PC-Compounds ::= { { id { id cid 60187465 }, 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 { f, 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, 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, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 28, 19, 54, 18, 26, 34, 9, 10, 18, 11, 14, 17, 13, 16, 21, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 13, 15, 14, 19, 41, 16, 20, 23, 24, 42, 43, 22, 44, 45, 25, 46, 47, 48, 49, 27, 50, 51, 26, 52, 28, 29, 26, 53, 30, 55, 56, 31, 32, 57, 58, 59, 60, 33, 61, 33, 62, 63, 64, 65, 66 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 19, below 41, 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 { { 89946, 10, -4 }, { 81286, 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 }, { 48667, 10, -4 }, { 89946, 10, -4 }, { 72626, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 81286, 10, -4 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 98606, 10, -4 }, { 107267, 10, -4 }, { 89946, 10, -4 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 7518, 10, -3 }, { 79166, 10, -4 }, { 107267, 10, -4 }, { 86846, 10, -4 }, { 95316, 10, -4 }, { 93046, 10, -4 }, { 107267, 10, -4 }, { 121296, 10, -4 }, { 121296, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 1471, 10, -4 }, { 36471, 10, -4 }, { -27671, 10, -4 }, { 135, 10, -4 }, { -12671, 10, -4 }, { 16471, 10, -4 }, { 19518, 10, -4 }, { 1471, 10, -4 }, { -56, 10, -2 }, { -56, 10, -2 }, { 6471, 10, -4 }, { 6471, 10, -4 }, { 16471, 10, -4 }, { 21471, 10, -4 }, { 3424, 10, -4 }, { 11471, 10, -4 }, { 21471, 10, -4 }, { -22671, 10, -4 }, { 31471, 10, -4 }, { -6096, 10, -4 }, { 29024, 10, -4 }, { -27671, 10, -4 }, { 10556, 10, -4 }, { 16471, 10, -4 }, { -7249, 10, -4 }, { 1134, 10, -4 }, { -37671, 10, -4 }, { 6471, 10, -4 }, { 21471, 10, -4 }, { -42671, 10, -4 }, { 1471, 10, -4 }, { 16471, 10, -4 }, { 6471, 10, -4 }, { -8981, 10, -4 }, { -1216, 10, -4 }, { -9984, 10, -4 }, { -9984, 10, -4 }, { -1216, 10, -4 }, { 645, 10, -4 }, { 7548, 10, -4 }, { 24571, 10, -4 }, { 26221, 10, -4 }, { 26221, 10, -4 }, { 37297, 10, -4 }, { 30394, 10, -4 }, { -11073, 10, -4 }, { 3095, 10, -3 }, { 34917, 10, -4 }, { 27098, 10, -4 }, { -28748, 10, -4 }, { -21845, 10, -4 }, { 15617, 10, -4 }, { -1292, 10, -3 }, { 42671, 10, -4 }, { -36594, 10, -4 }, { -43497, 10, -4 }, { 27671, 10, -4 }, { -4804, 10, -3 }, { -45771, 10, -4 }, { -37302, 10, -4 }, { -4729, 10, -4 }, { 19571, 10, -4 }, { 3371, 10, -4 }, { -6432, 10, -4 }, { -14633, 10, -4 }, { -11529, 10, -4 } }, 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, 16, 20, 23, 24, 24, 25, 28, 29, 31, 32 }, aid2 { 13, 16, 13, 15, 19, 16, 20, 23, 25, 26, 28, 29, 26, 31, 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 { 732, 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 '00000371F07B31000000000000000000000000005801600000003C60 8000000000005801F400001F00000800000E2CE19E0E32C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4F19B94702866C619D8E80790D0F30FA0000002000200004000000400 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)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-met hoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1 '-yl]butan-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-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-met hoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]yl]-1-butanone" }, { 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)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl )-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]- 1'-yl]butan-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-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-met hoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1 '-yl]butan-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-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-met hoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1 '-yl]butan-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-[(1S)-2-(2-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-s piro[1,3-dihydro-beta-carboline-4,3'-azetidine]-1'-yl]butan-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/C27H32FN3O3/c1-4-7-24(33)31-16-27(17-31)15-30(13- 18-8-5-6-9-21(18)28)23(14-32)26-25(27)20-11-10-19(34-3)12-22(20)29(26)2/h5-6,8 -12,23,32H,4,7,13-17H2,1-3H3/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 "SOJPOESEEXJHAY-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 { 27, 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 "465.24277005" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H32FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC= CC=C5F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC 5=CC=CC=C5F" }, { 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 { 579, 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 "465.24277005" } }, count { heavy-atom 34, 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 } } }