444425 -OEChem-10051719443D 66 67 0 1 0 0 0 0 0999 V2000 3.1774 -0.8092 -1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 -1.6251 -0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 0.2275 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -0.5805 -0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 -2.3765 0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -0.3998 0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -1.8554 -0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 -0.8935 -1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -1.5403 0.6161 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6315 -2.7607 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4055 0.2901 0.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2306 -0.8970 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 1.7176 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -3.4020 2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -3.8136 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6794 -0.4978 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 -0.9324 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 2.5400 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 -1.5052 -1.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5340 -1.2628 -3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 2.5400 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 3.2991 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 3.2993 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 4.0585 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 4.0586 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 -1.3791 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 -0.9693 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 0.0053 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 1.1382 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4631 -0.2212 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5007 2.0443 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5196 0.6851 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 1.8179 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -0.7783 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 -2.4346 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 0.3483 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 -0.4891 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -2.7617 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 2.2321 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 1.6852 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -3.8245 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -4.2098 2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -2.6617 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -4.2348 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -3.4080 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 -4.6456 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 -0.8472 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 0.1148 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -2.5838 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -0.1924 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -1.7439 -3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -1.6591 -3.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 1.9551 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 3.3050 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -0.0260 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 -2.0973 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 3.2988 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 4.6489 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 4.6491 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 -0.9830 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 -1.9815 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 1.3267 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4587 -1.0989 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5151 2.9266 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3274 0.5092 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3608 2.5236 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 56 1 0 0 0 0 3 17 2 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 13 18 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 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 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 62 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > DB01891 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QLOIOASGERKBSU-NYVOZVTQSA-N/SDF?record_type=3d > [H][C@@](CO)(CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1)C(C)C > InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1 > QLOIOASGERKBSU-NYVOZVTQSA-N > C25H33N3O5 > 455.5466 > 455.242021181 > 4 > 66 > -3.847620047749098e-06 > 48.58183205068535 > 1 > 4 > 0 > 1 > benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate > 1.87 > 2.734408598 > -4.69 > 0 > 0 > 2 > 0 > 13.573235245872054 > 12.459724285019243 > -2.758515415905314 > 116.76 > 124.5193 > 12 > 1 > 9.41e-03 g/l > biotin > 0 $$$$