5287799 -OEChem-10051720223D 59 60 0 1 0 0 0 0 0999 V2000 -1.4073 5.0372 0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -0.9889 1.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 1.0359 -1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 -2.5264 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 2.9066 -0.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 1.1867 0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -2.3293 -0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -5.6865 -0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -0.0911 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -0.0720 0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7938 1.0035 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 3.4895 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 3.7877 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -1.1617 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 1.6654 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 0.9695 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 0.8468 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 4.0912 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 4.3995 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -3.4993 0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4626 -3.4222 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -4.7218 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -2.4235 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -1.4695 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4430 -1.9425 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -0.1097 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 -1.0558 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 0.7770 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 0.3038 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.0787 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 0.0198 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.2504 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 1.9889 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 1.6223 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 4.2715 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 2.7465 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 4.5809 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 3.2958 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 1.1004 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 1.7726 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 0.0153 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 1.0555 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 1.5536 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -0.1633 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 4.6163 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 3.3188 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 3.6382 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 5.1557 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -2.3608 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 -3.5117 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -3.1042 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 -4.4141 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 -2.0657 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 -3.4092 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 -2.9993 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 0.2718 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 -1.4239 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 1.8350 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 0.9942 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 49 1 0 0 0 0 8 22 3 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 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 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 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > DB03767 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LXEDKIMJQBOMSU-MOPGFXCFSA-N/SDF?record_type=3d > [H][C@@](COCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(=O)N1CCOCC1)C#N > InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1 > LXEDKIMJQBOMSU-MOPGFXCFSA-N > C21H30N4O4 > 402.4873 > 402.226705468 > 5 > 59 > -1.774423542533804e-05 > 42.49969275572339 > 1 > 2 > 0 > 1 > (2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(morpholine-4-carbonyl)amino]pentanamide > 1.10 > 1.231671114333333 > -3.50 > 0 > 0 > 2 > 0 > 14.721261938937815 > 11.751353558269166 > -1.7114005994651753 > 103.69 > 108.34350000000002 > 9 > 1 > 1.26e-01 g/l > tetrahydrofolic acid > 0 $$$$