null CDK 0225161913 null 36 40 0 0 0 0 0 0 0 0999 V2000 -5.3075 2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 2.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 2.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 2.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 3.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -0.5834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4084 -0.5834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.9917 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 0.5834 -1.4084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 0.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 1.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 0.2154 0.0000 C 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 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 10 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 18 15 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 19 1 0 0 0 0 26 27 1 0 0 0 0 27 18 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 M END > CHEBI:127061 > 3-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide > 2 > C30H41N3O3 > 491.666 > 491.31479 > 0 > CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5CCOCC5 > InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28+,29-/m1/s1 > HTOXPRASVGCNJV-SSBOKUKZSA-N > LSM-38624 $$$$