null CDK 0224162238 null 40 43 0 0 0 0 0 0 0 0999 V2000 4.7812 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 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 0.6979 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 0.8555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 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 -0.1712 1.5229 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -1.3268 0.0000 O 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 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -2.6021 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 3 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 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 13 14 2 0 0 0 0 14 6 1 0 0 0 0 15 11 1 1 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 10 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 8 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 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 28 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 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 32 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 38 40 1 0 0 0 0 M END > CHEBI:98064 > (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > 2 > C31H38N4O4S > 562.725 > 562.26138 > 0 > CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C > InChI=1S/C31H38N4O4S/c1-7-32-29(37)25-18-24-19-35(40(39)31(2,3)4)26(14-15-36)27(24)28(33-25)22-12-8-10-20(16-22)21-11-9-13-23(17-21)30(38)34(5)6/h8-13,16-18,26,36H,7,14-15,19H2,1-6H3,(H,32,37)/t26-,40-/m0/s1 > TYBSUWGSJMEJTO-YKPJRVAWSA-N > LSM-9443 $$$$