118092367 -OEChem-12152013143D 64 69 0 1 0 0 0 0 0999 V2000 -4.2514 -0.9512 -1.0276 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 6.7081 0.4851 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 5.3339 1.7730 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 5.8849 -0.1576 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8885 -3.2193 -1.3400 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 0.5008 -1.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -1.4736 -2.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 0.3567 -0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -1.0474 -0.9049 N 0 0 1 0 0 0 0 0 0 0 0 0 3.6572 -0.5109 0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 0.3907 1.9297 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 2.2827 -1.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 -3.4221 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2259 -3.8856 1.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 -3.0187 2.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -0.2174 0.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2261 -1.5983 -0.2045 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9546 -0.4030 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 0.3986 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -2.2725 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -1.5252 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -2.3932 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 0.2371 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -0.6380 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 0.7907 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 0.8425 2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 2.1473 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 -2.1251 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -1.1945 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 3.1741 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 -1.8800 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -1.6042 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -1.4686 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 4.4201 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 3.5082 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 4.5987 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -2.2882 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9365 -2.1526 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 5.5602 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 -2.5624 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 -5.2835 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -2.2472 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -1.0560 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 0.5462 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -0.1620 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.4346 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -3.2780 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -1.7369 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -1.1424 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -2.5425 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -3.0658 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 -2.8287 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 1.5921 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 3.0233 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 -0.9599 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -1.3330 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -1.1719 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 3.5942 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 5.5532 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 -2.5865 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 -2.3685 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5624 -5.4535 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 -5.8785 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -5.5375 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 25 2 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 29 1 0 0 0 0 11 26 2 0 0 0 0 12 27 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 28 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 31 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 37 1 0 0 0 0 32 56 1 0 0 0 0 33 38 2 0 0 0 0 33 57 1 0 0 0 0 34 36 1 0 0 0 0 34 39 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 40 2 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 38 61 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 M END > DB16162 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HWJYJKAURRIWJM-GKVSMKOHSA-N/SDF?record_type=3d > [H][C@@]12CCN(C[C@]1(CC1=C(C2)N(N=C1)C1=CC=C(F)C=C1)C(=O)C1=CC(=CC=N1)C(F)(F)F)S(=O)(=O)C1=NN(C)N=C1 > InChI=1S/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1 > HWJYJKAURRIWJM-GKVSMKOHSA-N > C26H23F4N7O3S > 589.57 > 589.151921455 > 7 > 64 > 2.384142491174968e-05 > 53.41048891459694 > 1 > 0 > 0 > 0 > 2-[(4aR,8aS)-1-(4-fluorophenyl)-6-[(2-methyl-2H-1,2,3-triazol-4-yl)sulfonyl]-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[3,4-f]indazole-4a-carbonyl]-4-(trifluoromethyl)pyridine > 3.21 > 3.421676682333335 > -4.54 > 0 > 0 > 6 > 0 > 2.3815772167414844 > 115.86999999999999 > 152.6378 > 5 > 0 > 1.70e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$