null CDK 0225161916 null 35 39 0 0 0 0 0 0 0 0999 V2000 3.4001 1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 1.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 2.2334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9917 2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 2.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 3.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 4.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 3.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7639 5.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 5.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 5.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 5.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 4.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 2.2334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5834 1.4084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 0.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 2.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 3.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 4.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 4.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 4.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 5.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 5.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 6.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 7.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 4 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 18 22 1 6 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 32 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > CHEBI:129022 > 3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-phenylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile > 2 > C30H31N3O2 > 465.587 > 465.24163 > 0 > C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N > InChI=1S/C30H31N3O2/c31-19-23-9-6-10-26(17-23)24-11-13-25(14-12-24)30-27-20-32(15-4-5-16-33(27)28(30)21-34)29(35)18-22-7-2-1-3-8-22/h1-3,6-14,17,27-28,30,34H,4-5,15-16,18,20-21H2/t27-,28-,30+/m0/s1 > MZHQLKQQZJHEDF-TWLDFKIOSA-N > LSM-40574 $$$$