9547943 -OEChem-10051721163D 52 53 0 1 0 0 0 0 0999 V2000 -0.7709 -0.7280 0.3424 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 4.2782 1.6138 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 4.3818 -0.5233 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 -0.4803 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 3.1280 -1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 0.4916 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -1.9161 -0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 0.3010 2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 2.3595 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -2.7872 -1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 1.4511 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -3.9339 0.7471 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -5.5365 -0.8158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -1.1639 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -1.5777 0.9396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1982 -0.3308 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 1.5833 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 2.5735 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 1.9578 -2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 2.9018 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 0.0573 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.4125 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -2.8126 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 1.3858 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1654 -0.9266 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 1.7301 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1986 -0.5821 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 0.7462 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -5.2325 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 3.6688 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 -5.4002 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -0.2793 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 -1.9643 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.8547 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 0.4756 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -1.2138 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 2.3808 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 0.6661 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 2.3599 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 3.4236 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 1.1397 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 2.1761 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 3.8129 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 2.0935 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0457 -1.9656 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -3.8599 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 2.7460 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 -1.3484 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 1.0127 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -5.3444 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -5.9830 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 3.7026 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 8 22 2 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 10 23 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 29 1 0 0 0 0 12 46 1 0 0 0 0 13 31 3 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > DB08195 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YKWHKILAGONYKL-HNNXBMFYSA-N/SDF?record_type=3d > [H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N > InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1 > YKWHKILAGONYKL-HNNXBMFYSA-N > C18H21F2N3O7S > 461.437 > 461.106827141 > 7 > 52 > -6.172125166199825e-05 > 40.87893166382606 > 1 > 1 > 0 > 1 > (1R)-1-[(cyanomethyl)carbamoyl]-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate > 0.95 > -0.21409844533333333 > -3.16 > 0 > 0 > 2 > 0 > 18.463447618132395 > 11.209538418230395 > -4.099520031353088 > 135.03 > 101.63920000000002 > 10 > 1 > 3.20e-01 g/l > biotin > 0 $$$$