66548125 -OEChem-05201911083D 59 63 0 1 0 0 0 0 0999 V2000 1.8333 -0.4627 1.9602 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 -0.9032 0.0304 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0862 -2.5038 -0.0798 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 -1.6574 -1.9302 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -1.6724 2.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 0.7750 2.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 -2.9923 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -0.4461 -1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1072 -2.6937 -1.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -0.2045 0.7560 N 0 0 1 0 0 0 0 0 0 0 0 0 1.5431 1.7390 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 0.9858 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 0.3778 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 1.5672 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 1.7452 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 1.1399 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 3.0623 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 3.7213 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 3.7452 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 3.0108 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -1.2905 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 5.0432 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 5.0588 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 5.7065 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -0.7904 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 -1.7434 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -2.0993 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 0.2598 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -2.5675 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -1.3392 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 -2.3578 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 0.0012 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 -2.9873 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -1.7592 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5533 -1.3076 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 -2.5833 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 -1.5776 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9747 -2.0001 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 0.5186 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 -0.5621 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 0.5449 2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 2.4913 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 1.4030 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 3.2841 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 3.4590 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -2.1778 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -0.9633 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 5.5633 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 5.5739 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 6.7277 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -2.9363 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 1.2849 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -2.8888 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -0.6969 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -3.3847 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 0.8475 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 -3.6280 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -1.4415 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2341 -0.6391 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 7 36 1 0 0 0 0 7 38 1 0 0 0 0 8 37 1 0 0 0 0 8 59 1 0 0 0 0 9 37 2 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 33 36 2 0 0 0 0 33 57 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 35 37 1 0 0 0 0 M END > DB15287 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CWEFDWIKLABKBX-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=C(OC(F)(F)F)C=C1)C1=NC=C2C=CC=CC2=C1C1CC1 > InChI=1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34) > CWEFDWIKLABKBX-UHFFFAOYSA-N > C27H21F3N2O5S > 542.53 > 542.112327447 > 6 > 59 > 50.949014373589506 > 0 > 1 > 0 > 0 > 4-[(4-cyclopropylisoquinolin-3-yl)({[4-(trifluoromethoxy)phenyl]methyl})sulfamoyl]benzoic acid > 4.93 > 6.645299885000001 > -5.73 > 1 > 5 > -1 > 3.5194579721852657 > 0.6308360310330046 > 96.8 > 129.72140000000002 > 8 > 0 > 1.01e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$