 }, { 103354, 10, -4 }, { 108064, 10, -4 }, { 50311, 10, -4 }, { 45601, 10, -4 }, { 101484, 10, -4 }, { 96774, 10, -4 }, { 52181, 10, -4 }, { 5689, 10, -3 }, { 40076, 10, -4 }, { 35366, 10, -4 }, { 41946, 10, -4 }, { 46656, 10, -4 }, { 29842, 10, -4 }, { 25132, 10, -4 }, { 15302, 10, -3 }, { 139364, 10, -4 }, { 31711, 10, -4 }, { 36421, 10, -4 }, { 114405, 10, -4 }, { 147497, 10, -4 }, { 153034, 10, -4 }, { 19607, 10, -4 }, { 14897, 10, -4 }, { 122622, 10, -4 }, { 13928, 10, -3 }, { 124562, 10, -4 }, { 13836, 10, -4 }, { 19328, 10, -4 }, { 26164, 10, -4 } }, y { { 25832, 10, -4 }, { 58226, 10, -4 }, { 56344, 10, -4 }, { -4048, 10, -4 }, { -15, 10, -4 }, { -13989, 10, -4 }, { 9926, 10, -4 }, { -18021, 10, -4 }, { 13958, 10, -4 }, { -27962, 10, -4 }, { 23899, 10, -4 }, { 27931, 10, -4 }, { -31994, 10, -4 }, { 37872, 10, -4 }, { 50466, 10, -4 }, { -41935, 10, -4 }, { 41904, 10, -4 }, { -45967, 10, -4 }, { 56344, 10, -4 }, { 40092, 10, -4 }, { 65855, 10, -4 }, { 52255, 10, -4 }, { 65855, 10, -4 }, { -55908, 10, -4 }, { 35782, 10, -4 }, { -59941, 10, -4 }, { 51034, 10, -4 }, { 35635, 10, -4 }, { -69882, 10, -4 }, { 74794, 10, -4 }, { 74794, 10, -4 }, { 40959, 10, -4 }, { -73914, 10, -4 }, { 83855, 10, -4 }, { 83855, 10, -4 }, { -83855, 10, -4 }, { 1974, 10, -4 }, { -4456, 10, -4 }, { -6037, 10, -4 }, { 393, 10, -4 }, { -2001, 10, -3 }, { -1358, 10, -3 }, { 15947, 10, -4 }, { 9517, 10, -4 }, { -11999, 10, -4 }, { -1843, 10, -3 }, { 7936, 10, -4 }, { 14366, 10, -4 }, { -33984, 10, -4 }, { -27553, 10, -4 }, { 2992, 10, -3 }, { 2349, 10, -3 }, { 21909, 10, -4 }, { 2834, 10, -3 }, { -25972, 10, -4 }, { -32403, 10, -4 }, { 43894, 10, -4 }, { 37464, 10, -4 }, { -47957, 10, -4 }, { -41527, 10, -4 }, { -39946, 10, -4 }, { -46376, 10, -4 }, { -6193, 10, -3 }, { -555, 10, -2 }, { -53919, 10, -4 }, { -60349, 10, -4 }, { 54052, 10, -4 }, { 29442, 10, -4 }, { -75903, 10, -4 }, { -69473, 10, -4 }, { 74723, 10, -4 }, { 74723, 10, -4 }, { 3795, 10, -3 }, { -67892, 10, -4 }, { -74322, 10, -4 }, { 89212, 10, -4 }, { 89212, 10, -4 }, { 22208, 10, -4 }, { -83183, 10, -4 }, { -90018, 10, -4 }, { -84527, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 15, 15, 17, 17, 19, 19, 20, 20, 21, 21, 23, 27, 28, 30, 31, 34 }, aid2 { 15, 21, 22, 19, 20, 22, 25, 23, 27, 25, 28, 23, 30, 31, 32, 32, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 7, 10, 2 } }, { 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 2 }, { 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 17 }, { 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 '00000371F07E30000000000000000000000000000001600000003060 8000000000005881FC00001E00000800000C0C819E0032C0F30C1200A803257254008280202122 20089821306CD80826F2C0919184700866C401C8D90798C8F08E80000200000200000000040000 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 "4-hydroxy-3-octadecyl-1-azatetracyclo[7.6.1.05,16.010,15]h exadeca-3,5,7,9(16),10,12,14-heptaen-2-one" }, { 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 "4-hydroxy-3-octadecyl-1-azatetracyclo[7.6.1.05,16.010,15]h exadeca-3,5,7,9(16),10,12,14-heptaen-2-one" }, { 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 "4-hydroxy-3-octadecyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one" }, { 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 "4-hydroxy-3-octadecyl-1-azatetracyclo[7.6.1.05,16.010,15]h exadeca-3,5,7,9(16),10,12,14-heptaen-2-one" }, { 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 "3-octadecyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15] hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one" }, { 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 "4-hydroxy-3-stearyl-1-azatetracyclo[7.6.1.05,16.010,15]hex adeca-3,5,7,9(16),10,12,14-heptaen-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16 -17-22-29-32(35)28-24-20-23-27-26-21-18-19-25-30(26)34(31(27)28)33(29)36/h18-2 1,23-25,35H,2-17,22H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NVOFDEPNKSBZLS-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 { 123, 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 "487.345029678" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H45NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O" }, { 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 { 422, 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 "487.345029678" } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }