9848499 -OEChem-12152013033D 59 63 0 0 0 0 0 0 0999 V2000 -4.0668 -3.9169 -1.7757 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 0.6293 0.4227 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 1.2217 0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9984 -0.6543 0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 1.3741 1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6903 0.6953 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -0.5668 -1.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 2.4159 -0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 0.6386 -0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 0.7767 -0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 2.9432 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 1.1310 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 1.9763 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 0.1039 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 3.3720 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 2.8276 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 2.5802 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 2.0642 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -0.2712 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 0.0189 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -1.0464 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -0.4231 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -1.4724 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -1.4888 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7512 -0.8951 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 -1.8791 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 -2.4130 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -2.7779 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5531 -2.1181 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9856 1.2651 1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 0.7281 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 -3.1967 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -3.6424 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 3.1293 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 3.9003 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 0.6745 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 1.2563 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 1.9082 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 2.3961 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -0.8025 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -0.1515 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 3.5898 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 4.3216 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 1.9504 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 3.5916 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 1.8796 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 3.5213 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 2.8009 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 1.9268 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 -1.7380 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 -1.5340 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -3.1320 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -2.8310 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 0.6873 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 2.3084 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0888 0.8088 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 1.2790 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 -3.8886 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -4.6733 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 25 1 0 0 0 0 4 31 1 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 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 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 26 32 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 28 33 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > DB16040 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LYXKFNHUJJDTIA-UHFFFAOYSA-N/SDF?record_type=3d > ClC1=CC(N2CCN(CCCCN3C(=O)C4=C(C=CC=C4)S3(=O)=O)CC2)=C2OCCOC2=C1 > InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2 > LYXKFNHUJJDTIA-UHFFFAOYSA-N > C23H26ClN3O5S > 491.99 > 491.1281698 > 7 > 59 > 0.6272979582310695 > 51.35014474123314 > 1 > 0 > 0 > 0 > 2-{4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl}-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione > 2.99 > 3.123873501333332 > -3.82 > 1 > 1 > 5 > 1 > 7.226112118527459 > 79.39 > 127.1309 > 6 > 1 > 7.41e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$