11452716 -OEChem-10051722573D 49 50 0 1 0 0 0 0 0999 V2000 -3.0974 -2.9157 -0.9384 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 1.4983 0.4523 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 1.8219 1.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 2.3549 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -0.1368 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0743 1.7514 -0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 0.8020 0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 -2.3197 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -0.1052 0.0799 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.1995 1.1181 -0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6515 -1.9954 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 -0.4678 0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5315 -0.6529 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 -2.1692 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -2.5111 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 -2.3469 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 0.1803 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 1.2901 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 2.0176 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 0.4024 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 1.8533 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 0.2381 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 0.9635 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 0.9933 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 0.1699 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1915 -0.5062 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -1.3280 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 -0.0404 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -0.3094 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -0.2954 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -2.5458 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 -2.5092 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -2.2918 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -2.0404 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -3.5944 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 -2.0843 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 -3.4177 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5365 -1.8097 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 1.3354 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 2.7220 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -0.1674 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 2.4576 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -0.4568 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 1.8283 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 0.6971 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 2.0513 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 -0.7254 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5165 -1.8366 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3006 -1.8632 1.2152 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 9 1 0 0 0 0 2 18 1 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 44 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 27 1 0 0 0 0 8 49 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 39 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 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 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 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 3 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > DB13020 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MAVDNGWEBZTACC-HNNXBMFYSA-N/SDF?record_type=3d > CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)C1=CC=C(OCC#CCO)C=C1 > InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1 > MAVDNGWEBZTACC-HNNXBMFYSA-N > C17H22N2O6S2 > 414.49 > 414.091928784 > 6 > 49 > 41.21826582206043 > 1 > 3 > 0 > 1 > (3S)-N-hydroxy-4-{4-[(4-hydroxybut-2-yn-1-yl)oxy]benzenesulfonyl}-2,2-dimethylthiomorpholine-3-carboxamide > 1.23 > 0.5391766796666666 > -4.00 > 0 > 2 > 0 > 14.24096948607114 > 8.699523155020376 > -3.130178238972377 > 116.17 > 103.10640000000001 > 6 > 1 > 4.16e-02 g/l > (3S)-N-hydroxy-4-{4-[(4-hydroxybut-2-yn-1-yl)oxy]benzenesulfonyl}-2,2-dimethylthiomorpholine-3-carboxamide > 0 $$$$