22591684 -OEChem-05201911003D 62 65 0 0 0 0 0 0 0999 V2000 -7.0841 -1.3607 0.0643 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 -1.5786 -2.6017 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.1658 -1.9378 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 0.4607 -2.1347 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6503 -2.2167 -1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8754 -1.7618 1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 0.2263 0.4816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 2.3713 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 1.8725 0.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 1.5180 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.4193 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 0.5699 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 2.9149 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 1.0200 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 0.5173 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.8607 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 0.9686 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 1.5685 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 1.3698 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 0.1839 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3633 0.2337 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 0.5858 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -1.0891 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -0.3306 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8238 -1.0601 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -1.0151 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 -0.5269 2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6298 -2.3298 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -1.8957 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -0.8306 -1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 -1.4076 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -2.0920 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -0.4574 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.8809 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 3.6250 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 3.3089 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 0.0090 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 1.6646 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 0.8861 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -0.5270 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 3.5520 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 3.2384 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -0.0171 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 1.6506 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 2.2519 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 1.9720 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -0.5232 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 -0.2284 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6457 0.5823 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 0.9015 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 -1.3924 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -1.7772 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -1.1808 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9661 -0.6401 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1250 -0.3190 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.0016 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6959 -2.1232 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4908 -2.7644 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3332 -3.0830 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -2.4399 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 -1.5606 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4037 -2.7777 1.4992 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 21 1 0 0 0 0 1 25 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 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 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > DB15209 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ORQZQBUNAMJFCY-UHFFFAOYSA-N/SDF?record_type=3d > CCS(=O)(=O)CCCC12CCC(CC1)(CC2)C1=NN=C(N1C)C1=CC=CC=C1C(F)(F)F > InChI=1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3 > ORQZQBUNAMJFCY-UHFFFAOYSA-N > C23H30F3N3O2S > 469.57 > 469.201082881 > 4 > 62 > 48.857174846169315 > 1 > 0 > 0 > 0 > 3-{4-[3-(ethanesulfonyl)propyl]bicyclo[2.2.2]octan-1-yl}-4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole > 4.29 > 4.267790922 > -5.59 > 1 > 4 > 0 > 2.240585071728069 > 64.85 > 130.5514 > 8 > 1 > 1.21e-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 $$$$