11840930 -OEChem-10051721043D 58 60 0 1 0 0 0 0 0999 V2000 -2.4213 0.5291 -1.1823 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -4.0340 1.3189 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -2.5250 2.6561 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -2.8924 2.6116 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 -1.4670 -2.5152 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 2.3408 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 1.9736 -1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -0.0912 -2.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 -1.4657 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 2.4034 0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 4.4270 -1.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -0.4680 1.2984 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -0.1361 -0.9403 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 3.7705 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 4.2022 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 4.1193 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 4.7525 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.7906 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 0.3475 0.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6027 -0.0966 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -1.7650 0.7390 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7798 0.4824 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 -1.6256 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 -0.0398 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4987 -2.0588 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -1.6845 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -2.8072 1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -0.8095 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -2.4862 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 -0.7360 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -2.4127 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 -1.5376 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 3.4599 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 5.1876 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 5.0490 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 3.3158 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 4.7428 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 5.7780 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 1.8821 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 0.2722 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 5.1109 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 4.5156 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 -1.1822 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 0.2419 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -0.5839 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -2.1377 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 0.2121 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 1.5715 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 -2.0711 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 -1.9771 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 0.3560 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6956 0.2661 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 -1.7840 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 -3.1458 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -0.1846 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -3.1737 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -0.0571 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -3.0369 -2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 45 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB07520 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BJIKKEHGGYGGIX-HOTGVXAUSA-N/SDF?record_type=3d > [H][C@@](CS(=O)(=O)N1CCOCC1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1 > InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1 > BJIKKEHGGYGGIX-HOTGVXAUSA-N > C19H26F4N4O4S > 482.493 > 482.16108885 > 6 > 58 > 0.9940161010375784 > 42.96596643726535 > 1 > 3 > 0 > 0 > (2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide > 0.80 > 0.06244881666666655 > -2.93 > 1 > 1 > 3 > 1 > 12.941596114844376 > 9.219927768771626 > 113.75999999999999 > 107.33169999999997 > 9 > 1 > 5.69e-01 g/l > biotin > 0 $$$$