49867930 -OEChem-10051722363D 53 55 0 1 0 0 0 0 0999 V2000 -3.0743 -1.7642 -0.8038 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 -0.7427 1.1110 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 -2.3373 -0.8048 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 -1.3223 1.1133 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -3.0743 0.9499 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 1.7823 -2.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 2.2494 0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -0.6099 2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 1.2357 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.8862 1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 1.0409 -1.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 2.8033 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 0.3450 0.1665 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5741 1.0109 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 1.8940 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 0.2627 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 3.5141 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 3.8834 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 2.0151 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 -0.7331 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -1.1480 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -2.1345 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 2.3376 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 0.8901 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 0.2026 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -1.5692 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 2.9325 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 -3.4868 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 2.2077 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 -1.0657 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -2.9066 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -3.8697 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -1.9570 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.1220 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 1.3813 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 2.8082 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 4.6298 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 3.4653 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 4.4076 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 4.1893 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 4.1076 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -2.6817 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 2.9278 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 0.8764 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 0.3484 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 0.7754 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8299 -0.0385 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -0.8491 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 3.9561 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -4.2549 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 2.6600 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 -3.1921 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 -4.9142 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 15 2 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 10 42 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 36 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 28 2 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 31 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 32 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > DB11870 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OJPLJFIFUQPSJR-INIZCTEOSA-N/SDF?record_type=3d > CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C2=CC=CC=C2NC1=O > InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1 > OJPLJFIFUQPSJR-INIZCTEOSA-N > C22H20F5N3O3 > 469.412 > 469.142482331 > 3 > 53 > 41.15733683706799 > 1 > 3 > 0 > 1 > 2,2-dimethyl-N'-[(10S)-9-oxo-8-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]-N-(2,2,3,3,3-pentafluoropropyl)propanediamide > 3.51 > 3.7797833243333336 > -5.31 > 1 > 3 > 0 > 11.76292829970715 > 10.854623668542521 > -4.497249429412468 > 87.30000000000001 > 109.41720000000001 > 6 > 1 > 2.28e-03 g/l > 2,2-dimethyl-N'-[(10S)-9-oxo-8-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]-N-(2,2,3,3,3-pentafluoropropyl)propanediamide > 0 $$$$