9956726 -OEChem-02082014563D 54 56 0 0 0 0 0 0 0999 V2000 1.7513 1.1328 -0.6497 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6808 -1.8060 0.3632 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 -3.4908 -0.0705 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0017 -2.1558 -1.6727 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 -0.8583 -0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0216 -3.7263 1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2618 -2.4303 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 3.5160 0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 2.2421 -1.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 1.8817 1.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 -1.9319 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 1.6976 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -2.8032 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 -1.3306 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -0.0169 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 2.6156 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 1.9690 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 0.5670 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1787 -2.6975 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 1.1096 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -0.2922 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 2.2342 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 0.2892 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 1.1198 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 2.5285 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 2.7333 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 0.5484 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -0.7711 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 -1.3158 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -0.2545 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -1.5740 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 3.4443 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 -2.1741 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -2.3255 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -3.0857 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 -3.7351 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 -2.1049 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 -0.8687 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 -0.5808 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 3.6499 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 2.6057 -2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 2.8508 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 0.3462 -3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5345 1.3480 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 -1.1550 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 1.5802 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 1.3716 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -1.0428 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3796 -0.0373 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -2.4024 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 3.1077 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 3.4881 3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 4.4602 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8638 -4.2037 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 54 1 0 0 0 0 7 19 2 0 0 0 0 8 26 2 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 10 24 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 32 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > DB07215 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ILUPZUOBHCUBKB-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(SC(=N1)C1=CC=C(C=C1)C(F)(F)F)C(=O)NCC1=CC=C(OC(C)(C)C(O)=O)C=C1 > InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31) > ILUPZUOBHCUBKB-UHFFFAOYSA-N > C23H21F3N2O4S > 478.484 > 478.117412475 > 5 > 54 > -0.9993976343593665 > 47.06021323892686 > 1 > 2 > 0 > 1 > 2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid > 4.75 > 4.919098564666667 > -5.92 > 1 > -1 > 3 > -1 > 14.11085732659765 > 3.7801780486651326 > 0.9266636735266052 > 88.52000000000001 > 127.05999999999999 > 8 > 1 > 5.82e-04 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$