23648296 -OEChem-10051720233D 74 76 0 1 0 0 0 0 0999 V2000 4.6270 -1.1418 -0.8967 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8387 -1.0247 2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -0.5031 0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 0.6321 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 -0.4478 -1.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -2.4778 -1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 -1.3455 -0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 0.2456 -1.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 -0.5434 1.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -1.2896 -1.1915 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2479 -2.6849 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -3.5845 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 1.0609 -1.3986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5589 -0.4747 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 2.2647 -2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -3.9240 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 -2.8959 -3.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -0.3520 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 0.5308 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -1.6820 1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 3.1799 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9145 -0.0235 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 -2.1274 2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.1738 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 3.8451 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.1251 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 3.2114 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 5.0794 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -1.2656 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 3.8267 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 5.6948 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 5.0684 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 -2.2843 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -0.3402 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6791 -2.3811 2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -0.4371 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -1.4576 3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -0.7497 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -2.5789 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 -3.2018 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -4.5184 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 1.4211 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 -2.0048 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 2.8577 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 1.9069 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 0.1332 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -4.2141 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 -4.7807 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 -3.1158 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 -3.5950 -3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -2.5718 -4.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -2.0277 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 1.0132 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 1.2836 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0497 -2.5371 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 -1.3329 2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 3.9551 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 2.6230 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5710 0.7741 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 -0.4519 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5009 -2.5763 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0481 -2.8810 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -0.2262 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 0.2580 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 2.2547 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 5.5744 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 3.3406 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 6.6614 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 5.5479 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -3.0077 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6759 0.4652 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -3.1743 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7780 0.2832 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 -1.5323 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 46 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 42 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 2 0 0 0 0 24 63 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 65 1 0 0 0 0 28 31 2 0 0 0 0 28 66 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > DB03837 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YUMYYTORLYHUFW-ZUDLOMHPSA-N/SDF?record_type=3d > C(C)(C)C[C@H](C(=O)N[C@H](CCC1=CC=CC=C1)\C=C\S(=O)(=O)C1=CC=CC=C1)NC(=O)N1CCOCC1 > InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1 > YUMYYTORLYHUFW-ZUDLOMHPSA-N > C28H37N3O5S > 527.675 > 527.245391999 > 5 > 74 > -1.2663378633497274e-07 > 56.35991399043617 > 0 > 2 > 0 > 0 > (2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-{[(E)-morpholine-4-carbonyl]amino}pentanamide > 2.67 > 3.494098237333332 > -5.10 > 1 > 0 > 3 > 0 > 14.850544642114857 > 13.941176126016854 > -1.6812666222385269 > 104.81 > 144.30209999999997 > 11 > 0 > 4.18e-03 g/l > biotin > 0 $$$$