null CDK 0224162315 null 44 48 0 0 0 0 0 0 0 0999 V2000 -0.9962 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -3.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -1.5229 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 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 14 15 1 0 0 0 0 15 7 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 11 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 38 1 0 0 0 0 41 44 1 0 0 0 0 M END > CHEBI:101109 > 3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide > 2 > C34H43N5O4S > 617.804 > 617.30358 > 0 > CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCN(CC5)C > InChI=1S/C34H43N5O4S/c1-34(2,3)44(43)39-22-27-21-28(33(42)38-16-14-37(6)15-17-38)35-31(30(27)29(39)13-18-40)25-11-7-9-23(19-25)24-10-8-12-26(20-24)32(41)36(4)5/h7-12,19-21,29,40H,13-18,22H2,1-6H3/t29-,44-/m0/s1 > JAGKHPQTGSVHMY-RGLUPAHUSA-N > LSM-12478 $$$$