6857710 -OEChem-10051721053D 63 64 0 1 0 0 0 0 0999 V2000 -5.8315 0.6181 0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 0.4868 -1.7786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.6942 0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 0.1143 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -4.9346 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 0.5799 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 1.6706 -0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 -0.4155 -0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9725 1.9792 0.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3357 3.3984 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 4.5226 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 0.2096 -0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8986 -1.5957 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 0.9515 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 4.4773 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 5.9081 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 -2.4861 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2174 1.4039 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -3.5813 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -2.2139 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 0.7642 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -4.4041 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -3.0367 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -4.1318 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -0.2127 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 -0.1685 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 -1.0331 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 0.7368 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -0.9923 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8666 0.7777 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 -0.0869 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 -0.7838 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 1.8528 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 3.4752 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 3.5665 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 4.3685 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 -0.5579 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -2.2151 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 -1.2354 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 1.0273 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 3.5733 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 5.3285 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 4.5162 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 5.9633 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 6.6848 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 6.1377 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 2.1031 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 2.2526 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 1.1415 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2342 1.7546 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 0.9779 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -3.8022 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -1.3692 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -5.2552 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -2.8162 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 0.0709 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -1.2292 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -4.5981 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -1.7414 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 1.4168 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4593 -1.6650 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6105 1.4830 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1588 -0.0549 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 51 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 21 2 0 0 0 0 5 24 1 0 0 0 0 5 58 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 47 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 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 18 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 20 23 2 0 0 0 0 20 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > DB07571 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZUWYQZGBCBSHFK-HSQYWUDLSA-N/SDF?record_type=3d > [H][C@@](C)(O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=CC=C1 > InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1 > ZUWYQZGBCBSHFK-HSQYWUDLSA-N > C24H32N2O5 > 428.5213 > 428.231122144 > 4 > 63 > -0.003122297183617537 > 46.633363097746496 > 1 > 4 > 0 > 1 > benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate > 2.51 > 3.750552233333334 > -4.70 > 0 > 0 > 2 > 0 > 13.561010268831776 > 9.504217342778396 > -2.8457972679996013 > 107.89 > 118.29959999999997 > 11 > 1 > 8.46e-03 g/l > biotin > 0 $$$$