133083036 -OEChem-05022314083D 61 64 0 1 0 0 0 0 0999 V2000 -2.5234 -6.1878 -0.8783 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 2.3477 -1.4367 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 0.7569 1.6423 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 2.4342 2.7600 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 1.8788 3.0837 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 0.7464 0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -2.0956 1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 2.8904 1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -0.2510 2.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 2.7704 -2.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 3.3390 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -1.3477 0.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.8217 -3.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.1921 -0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0113 0.5104 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 0.0868 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -2.4441 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 1.2211 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 1.4036 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 -0.5953 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 0.2792 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -2.8339 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 1.7280 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -3.2116 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 0.3745 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 1.1339 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 2.0706 -2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 -0.8055 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 2.3974 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0101 -0.0458 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 0.9239 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 2.5650 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -3.9915 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 -4.3693 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 -4.7592 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 1.4802 -2.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -2.5677 2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0637 1.9771 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 0.5610 2.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.0834 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -1.9817 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -0.2148 -3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 0.7998 -4.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 1.6040 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -2.9240 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 0.5651 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 2.2012 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -1.5599 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1849 1.5300 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 3.0871 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -4.3440 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -4.9578 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 2.1910 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 1.0801 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 0.6774 -3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -3.5427 3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -2.5662 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -1.8603 3.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6257 0.2650 3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 1.6213 2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 0.3781 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 2 26 1 0 0 0 0 2 36 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 16 2 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 29 1 0 0 0 0 8 38 1 0 0 0 0 9 30 1 0 0 0 0 9 39 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 28 2 0 0 0 0 21 42 1 0 0 0 0 22 33 1 0 0 0 0 23 29 2 0 0 0 0 23 44 1 0 0 0 0 24 34 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 35 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 36 53 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > DB17734 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QNOPDDHSGQQLCV-DEOSSOPVSA-N/SDF?record_type=3d > COC1=CC(N[C@H](C(=O)C2=CNC3=CC=C(OC(F)(F)F)C=C23)C2=CC=C(Cl)C=C2OC)=CC(=C1)S(C)(=O)=O > InChI=1S/C26H22ClF3N2O6S/c1-36-17-9-15(10-18(11-17)39(3,34)35)32-24(19-6-4-14(27)8-23(19)37-2)25(33)21-13-31-22-7-5-16(12-20(21)22)38-26(28,29)30/h4-13,24,31-32H,1-3H3/t24-/m0/s1 > QNOPDDHSGQQLCV-DEOSSOPVSA-N > C26H22ClF3N2O6S > 582.98 > 582.0839198 > 7 > 61 > 0.967530913261728 > 54.30416960753655 > 0 > 2 > 0 > 0 > (2S)-2-(4-chloro-2-methoxyphenyl)-2-[(3-methanesulfonyl-5-methoxyphenyl)amino]-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-one > 5.273559972333333 > 1 > 0 > 4 > 0 > 106.72 > 136.403 > 10 > 0 > (2S)-2-(4-chloro-2-methoxyphenyl)-2-[(3-methanesulfonyl-5-methoxyphenyl)amino]-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone > 0 $$$$