2239 -OEChem-10051722053D 44 45 0 1 0 0 0 0 0999 V2000 1.9849 -1.9022 -0.6516 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 -3.6103 0.6451 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 0.7597 -0.3224 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.4366 -3.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 3.1343 -0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 1.2264 0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -1.2064 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7248 2.2395 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 1.2871 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 0.4391 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 0.3552 -1.8909 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3806 1.9404 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -0.1401 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 2.1163 2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -0.2062 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -2.1487 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -1.6672 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -0.8321 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -2.9471 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 -1.2321 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 0.9164 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 -0.2196 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3673 2.1343 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 2.1676 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 0.8690 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -0.5877 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 1.3622 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 2.8813 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1884 2.1843 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 1.2935 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -0.7130 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 -0.7053 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2947 -0.1155 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 1.6735 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 2.1803 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 3.1404 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 -0.2202 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 0.4531 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -0.4378 -3.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -3.5293 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -2.1963 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2067 -0.3427 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2370 3.0931 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2486 1.4921 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 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 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 M END > DB09204 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHIAIPWSVYSKJS-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O > InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) > BHIAIPWSVYSKJS-UHFFFAOYSA-N > C15H21N3O2S3 > 371.53 > 371.07959045 > 4 > 44 > 40.6619943006738 > 1 > 3 > 0 > 1 > 5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide > 2.38 > 2.537345047666667 > -4.22 > 0 > 2 > 1 > 14.488364616267905 > 13.514851801894501 > 9.83525221582378 > 88.24000000000001 > 96.71090000000001 > 8 > 1 > 2.25e-02 g/l > arotinolol > 0 $$$$