11840934 -OEChem-10051721053D 59 61 0 1 0 0 0 0 0999 V2000 -2.2836 -0.2706 0.2361 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -3.6286 1.5032 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -1.8085 2.3276 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -2.5759 3.1138 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 2.1958 2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 1.1303 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -0.9103 -1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -0.9171 -3.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 2.4358 0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 4.0747 -1.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -0.3031 1.4911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 3.8677 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 4.5366 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 4.5428 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 4.5589 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 1.7053 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 0.2064 0.7860 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8959 -0.5074 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -1.5812 0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5716 -1.2077 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -1.4028 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 -2.4011 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 -1.0745 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -1.9086 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 -0.7338 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 -1.9891 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -0.0362 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 -1.7455 -2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 -0.5706 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 -1.0766 -2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 -1.8653 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 0.0874 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1134 -0.8272 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 5.4741 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 3.9132 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 5.4831 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 3.9320 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 5.6463 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 4.3749 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 1.9570 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 0.0738 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 4.3155 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 4.5604 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 -0.1498 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.5922 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -0.3998 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.2005 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -2.2499 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -0.8118 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -2.4307 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 -0.3130 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 -2.8032 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 0.6825 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -2.1412 -3.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 -0.0435 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 -2.5774 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5592 0.8957 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0106 -0.7308 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -0.4329 -3.6188 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 18 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 16 2 0 0 0 0 8 30 1 0 0 0 0 8 59 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 40 1 0 0 0 0 10 15 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 46 1 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 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 31 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB07589 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DWWVPKCSDHDILN-OALUTQOASA-N/SDF?record_type=3d > [H][C@@](CS(=O)(=O)CC1=CC=CC=C1)(N[C@@]([H])(C1=CC=C(O)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1 > InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1 > DWWVPKCSDHDILN-OALUTQOASA-N > C22H26F3N3O4S > 485.52 > 485.15961164 > 6 > 59 > 0.9866198185417724 > 45.693044186238446 > 1 > 4 > 0 > 0 > (2R)-N-[1-(aminomethyl)cyclopropyl]-3-phenylmethanesulfonyl-2-{[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino}propanamide > 2.32 > 1.0056055757852205 > -3.71 > 1 > 1 > 3 > 1 > 13.543961737895675 > 9.650283640573 > 8.992456006863335 > 121.51999999999998 > 116.6036 > 11 > 1 > 9.44e-02 g/l > biotin > 0 $$$$