PC-Compounds ::= { { id { id cid 60193796 }, 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 }, element { o, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 22, 25, 70, 24, 34, 35, 33, 36, 10, 15, 24, 16, 17, 22, 14, 23, 28, 10, 11, 12, 13, 37, 38, 16, 39, 40, 17, 41, 42, 14, 19, 15, 25, 43, 44, 45, 46, 47, 20, 21, 22, 48, 23, 27, 21, 49, 50, 51, 52, 29, 26, 53, 54, 30, 31, 55, 32, 56, 57, 58, 59, 33, 60, 34, 61, 62, 35, 63, 64, 33, 65, 66, 67, 68, 69, 71, 72, 73 }, order { double, 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, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 25, below 43, 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, 72, 73 }, conformers { { x { { 63966, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 115927, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 86286, 10, -4 }, { 91286, 10, -4 }, { 72626, 10, -4 }, { 48667, 10, -4 }, { 89946, 10, -4 }, { 72626, 10, -4 }, { 98606, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 107267, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 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 }, { 82891, 10, -4 }, { 81537, 10, -4 }, { 91036, 10, -4 }, { 97112, 10, -4 }, { 92363, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 93237, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 92501, 10, -4 }, { 96486, 10, -4 }, { 111252, 10, -4 }, { 103281, 10, -4 }, { 37635, 10, -4 }, { 103281, 10, -4 }, { 111252, 10, -4 }, { 122033, 10, -4 }, { 118048, 10, -4 }, { 63966, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -3377, 10, -3 }, { 3623, 10, -3 }, { 3123, 10, -3 }, { 623, 10, -3 }, { -106, 10, -4 }, { 1623, 10, -3 }, { -1877, 10, -3 }, { 19277, 10, -4 }, { 123, 10, -3 }, { 623, 10, -3 }, { -377, 10, -3 }, { -377, 10, -3 }, { 623, 10, -3 }, { 1623, 10, -3 }, { 2123, 10, -3 }, { -1377, 10, -3 }, { -1377, 10, -3 }, { -3377, 10, -3 }, { 3183, 10, -4 }, { -4243, 10, -3 }, { -3377, 10, -3 }, { -2877, 10, -3 }, { 1123, 10, -3 }, { 2123, 10, -3 }, { 3123, 10, -3 }, { 1623, 10, -3 }, { -6337, 10, -4 }, { 28783, 10, -4 }, { 10316, 10, -4 }, { 623, 10, -3 }, { 2123, 10, -3 }, { -749, 10, -3 }, { 893, 10, -4 }, { 123, 10, -3 }, { 1623, 10, -3 }, { -9222, 10, -4 }, { 404, 10, -4 }, { 7307, 10, -4 }, { 2056, 10, -4 }, { -4846, 10, -4 }, { -4846, 10, -4 }, { 2056, 10, -4 }, { 2433, 10, -3 }, { -12693, 10, -4 }, { -19596, 10, -4 }, { -19596, 10, -4 }, { -12693, 10, -4 }, { -27781, 10, -4 }, { -46415, 10, -4 }, { -46415, 10, -4 }, { -3589, 10, -3 }, { -27664, 10, -4 }, { 30154, 10, -4 }, { 37056, 10, -4 }, { 1313, 10, -3 }, { -11314, 10, -4 }, { 30709, 10, -4 }, { 34676, 10, -4 }, { 26856, 10, -4 }, { 15376, 10, -4 }, { 7307, 10, -4 }, { 404, 10, -4 }, { 2598, 10, -3 }, { 2598, 10, -3 }, { -13161, 10, -4 }, { -3519, 10, -4 }, { -3519, 10, -4 }, { 15154, 10, -4 }, { 22056, 10, -4 }, { 4243, 10, -3 }, { -6673, 10, -4 }, { -14874, 10, -4 }, { -1177, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 13, 13, 15, 19, 19, 23, 27, 29, 32 }, aid2 { 14, 23, 14, 19, 25, 23, 27, 29, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 835, 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 '00000371F07B38000000000000000000000018000001600000003C58 9100000000005801F000001E00000800000F2CE19E0632C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4B19B96702866C619D8E807B2D0F30FA0000002000200004000000400 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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-( tetrahydropyran-4-carbonyl)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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[ 4-oxanyl(oxo)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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-met hyl-2-(oxane-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperid ine]-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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-( oxane-4-carbonyl)spiro[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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-( oxan-4-ylcarbonyl)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 "cyclopropyl-[(1S)-7-methoxy-9-methyl-1-methylol-2-(tetrahy dropyran-4-carbonyl)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/C28H37N3O5/c1-29-22-15-20(35-2)5-6-21(22)24-25(29 )23(16-32)31(27(34)19-7-13-36-14-8-19)17-28(24)9-11-30(12-10-28)26(33)18-3-4-1 8/h5-6,15,18-19,23,32H,3-4,7-14,16-17H2,1-2H3/t23-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FDZMKIRAVSNUOW-HSZRJFAPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "495.27332129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H37N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { 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)C5CC5)C(=O)C 6CCOCC6)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)C5CC5)C( =O)C6CCOCC6)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 { 842, 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 "495.27332129" } }, 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 } } }