15547703 -OEChem-10051722343D 59 60 0 1 0 0 0 0 0999 V2000 -2.2311 -1.5950 0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 1.0625 -1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 1.0828 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 -0.4115 1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 -0.6759 -2.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 0.9302 -2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 0.0654 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 1.2987 -1.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -2.6282 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 -2.4242 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 -3.9510 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 -2.9128 -2.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -3.9161 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -0.1416 0.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3120 -0.4293 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -1.7867 1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 0.4976 1.0451 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4733 0.8702 -0.7986 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9148 0.4018 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -0.5306 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -1.8389 2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -2.0424 2.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 1.8571 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 0.4004 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 2.1987 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 2.7709 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 3.4540 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 4.0261 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 4.3676 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -2.7090 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -3.0450 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 -1.3831 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6165 -4.0836 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 -4.7866 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.0744 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 -3.3606 -3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 -4.9099 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -3.5853 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -1.0858 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 0.3803 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -0.4408 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -2.5899 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.5616 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 1.8447 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 -0.4900 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.9828 3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -2.7435 3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.8955 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 -1.2807 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -3.0224 3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 -2.0241 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 0.1952 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 1.4945 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 2.5167 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 2.2395 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 3.7167 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 4.7373 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 5.3441 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 0.5355 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 6 59 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 24 1 0 0 0 0 8 55 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 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > DB11781 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FWFGIHPGRQZWIW-SQNIBIBYSA-N/SDF?record_type=3d > CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)C1=CC=CC=C1 > InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1 > FWFGIHPGRQZWIW-SQNIBIBYSA-N > C21H30N2O6 > 406.479 > 406.210386694 > 5 > 59 > 42.87564327700272 > 1 > 4 > 0 > 1 > cyclopentyl (2S)-2-[(2R,3S)-3-hydroxy-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-2-phenylacetate > 1.90 > 2.127119023666666 > -3.65 > 0 > 2 > 0 > 12.048865424963962 > 8.610944122412421 > -2.19757166818889 > 124.96 > 105.1308 > 10 > 1 > 9.20e-02 g/l > (S)-(cyclopentyl [(2R,3S)-3-hydroxy-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido](phenyl)acetate) > 0 $$$$