9911502 -OEChem-02082015003D 50 52 0 1 0 0 0 0 0999 V2000 6.9236 3.9383 -0.4538 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -2.7075 -0.7708 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 1.8842 -1.2186 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.0505 -0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7979 0.8518 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 1.7658 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -2.9546 -2.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -3.8296 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -0.4675 1.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 -1.7549 -0.6734 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 1.1110 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -1.6503 0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6547 -0.3908 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 0.0004 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -0.0335 1.5328 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2565 -1.4422 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 1.0312 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 0.5244 2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 0.3425 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 2.1128 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 -0.2055 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 1.4883 -2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -1.6892 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 -0.5288 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 0.4273 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 0.3279 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 1.4866 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 2.4126 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -2.5467 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.5559 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 0.4123 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.0827 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 -0.5216 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 -0.9212 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -0.9227 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.4571 3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 0.7591 3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 -0.1952 3.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 -0.4631 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 1.0559 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4193 2.8931 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 2.5723 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8724 -0.9629 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3897 -0.6744 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9402 2.2614 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 0.7534 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -2.0191 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.2783 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -0.5126 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2534 1.6277 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 17 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 M END > DB07278 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ACEFOQMQINFMRW-DYCFVMESSA-N/SDF?record_type=3d > C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\C2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1 > InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1 > ACEFOQMQINFMRW-DYCFVMESSA-N > C17H22ClN3O5S2 > 447.957 > 447.068939916 > 5 > 50 > -0.0065210702409672335 > 44.428681012601885 > 1 > 1 > 0 > 1 > (1E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethene-1-sulfonamide > 0.70 > 0.3942759363333336 > -3.56 > 0 > 0 > 3 > 0 > 15.875898411126368 > 9.182839862105272 > -3.144792772562587 > 96.02000000000001 > 105.35419999999998 > 5 > 1 > 1.22e-01 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$