22850133 -OEChem-10051720583D 69 71 0 1 0 0 0 0 0999 V2000 -3.7192 -0.6842 -2.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 0.1596 0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 0.0604 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 1.8441 -2.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 1.6967 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -3.0065 -1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 2.1495 -0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 1.3012 -0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 -1.7067 0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 1.5581 -0.9784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3108 2.1480 0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9751 2.6803 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 3.5991 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 3.9442 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 2.5907 1.6724 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0444 1.3833 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 0.2351 -1.6895 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7154 -1.1965 -1.4016 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3156 1.4039 2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 1.2180 -1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 1.1384 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 3.4409 1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 -2.0746 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 1.8279 4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 -2.3969 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 -0.4469 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 -3.5375 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -1.6233 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 -3.0633 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -2.9022 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -1.4238 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 -3.9958 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4207 -2.5175 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 -3.8034 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 0.6863 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 3.0349 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 2.6072 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 2.6843 -2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 4.1171 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 3.8404 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 4.8340 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 4.1263 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 3.2297 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9713 0.6413 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 -1.5031 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 0.6982 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.7050 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 0.8454 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 3.9372 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 4.2305 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 2.8343 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 2.5726 4.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 2.2442 4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 0.9610 4.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 -0.9177 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3222 -1.6551 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2599 -2.7878 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.3388 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 -0.7469 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 -4.2797 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2678 -4.0429 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 -2.6272 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1881 -2.3131 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4248 -3.9060 3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -3.0631 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1103 -0.4263 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -4.9970 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4060 -2.3678 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4595 -4.6549 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 55 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 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 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > DB07219 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMQNYWZURFTFHE-MQBSTWLZSA-N/SDF?record_type=3d > [H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCCC)C(=O)N1CCC[C@@]1([H])C(=O)OCC1=CC=CC=C1 > InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1 > OMQNYWZURFTFHE-MQBSTWLZSA-N > C25H35N3O6 > 473.5619 > 473.252585867 > 5 > 69 > -7.183124287242835e-06 > 50.97357510505667 > 1 > 2 > 0 > 1 > benzyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate > 2.38 > 2.031026128 > -3.69 > 1 > 0 > 3 > 0 > 14.262407077315723 > 12.147247337601804 > -3.329040979047267 > 117.33999999999997 > 123.957 > 12 > 1 > 9.70e-02 g/l > tetrahydrofolic acid > 0 $$$$