72192163 -OEChem-09072320083D 63 68 0 1 0 0 0 0 0999 V2000 3.5695 -2.3597 -0.9163 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1126 4.6401 -2.1429 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7048 3.5410 -0.5761 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 3.5970 1.3422 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 2.5895 1.1645 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -3.7709 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 -2.6832 -2.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -3.3075 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 -1.8319 -0.8516 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2249 1.2708 1.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 1.1416 2.4433 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -2.6283 -1.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -1.4452 0.5172 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4012 -1.5913 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -0.4971 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -1.0699 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -0.6738 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -0.7278 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -0.1597 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 -2.7762 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 0.4305 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 0.5055 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 0.2687 2.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -2.8703 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -0.8574 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 2.1221 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 -3.1882 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 0.0349 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -0.5637 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 1.6123 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 3.4823 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -3.2629 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4275 1.2208 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 0.6223 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 -2.7100 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 1.5146 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -3.0207 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 2.4628 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 4.3329 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 3.8232 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 2.7827 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -0.6691 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -2.4122 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -0.5292 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 -1.9578 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -1.6044 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 0.1389 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -0.9091 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.2329 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 1.0752 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -0.0094 3.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -3.3964 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -0.1723 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -1.2425 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5552 0.5535 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 3.8975 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 -3.5131 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 1.9024 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 0.8430 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -2.5107 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0482 -3.0732 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 2.0659 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8347 5.3923 0.0126 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 25 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 20 2 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 26 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 12 35 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 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 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 52 1 0 0 0 0 28 33 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 54 1 0 0 0 0 30 38 1 0 0 0 0 30 55 1 0 0 0 0 31 39 2 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 57 1 0 0 0 0 33 36 2 0 0 0 0 33 58 1 0 0 0 0 34 36 1 0 0 0 0 34 59 1 0 0 0 0 35 37 1 0 0 0 0 35 60 1 0 0 0 0 36 41 1 0 0 0 0 37 61 1 0 0 0 0 38 40 2 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 M END > DB18025 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VXOBXKQLNWYQPQ-NDEPHWFRSA-N/SDF?record_type=3d > FC1=CC=C(C=C1)N1N=CC2=C1C=C1CCN(C[C@]1(C2)C(=O)C1=CC=CC=N1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F > InChI=1S/C29H22F4N4O3S/c30-22-6-8-23(9-7-22)37-26-15-21-12-14-36(41(39,40)24-10-4-20(5-11-24)29(31,32)33)18-28(21,16-19(26)17-35-37)27(38)25-3-1-2-13-34-25/h1-11,13,15,17H,12,14,16,18H2/t28-/m1/s1 > VXOBXKQLNWYQPQ-NDEPHWFRSA-N > C29H22F4N4O3S > 582.57 > 582.13487441 > 5 > 63 > 1.9676825941025609 > 54.23113269831374 > 1 > 0 > 0 > 0 > 2-[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)benzenesulfonyl]-1H,4H,4aH,5H,6H,7H,8H-pyrido[3,4-f]indazole-4a-carbonyl]pyridine > 4.908087194000001 > 0 > 0 > 6 > 0 > 2.6061789231750874 > 85.16000000000001 > 145.18829999999997 > 5 > 0 > 2-[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)benzenesulfonyl]-4H,5H,7H,8H-pyrido[3,4-f]indazole-4a-carbonyl]pyridine > 0 $$$$