46937176 -OEChem-10051721263D 69 71 0 1 0 0 0 0 0999 V2000 -0.4014 -0.9769 -2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 5.5064 -1.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 1.1904 0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -1.4659 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 0.6689 -0.5607 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -2.4000 -0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 2.9110 -0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -4.9370 0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -0.8272 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -1.1622 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 -1.3409 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 -1.4045 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 -0.6409 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -0.8194 2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 -1.1466 2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -0.7496 -0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5958 -1.3765 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 1.5642 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -3.1163 -1.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0844 3.9243 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 3.4577 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 -2.1388 -1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -3.8101 -2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 4.5069 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 4.9309 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -4.1359 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -0.5806 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 0.0976 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 1.3024 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 -0.4767 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 1.9330 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 0.1537 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 1.3585 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 0.2678 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 -0.7264 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 -2.2491 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -2.4383 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 -1.0316 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 -1.2544 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 -2.4910 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 -1.2550 3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8348 0.2671 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5337 0.4561 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5312 -0.9514 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4914 -2.2324 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 -0.7007 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -0.8864 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 0.9560 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -2.6635 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 3.4640 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 4.4265 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 3.9264 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 2.7009 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -1.3969 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -2.6998 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -4.4594 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -4.4444 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 -3.1092 -3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 5.0028 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 4.0494 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 5.7402 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 4.4653 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 0.1678 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 -1.1352 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 1.7589 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -1.4162 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 2.8707 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 -0.2938 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 1.8492 3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 18 2 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 48 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 49 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 26 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > DB08755 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MQWUTQCRGGBPBT-WIOPSUGQSA-N/SDF?record_type=3d > [H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)N[C@@](C)(COCC1=CC=CC=C1)C#N > InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1 > MQWUTQCRGGBPBT-WIOPSUGQSA-N > C25H36N4O4 > 456.5777 > 456.27365566 > 5 > 69 > -1.757586467361403e-05 > 48.96760759802247 > 1 > 2 > 0 > 1 > (2S)-N-[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]-3-cyclohexyl-2-[(morpholine-4-carbonyl)amino]propanamide > 2.68 > 2.534417092666665 > -4.18 > 1 > 0 > 3 > 0 > 14.826890689317114 > 11.75539645923663 > -1.7106225177383207 > 103.69 > 125.0576 > 9 > 1 > 3.00e-02 g/l > tetrahydrofolic acid > 0 $$$$