PC-Compounds ::= { { id { id cid 60194070 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37 }, aid2 { 20, 24, 64, 28, 31, 35, 10, 14, 20, 15, 21, 27, 16, 17, 28, 36, 37, 10, 11, 12, 13, 38, 39, 15, 18, 16, 40, 41, 17, 42, 43, 15, 24, 44, 45, 46, 47, 48, 21, 26, 20, 22, 23, 49, 29, 25, 50, 51, 25, 52, 53, 54, 55, 56, 57, 30, 58, 59, 60, 61, 32, 31, 62, 31, 63, 33, 34, 36, 65, 37, 66, 67, 68, 69, 70, 71 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 24, below 44, parity clockwise, 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 { { 89946, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 98606, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 98606, 10, -4 }, { 89946, 10, -4 }, { 48667, 10, -4 }, { 101195, 10, -4 }, { 108266, 10, -4 }, { 72626, 10, -4 }, { 110854, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 72626, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 81286, 10, -4 }, { 2, 10, 0 }, { 98606, 10, -4 }, { 89946, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 77995, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 99416, 10, -4 }, { 95206, 10, -4 }, { 102799, 10, -4 }, { 114255, 10, -4 }, { 106661, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 112459, 10, -4 }, { 116843, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 75917, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 103976, 10, -4 }, { 89946, 10, -4 } }, y { { 344, 10, -2 }, { 394, 10, -2 }, { -306, 10, -2 }, { 3064, 10, -4 }, { 194, 10, -2 }, { 22447, 10, -4 }, { -156, 10, -2 }, { -406, 10, -2 }, { 44, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 244, 10, -2 }, { 194, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 6353, 10, -4 }, { 194, 10, -2 }, { 244, 10, -2 }, { 144, 10, -2 }, { 9741, 10, -4 }, { 21988, 10, -4 }, { 344, 10, -2 }, { 12329, 10, -4 }, { -3167, 10, -4 }, { 31952, 10, -4 }, { -256, 10, -2 }, { 13486, 10, -4 }, { -432, 10, -3 }, { 4062, 10, -4 }, { -306, 10, -2 }, { -256, 10, -2 }, { -406, 10, -2 }, { -6052, 10, -4 }, { -306, 10, -2 }, { -456, 10, -2 }, { 3574, 10, -4 }, { 10477, 10, -4 }, { 5226, 10, -4 }, { -1677, 10, -4 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { 275, 10, -2 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { -16426, 10, -4 }, { -9523, 10, -4 }, { 25547, 10, -4 }, { 8136, 10, -4 }, { 3752, 10, -4 }, { 23593, 10, -4 }, { 27977, 10, -4 }, { 33323, 10, -4 }, { 40226, 10, -4 }, { 634, 10, -3 }, { 13934, 10, -4 }, { -8144, 10, -4 }, { 33879, 10, -4 }, { 37846, 10, -4 }, { 30026, 10, -4 }, { 18546, 10, -4 }, { -9991, 10, -4 }, { 456, 10, -2 }, { -194, 10, -2 }, { -437, 10, -2 }, { -3504, 10, -4 }, { -11704, 10, -4 }, { -86, 10, -2 }, { -275, 10, -2 }, { -518, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 11, 11, 14, 18, 18, 21, 26, 29, 30, 32, 32, 33, 34 }, aid2 { 15, 21, 36, 37, 15, 18, 24, 21, 26, 29, 30, 31, 31, 33, 34, 36, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 851, 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 4 }, { 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 '00000371F07BB8000000000000000000000000006001600000003C58 B100000000005801FC00001E00000800000F2CE19E063EC6F30C1600A803357754008288203522 2008D8213E6CD80E76F2C4B59B94712866C619D8E9879CD0F30FA0000002000200004000000400 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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-2-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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-[oxo(pyridin-4-yl)methyl]-2-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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-meth yl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4' -piperidine]-2-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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-2-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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-pyridin-4-ylcarbonyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]-2-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 "cyclobutyl-[(1S)-1 '-isonicotinoyl-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline -4,4'-piperidine]-2-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/C29H34N4O4/c1-31-23-16-21(37-2)6-7-22(23)25-26(31 )24(17-34)33(28(36)19-4-3-5-19)18-29(25)10-14-32(15-11-29)27(35)20-8-12-30-13- 9-20/h6-9,12-13,16,19,24,34H,3-5,10-11,14-15,17-18H2,1-2H3/t24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HVUDRSWKJOEOFI-XMMPIXPASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "502.25800558" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H34N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.6" }, { 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)C5=CC=NC=C5) C(=O)C6CCC6)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)C5=CC=NC =C5)C(=O)C6CCC6)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 { 879, 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 "502.25800558" } }, count { heavy-atom 37, 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 } } }