PC-Compounds ::= { { id { id cid 60194002 }, 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 }, element { 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, 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, 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, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 19, 60, 20, 23, 27, 33, 10, 14, 20, 15, 16, 23, 13, 18, 22, 9, 10, 11, 12, 13, 17, 37, 38, 15, 39, 40, 16, 41, 42, 14, 19, 43, 44, 45, 46, 47, 18, 21, 24, 48, 49, 25, 26, 50, 51, 52, 53, 28, 27, 54, 29, 55, 56, 27, 57, 30, 58, 59, 31, 32, 61, 62, 63, 34, 64, 35, 65, 66, 67, 68, 36, 69, 36, 70, 71 }, order { single, single, double, double, 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, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 19, bottom 13, below 43, 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 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 72626, 10, -4 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 107267, 10, -4 }, { 81286, 10, -4 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 115927, 10, -4 }, { 124587, 10, -4 }, { 124587, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 77995, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 94621, 10, -4 }, { 102592, 10, -4 }, { 37635, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 63966, 10, -4 }, { 75086, 10, -4 }, { 81286, 10, -4 }, { 87486, 10, -4 }, { 101897, 10, -4 }, { 115927, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 115927, 10, -4 }, { 129957, 10, -4 }, { 129957, 10, -4 } }, y { { 369, 10, -2 }, { 319, 10, -2 }, { -331, 10, -2 }, { 564, 10, -4 }, { 169, 10, -2 }, { -181, 10, -2 }, { 19947, 10, -4 }, { 19, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { 3853, 10, -4 }, { 119, 10, -2 }, { 319, 10, -2 }, { 219, 10, -2 }, { -5667, 10, -4 }, { 29452, 10, -4 }, { -281, 10, -2 }, { 10986, 10, -4 }, { 169, 10, -2 }, { -682, 10, -3 }, { 1562, 10, -4 }, { -331, 10, -2 }, { 219, 10, -2 }, { -431, 10, -2 }, { 319, 10, -2 }, { 169, 10, -2 }, { -8552, 10, -4 }, { 369, 10, -2 }, { 219, 10, -2 }, { 319, 10, -2 }, { 1074, 10, -4 }, { 7977, 10, -4 }, { -4177, 10, -4 }, { 2726, 10, -4 }, { 2726, 10, -4 }, { -4177, 10, -4 }, { 25, 10, -1 }, { -18926, 10, -4 }, { -12023, 10, -4 }, { -12023, 10, -4 }, { -18926, 10, -4 }, { 30823, 10, -4 }, { 37726, 10, -4 }, { -10644, 10, -4 }, { 31379, 10, -4 }, { 35346, 10, -4 }, { 27526, 10, -4 }, { 16046, 10, -4 }, { 1215, 10, -3 }, { 1215, 10, -3 }, { -12491, 10, -4 }, { -34177, 10, -4 }, { -27274, 10, -4 }, { 431, 10, -2 }, { -431, 10, -2 }, { -493, 10, -2 }, { -431, 10, -2 }, { 35, 10, -1 }, { 107, 10, -2 }, { -6004, 10, -4 }, { -14204, 10, -4 }, { -111, 10, -2 }, { 431, 10, -2 }, { 188, 10, -2 }, { 35, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 14, 17, 17, 18, 21, 24, 26, 29, 29, 31, 32, 34, 35 }, aid2 { 13, 18, 13, 17, 19, 18, 21, 24, 26, 27, 27, 31, 32, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 791, 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 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 '00000371F07B38000000000000000000000000000001600000003C78 8100000000005801F400001E00000800000E2CE19E0632C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4B59B94702866C619D8E80798D8F38FA0000002000200004000000400 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 "1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylac etyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-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 "1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(1-oxo-2-ph enylethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]yl]-1-propanone" }, { 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 "1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-p henylacetyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1' -yl]propan-1-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 "1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylac etyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-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 "1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-phenylet hanoyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-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 "1-[(1R)-7-methoxy-9-methyl-1-methylol-2-(2-phenylacetyl)sp iro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1'-yl]propan-1-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/C29H35N3O4/c1-4-25(34)31-14-12-29(13-15-31)19-32( 26(35)16-20-8-6-5-7-9-20)24(18-33)28-27(29)22-11-10-21(36-3)17-23(22)30(28)2/h 5-11,17,24,33H,4,12-16,18-19H2,1-3H3/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BPKYTOXEFAPOSD-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "489.26275661" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H35N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "489.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C( =O)CC5=CC=CC=C5" }, { 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 { 75, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "489.26275661" } }, count { heavy-atom 36, 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 } } }