54687 -OEChem-10051719093D 66 67 0 1 0 0 0 0 0999 V2000 2.0725 1.0512 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 -0.3040 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.8874 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 2.5277 -1.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 1.3492 -0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7821 1.3214 0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 1.2721 2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -1.4097 -0.2366 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6468 -1.5435 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5105 -0.0733 -0.9351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3536 -2.9088 0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2825 -1.3083 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -1.6582 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 0.0358 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -0.0095 0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3676 -3.2024 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -1.2621 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 -1.0215 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -2.6174 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -4.1040 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -0.9403 -1.7504 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2122 -0.9594 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 2.2767 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 0.0093 -0.2383 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5708 3.2886 0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0963 -0.1064 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 3.9874 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 4.3016 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 3.0092 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 0.8861 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -2.2093 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -0.7585 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -0.0448 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -2.8308 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -2.0596 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -0.3388 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -0.7935 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 0.9383 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 0.9740 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -3.9257 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -2.2298 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 -0.5162 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 -1.2135 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 -2.8724 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -4.0265 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 -5.0396 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -4.2055 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 0.0439 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -1.9820 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 -0.7355 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 -1.2016 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 -0.1849 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 2.7641 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -2.7711 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 0.1129 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3537 -1.1115 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 4.5438 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 4.7170 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 3.7998 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 5.0025 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 4.8844 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 1.5181 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 2.3612 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 3.5597 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 2.3816 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0345 1.9714 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 21 1 0 0 0 0 3 54 1 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 66 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END > DB00175 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TUZYXOIXSAXUGO-PZAWKZKUSA-N/SDF?record_type=3d > [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC > InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 > TUZYXOIXSAXUGO-PZAWKZKUSA-N > C23H36O7 > 424.5277 > 424.246103506 > 6 > 66 > -0.9983722756650253 > 46.1679570506025 > 1 > 4 > 0 > 1 > (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid > 2.23 > 1.6470916203333337 > -3.24 > 0 > -1 > 2 > -1 > 14.533795079693048 > 4.2122988042928835 > -2.7214650667541234 > 124.28999999999999 > 113.59790000000001 > 11 > 1 > 2.42e-01 g/l > tetrahydrofolic acid > 0 $$$$