9832447 -OEChem-10051722363D 62 66 0 1 0 0 0 0 0999 V2000 8.1986 -1.7968 -0.1953 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 0.8027 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 1.4431 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1096 1.5124 -0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5101 -3.0470 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 0.6298 1.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 -0.5871 -0.8371 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5129 -0.7471 -0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2737 -1.8879 -0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 0.6001 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5309 0.7571 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2420 -0.0047 -0.5036 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2239 -0.0930 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -0.1654 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 0.7689 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -0.2684 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 1.1601 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6219 0.9203 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2383 -0.3963 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.3034 2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7063 0.3649 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 0.7913 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 -0.2452 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 1.7943 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 0.1561 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -0.2339 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 1.8056 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9445 0.6150 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 -1.9748 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9869 -1.5114 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1982 0.2633 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1477 -1.0415 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8763 -0.6763 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0876 1.0982 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9029 -2.9042 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4277 0.7943 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8803 1.7989 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 0.3682 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8023 0.1936 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -1.2290 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -0.2817 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 1.7514 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 -0.9840 -2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 1.8613 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 2.0040 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 0.5473 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 -1.0436 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 2.5892 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -0.0093 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -1.0519 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 2.6057 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 -0.6538 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 -1.0415 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1109 2.1168 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0520 -3.6340 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9236 -3.1113 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6529 -3.0618 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2978 1.8325 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6694 0.2051 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2762 0.7770 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2490 -2.8346 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1202 -1.5581 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 21 2 0 0 0 0 5 29 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 8 29 1 0 0 0 0 8 52 1 0 0 0 0 9 32 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 25 1 0 0 0 0 19 25 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 31 36 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > DB11894 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JCYNMRJCUYVDBC-UHFFFAOYSA-N/SDF?record_type=3d > CN1C(COC2=CC=C(CC3SC(=O)NC3=O)C=C2)=NC2=CC=C(OC3=CC(C)=C(N)C(C)=C3)C=C12 > InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33) > JCYNMRJCUYVDBC-UHFFFAOYSA-N > C27H26N4O4S > 502.59 > 502.167476507 > 5 > 62 > 54.46388151887974 > 1 > 2 > 0 > 0 > 5-[(4-{[6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1H-1,3-benzodiazol-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione > 4.47 > 4.795432920333333 > -4.92 > 1 > 5 > 0 > 16.66867254584719 > 7.61436126969841 > 4.864715359413074 > 108.47 > 139.88609999999997 > 7 > 0 > 5.99e-03 g/l > 5-[(4-{[6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1,3-benzodiazol-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione > 0 $$$$