15118984 -OEChem-11111916353D 52 53 0 1 0 0 0 0 0999 V2000 -6.5686 2.4953 0.3239 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 2.0037 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -0.1778 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 1.4149 -1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -1.3937 -1.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6315 -3.4297 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 1.4514 -0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 0.0946 0.2282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.0968 0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6797 -1.2086 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 1.2334 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 -1.8033 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 2.6355 -0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0229 -2.8903 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.2502 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 3.7480 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2922 2.2384 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -0.5722 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -3.4395 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -1.7994 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 -2.8940 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 2.9429 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -0.7899 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -0.2509 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 0.8836 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 -0.8903 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5595 1.3850 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6348 -0.3888 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.7488 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -0.3508 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 -0.8384 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -2.0177 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 2.9713 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 0.7717 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 0.7376 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -3.3197 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -0.4028 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 3.4364 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 4.0349 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 4.6362 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -4.2916 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 -1.3701 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 4.0163 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 2.7490 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 -1.8785 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -0.5758 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 1.3884 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -1.7757 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -4.1784 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 2.2711 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1339 -0.8836 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 1.1394 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 49 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > DB08775 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RYABQRLJLIHDIP-KSSFIOAISA-N/SDF?record_type=3d > C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CF > InChI=1S/C21H23FN2O5/c1-14(19(26)12-22)23-20(27)18(11-15-7-9-17(25)10-8-15)24-21(28)29-13-16-5-3-2-4-6-16/h2-10,14,18,25H,11-13H2,1H3,(H,23,27)(H,24,28)/t14-,18-/m0/s1 > RYABQRLJLIHDIP-KSSFIOAISA-N > C21H23FN2O5 > 402.4161 > 402.159100061 > 4 > 52 > 40.509997997810245 > 1 > 3 > 0 > 1 > benzyl N-[(1S)-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamate > 2.48 > 2.8036108410000007 > -4.27 > 0 > 2 > 0 > 12.694431303782226 > 9.50348008085765 > -4.4686456384495035 > 104.73 > 103.63580000000003 > 10 > 1 > 2.17e-02 g/l > biib021 > 0 $$$$