PC-Compounds ::= { { id { id cid 60194066 }, 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 }, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 16, 19, 26, 63, 32, 33, 9, 10, 16, 11, 14, 19, 13, 20, 29, 9, 10, 11, 12, 34, 35, 36, 37, 38, 39, 13, 15, 14, 26, 40, 20, 28, 17, 24, 25, 41, 21, 22, 23, 42, 21, 30, 43, 44, 23, 45, 46, 47, 48, 27, 49, 50, 27, 51, 52, 53, 54, 55, 56, 31, 57, 58, 59, 60, 32, 61, 32, 62, 64, 65, 66 }, order { double, double, 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, 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, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 26, below 40, 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 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 107267, 10, -4 }, { 89946, 10, -4 }, { 48667, 10, -4 }, { 98606, 10, -4 }, { 117267, 10, -4 }, { 112267, 10, -4 }, { 83874, 10, -4 }, { 90945, 10, -4 }, { 72626, 10, -4 }, { 93534, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 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 }, { 82095, 10, -4 }, { 102883, 10, -4 }, { 94621, 10, -4 }, { 102592, 10, -4 }, { 118343, 10, -4 }, { 123093, 10, -4 }, { 117016, 10, -4 }, { 107517, 10, -4 }, { 77886, 10, -4 }, { 85479, 10, -4 }, { 96934, 10, -4 }, { 89341, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 95138, 10, -4 }, { 99522, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -30341, 10, -4 }, { 28801, 10, -4 }, { 33801, 10, -4 }, { -2535, 10, -4 }, { -15341, 10, -4 }, { 13801, 10, -4 }, { 16848, 10, -4 }, { -1199, 10, -4 }, { -827, 10, -3 }, { -827, 10, -3 }, { 3801, 10, -4 }, { 3801, 10, -4 }, { 13801, 10, -4 }, { 18801, 10, -4 }, { 753, 10, -4 }, { -25341, 10, -4 }, { -30341, 10, -4 }, { 18801, 10, -4 }, { 18801, 10, -4 }, { 8801, 10, -4 }, { 13801, 10, -4 }, { 18801, 10, -4 }, { 27461, 10, -4 }, { -40001, 10, -4 }, { -27753, 10, -4 }, { 28801, 10, -4 }, { -37412, 10, -4 }, { -8766, 10, -4 }, { 26353, 10, -4 }, { 7886, 10, -4 }, { -9919, 10, -4 }, { -1537, 10, -4 }, { -11651, 10, -4 }, { -3886, 10, -4 }, { -12654, 10, -4 }, { -12654, 10, -4 }, { -3886, 10, -4 }, { -2025, 10, -4 }, { 4877, 10, -4 }, { 21901, 10, -4 }, { -24194, 10, -4 }, { 23185, 10, -4 }, { 9051, 10, -4 }, { 9051, 10, -4 }, { 12695, 10, -4 }, { 20921, 10, -4 }, { 31446, 10, -4 }, { 31446, 10, -4 }, { -41605, 10, -4 }, { -45989, 10, -4 }, { -26149, 10, -4 }, { -21764, 10, -4 }, { 27724, 10, -4 }, { 34627, 10, -4 }, { -43401, 10, -4 }, { -35808, 10, -4 }, { -13743, 10, -4 }, { 28279, 10, -4 }, { 32246, 10, -4 }, { 24427, 10, -4 }, { 12947, 10, -4 }, { -15591, 10, -4 }, { 40001, 10, -4 }, { -9103, 10, -4 }, { -17303, 10, -4 }, { -142, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 14, 15, 15, 20, 28, 30, 31 }, aid2 { 13, 20, 13, 15, 26, 20, 28, 30, 31, 32, 32 } } } } } }, 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 { 79, 10, 1 } }, { 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 '00000371F07B38000000000000000000000018007881600000003C40 0000000000005801F000001E00000800000F2CE19E0632C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4F19B94702866C619D8E80798D0F30FA0000002000200004000000400 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-[(1S)-1 '-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydro pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-cyclopropyl-ethanone" }, { 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-[(1S)-1 '-[cyclobutyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dih ydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-cyclopropylethanone" }, { 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-[(1S)-1'-(cyclobutanecarbonyl)-1-(hydroxymet hyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidin e]-2-yl]-2-cyclopropylethanone" }, { 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-[(1S)-1 '-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydrop yrido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-cyclopropylethanone" }, { 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-[(1S)-1 '-cyclobutylcarbonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyr ido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-cyclopropyl-ethanone" }, { 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-[(1S)-1 '-(cyclobutanecarbonyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-c arboline-4,3'-azetidine]-2-yl]-2-cyclopropyl-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H33N3O4/c1-27-20-11-18(33-2)8-9-19(20)23-24(27 )21(12-30)29(22(31)10-16-6-7-16)15-26(23)13-28(14-26)25(32)17-4-3-5-17/h8-9,11 ,16-17,21,30H,3-7,10,12-15H2,1-2H3/t21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PKWHZNRMBNKZKL-OAQYLSRUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "451.24710654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.6" }, { 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(CC34CN(C4)C(=O)C5CCC5)C(=O)CC 6CC6)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(CC34CN(C4)C(=O)C5CCC5)C(= O)CC6CC6)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 { 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 "451.24710654" } }, count { heavy-atom 33, 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 } } }