44129631 -OEChem-10051721183D 57 60 0 1 0 0 0 0 0999 V2000 -2.0583 -1.6454 -1.2876 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -1.5683 0.4498 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -3.0925 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -0.8827 -2.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -2.0514 1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -2.4339 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -1.1804 -0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.0921 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 1.9747 -1.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0414 0.5512 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.2090 -0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2162 1.9770 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 0.5266 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7078 2.2510 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1929 1.3089 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 0.2934 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 -0.1638 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 -1.0384 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 0.2604 1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -1.4666 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 -1.0220 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -0.1603 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 0.6086 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 -0.1301 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 2.0183 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 1.2939 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 0.3303 2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 3.3246 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 -0.1505 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 0.8857 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 2.6866 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 2.0939 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 -0.4891 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5040 1.0331 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 3.3004 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2425 2.0367 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9513 0.6273 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6507 1.8550 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 -0.3203 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 1.3316 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 -1.8788 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 0.9245 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -2.1389 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 0.7008 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 0.0419 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 -0.7368 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -0.5843 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 2.5013 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 2.6083 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 1.8515 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 1.2410 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -0.4859 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 0.8608 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 1.0528 3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0584 3.2883 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 3.9518 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 3.8154 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 7 11 1 0 0 0 0 7 41 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 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 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > DB08305 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KQAGZLQCEURCKJ-QGZVFWFLSA-N/SDF?record_type=3d > [H][C@@]1(CC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1 > InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1 > KQAGZLQCEURCKJ-QGZVFWFLSA-N > C19H29N3O4S2 > 427.581 > 427.159947811 > 5 > 57 > 0.07545824915648884 > 46.1983206242938 > 1 > 1 > 0 > 1 > (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1lambda6,2-benzothiazine-1,1-dione > 0.92 > 1.9862467003333335 > -3.39 > 0 > 0 > 4 > 0 > 9.842791483964309 > 5.92063194597485 > 86.78999999999999 > 110.27899999999997 > 2 > 1 > 1.74e-01 g/l > biotin > 0 $$$$