PC-Compounds ::= { { id { id cid 60187454 }, 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, 2, 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, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 16, 22, 61, 29, 35, 34, 36, 9, 10, 16, 11, 14, 21, 13, 18, 25, 9, 10, 11, 12, 37, 38, 39, 40, 41, 42, 13, 15, 14, 22, 43, 18, 24, 17, 19, 20, 44, 26, 23, 45, 46, 23, 47, 48, 27, 49, 50, 51, 52, 53, 54, 28, 55, 56, 57, 58, 29, 59, 30, 31, 29, 60, 32, 62, 33, 63, 34, 64, 34, 65, 66, 67, 68, 69, 70, 71 }, order { 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, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 22, 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 }, conformers { { x { { 63966, 10, -4 }, { 81286, 10, -4 }, { 2411, 10, -3 }, { 124587, 10, -4 }, { 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 }, { 48667, 10, -4 }, { 83874, 10, -4 }, { 90945, 10, -4 }, { 89946, 10, -4 }, { 72626, 10, -4 }, { 93534, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 98606, 10, -4 }, { 115927, 10, -4 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 133248, 10, -4 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 82095, 10, -4 }, { 77886, 10, -4 }, { 85479, 10, -4 }, { 96934, 10, -4 }, { 89341, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 95138, 10, -4 }, { 99522, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 107267, 10, -4 }, { 93237, 10, -4 }, { 121296, 10, -4 }, { 107267, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 136348, 10, -4 }, { 138617, 10, -4 }, { 130148, 10, -4 } }, y { { -30341, 10, -4 }, { 33801, 10, -4 }, { -2535, 10, -4 }, { -1199, 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 }, { 8801, 10, -4 }, { -40001, 10, -4 }, { -27753, 10, -4 }, { 18801, 10, -4 }, { 28801, 10, -4 }, { -37412, 10, -4 }, { -8766, 10, -4 }, { 26353, 10, -4 }, { 7886, 10, -4 }, { 13801, 10, -4 }, { -9919, 10, -4 }, { -1537, 10, -4 }, { 18801, 10, -4 }, { 3801, 10, -4 }, { 13801, 10, -4 }, { -1199, 10, -4 }, { 3801, 10, -4 }, { -11651, 10, -4 }, { 3801, 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 }, { -41605, 10, -4 }, { -45989, 10, -4 }, { -26149, 10, -4 }, { -21764, 10, -4 }, { 2355, 10, -3 }, { 2355, 10, -3 }, { 34627, 10, -4 }, { 27724, 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 }, { 25001, 10, -4 }, { 701, 10, -4 }, { 16901, 10, -4 }, { -7399, 10, -4 }, { -9103, 10, -4 }, { -17303, 10, -4 }, { -142, 10, -2 }, { -1569, 10, -4 }, { 6901, 10, -4 }, { 917, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 14, 15, 15, 18, 24, 26, 27, 27, 28, 30, 31, 32, 33 }, aid2 { 13, 18, 13, 15, 22, 18, 24, 26, 28, 29, 30, 31, 29, 32, 33, 34, 34 } } } } } }, 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 { 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 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 6 }, { 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 '00000371F07B38000000000000000000000000007881600000003C60 8000000000005801F400001E00000800000F2CE19E0632C6F30C1600A803257254008288202122 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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxy phenyl)methyl]-9-methyl-spiro[1,3-dihydropyrido[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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxy phenyl)methyl]-9-methyl-1'-spiro[1,3-dihydropyrido[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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4- methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-a zetidine]-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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxy phenyl)methyl]-9-methylspiro[1,3-dihydropyrido[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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxy phenyl)methyl]-9-methyl-spiro[1,3-dihydropyrido[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 "cyclobutyl-[(1S)-7-methoxy-9-methyl-1-methylol-2-p-anisyl- spiro[1,3-dihydro-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/C29H35N3O4/c1-30-24-13-22(36-3)11-12-23(24)26-27( 30)25(15-33)31(14-19-7-9-21(35-2)10-8-19)16-29(26)17-32(18-29)28(34)20-5-4-6-2 0/h7-13,20,25,33H,4-6,14-18H2,1-3H3/t25-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MGRGLNPUNWRIIF-RUZDIDTESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 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 "CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)C5CCC5)CC6=CC= C(C=C6)OC)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)CC6 =CC=C(C=C6)OC)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 { 672, 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 "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 } } }