466151 -OEChem-01272015263D 49 51 0 1 0 0 0 0 0999 V2000 -3.8739 2.2745 1.5030 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -1.1723 -0.7731 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -1.3476 -2.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -2.2816 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -0.8495 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4344 -2.9616 0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 1.1771 -0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 0.1261 -0.0774 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.8348 -1.9474 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1039 -0.7823 1.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 1.5361 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 0.1249 -0.3023 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7280 0.5447 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 1.9985 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 2.4775 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7915 1.4841 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 -0.9323 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -0.4689 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -1.0932 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 0.6961 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -0.5374 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 1.2520 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 0.6352 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 0.5250 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 -0.4429 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 0.8573 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 -1.0670 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 0.1750 1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -0.1527 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 0.4823 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -0.1155 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 2.2921 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 2.6593 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 2.5644 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 2.1064 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 3.4872 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 0.8959 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 2.4872 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0888 1.0298 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -1.9951 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 -2.0073 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 1.1853 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -1.0732 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 2.1654 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -3.1541 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 -0.7103 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 1.6177 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -1.8376 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 0.3882 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 45 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 9 40 1 0 0 0 0 10 27 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 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 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > DB05100 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YKPYIPVDTNNYCN-INIZCTEOSA-N/SDF?record_type=3d > CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)C1=CC=C(OC2=CC=NC=C2)C=C1 > InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1 > YKPYIPVDTNNYCN-INIZCTEOSA-N > C18H21N3O5S2 > 423.506 > 423.092262177 > 5 > 49 > 1.0001818940095288 > 41.18989003013938 > 1 > 2 > 0 > 1 > (3S)-N-hydroxy-2,2-dimethyl-4-[4-(pyridin-4-yloxy)benzenesulfonyl]thiomorpholine-3-carboxamide > 1.88 > 1.195720718666666 > -3.63 > 0 > 0 > 3 > 0 > 16.726376097469576 > 8.700281538423186 > 5.9405372665641245 > 108.83000000000001 > 105.87140000000001 > 4 > 1 > 9.86e-02 g/l > prinomastat > 0 $$$$