PC-Compounds ::= { { id { id cid 72678415 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 14, 22, 51, 26, 27, 8, 9, 14, 11, 13, 35, 12, 19, 41, 8, 9, 10, 11, 28, 29, 30, 31, 12, 16, 32, 33, 13, 22, 34, 15, 17, 18, 36, 19, 23, 20, 37, 38, 21, 39, 40, 24, 21, 42, 43, 44, 45, 46, 47, 25, 48, 26, 49, 26, 50, 52, 53, 54 }, order { double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 12, bottom 22, below 34, 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 }, conformers { { x { { 63966, 10, -4 }, { 81286, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 82331, 10, -4 }, { 90422, 10, -4 }, { 48667, 10, -4 }, { 92113, 10, -4 }, { 97113, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 2, 10, 0 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 86655, 10, -4 }, { 8161, 10, -3 }, { 76131, 10, -4 }, { 81683, 10, -4 }, { 95437, 10, -4 }, { 87322, 10, -4 }, { 52577, 10, -4 }, { 90197, 10, -4 }, { 97777, 10, -4 }, { 102129, 10, -4 }, { 101261, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -29159, 10, -4 }, { 34983, 10, -4 }, { -1353, 10, -4 }, { -14159, 10, -4 }, { 14983, 10, -4 }, { 18031, 10, -4 }, { -17, 10, -4 }, { -7088, 10, -4 }, { -7088, 10, -4 }, { 4983, 10, -4 }, { 4983, 10, -4 }, { 14983, 10, -4 }, { 19983, 10, -4 }, { -24159, 10, -4 }, { -29159, 10, -4 }, { 1936, 10, -4 }, { -39104, 10, -4 }, { -25092, 10, -4 }, { 9983, 10, -4 }, { -41183, 10, -4 }, { -32523, 10, -4 }, { 29983, 10, -4 }, { -7584, 10, -4 }, { 9069, 10, -4 }, { -8737, 10, -4 }, { -354, 10, -4 }, { -10469, 10, -4 }, { -2704, 10, -4 }, { -11472, 10, -4 }, { -11472, 10, -4 }, { -2704, 10, -4 }, { -843, 10, -4 }, { 606, 10, -3 }, { 23083, 10, -4 }, { 18083, 10, -4 }, { -22967, 10, -4 }, { -39104, 10, -4 }, { -4527, 10, -3 }, { -21447, 10, -4 }, { -19722, 10, -4 }, { 23924, 10, -4 }, { -4708, 10, -3 }, { -43705, 10, -4 }, { -36167, 10, -4 }, { -27916, 10, -4 }, { 35809, 10, -4 }, { 28907, 10, -4 }, { -1256, 10, -3 }, { 1413, 10, -3 }, { -14408, 10, -4 }, { 41183, 10, -4 }, { -792, 10, -3 }, { -16121, 10, -4 }, { -13017, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 10, 13, 16, 16, 19, 23, 24, 25 }, aid2 { 12, 19, 12, 16, 22, 19, 23, 24, 25, 26, 26 } } } } } }, 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 { 573, 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 4 }, { 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 3 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000005801E20000003C40 0000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122 200899A13E6C980E76F2C4F19B94702866D619D8E80798D8F30FA0000002000200004000000400 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-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tet rahydropyrido[3,4-b]indole-4,3'-azetidine]-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-[1-(hydroxymethyl)-7-methoxy-1 '-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]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-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetr ahydropyrido[3,4-b]indole-4,3'-azetidine]-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-[1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetr ahydropyrido[3,4-b]indole-4,3'-azetidine]-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-[1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tet rahydropyrido[3,4-b]indole-4,3'-azetidine]-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-(7-methoxy-1-methylol-spiro[1,2,3,9-tetrahydro -beta-carboline-4,3'-azetidine]-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/C21H27N3O3/c1-27-14-6-7-15-16(8-14)23-19-17(9-25) 22-10-21(18(15)19)11-24(12-21)20(26)13-4-2-3-5-13/h6-8,13,17,22-23,25H,2-5,9-1 2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PYVDFQKEMJYAHM-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 { 14, 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 "369.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CN(C4)C(=O)C5CCCC5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CN(C4)C(=O)C5CCCC5)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 { 776, 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 "369.20524173" } }, count { heavy-atom 27, 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 } } }