11688894 -OEChem-10051811373D 51 53 0 1 0 0 0 0 0999 V2000 -5.5183 2.0778 -0.9065 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 0.2047 0.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 1.2762 -1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 -2.0126 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 -1.2841 0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 0.1121 0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2237 -1.3848 -1.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -0.7868 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 0.0923 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -1.9658 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 0.1298 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 0.0198 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -1.4458 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 0.6473 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.5370 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 0.6045 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -0.1837 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -0.7903 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -0.3022 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6210 1.5684 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 0.9969 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 2.0641 0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9752 0.6264 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7134 0.1062 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 -0.9074 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 -2.6445 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -2.5635 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -0.4049 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 1.0165 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.9019 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5967 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 -1.8734 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -1.8115 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 0.3577 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 1.7451 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 0.1627 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.6317 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -1.8173 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 0.3711 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 0.4901 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 -1.0275 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 1.8507 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 1.9159 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 0.9957 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 1.1694 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 3.0714 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0187 1.7211 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4349 0.2279 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -0.9868 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2534 0.4817 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7634 0.4109 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 25 3 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > DB06127 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AKFNKZFJBFQFAA-DIOPXHOYSA-N/SDF?record_type=3d > [H][C@@]1(F)CN(C(=O)CNC23CCC(CC2)(CC3)C(=O)OCC)[C@@]([H])(C1)C#N > InChI=1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3/t13-,14-,17?,18?/m0/s1 > AKFNKZFJBFQFAA-DIOPXHOYSA-N > C18H26FN3O3 > 351.422 > 351.195819872 > 4 > 51 > 37.172607465962244 > 1 > 1 > 0 > 1 > ethyl 4-({2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)bicyclo[2.2.2]octane-1-carboxylate > 0.82 > 0.7981302979999996 > -3.08 > 1 > 3 > 1 > 9.461012105531015 > 82.43 > 88.4014 > 6 > 1 > 2.94e-01 g/l > ethyl 4-({2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)bicyclo[2.2.2]octane-1-carboxylate > 0 $$$$