49870909 -OEChem-07152211253D 53 57 0 0 0 0 0 0 0999 V2000 -7.7642 0.2453 -1.5097 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0361 -1.5118 -0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -1.2874 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 2.4936 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 -1.5860 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 0.2190 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 2.4886 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -2.2833 -0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 0.3864 0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 -0.0878 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 0.1355 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 1.5398 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 -1.4645 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8068 -1.2469 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 1.7155 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -0.5252 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 1.4378 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 0.9379 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -0.1071 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 2.6670 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -1.8539 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 1.0773 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 -0.6175 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 0.1107 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 0.0325 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -1.2659 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -2.5907 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 -1.9551 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 1.6131 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8912 -0.4778 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7900 1.7612 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1127 0.6690 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -0.0886 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 0.3000 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9956 0.8976 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1909 2.3378 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 1.6776 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8261 -1.6686 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -2.2598 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -2.0342 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 -1.2913 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 0.1084 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 3.4529 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 1.8860 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 3.0496 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 1.1420 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 -0.6475 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 0.9360 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -3.2151 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -3.6214 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -2.5194 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2708 1.8868 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4321 2.6224 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 26 2 0 0 0 0 4 29 2 0 0 0 0 5 30 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 8 49 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > DB16821 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AREYWCZYVPSHGS-NVMNQCDNSA-N/SDF?record_type=3d > O=C1CSC(=O)N1CC1=CC2=C(NC(=O)\C2=C/C2=CC(CN3CCOCC3)=CN2)C=C1 > InChI=1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,23H,3-6,11-13H2,(H,24,28)/b18-9- > AREYWCZYVPSHGS-NVMNQCDNSA-N > C22H22N4O4S > 438.5 > 438.136176378 > 5 > 53 > 1.0084533141501928 > 46.18557535931048 > 1 > 2 > 0 > 1 > 3-{[(3Z)-3-({4-[(morpholin-4-yl)methyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-2,3-dihydro-1H-indol-5-yl]methyl}-1,3-thiazolidine-2,4-dione > 1.88 > 1.6851508060000002 > -3.58 > 0 > 1 > 5 > 0 > 14.568744158567851 > 11.279046922979248 > 6.70331464251595 > 94.74000000000001 > 120.97569999999999 > 5 > 1 > 1.15e-01 g/l > 3-{[(3Z)-3-{[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene}-2-oxo-1H-indol-5-yl]methyl}-1,3-thiazolidine-2,4-dione > 0 $$$$