5745 -OEChem-03031911483D 59 62 0 1 0 0 0 0 0999 V2000 -2.4837 1.0232 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -2.1654 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 1.7567 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 -0.7239 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 -1.3402 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 -3.0134 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 1.6415 -0.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1863 0.7053 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3108 1.3174 0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6949 -0.1478 -0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4147 1.3659 -0.4489 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1179 -0.5639 0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6421 3.0395 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -0.7192 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 2.8809 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 2.2866 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -1.1043 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.7285 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 0.5163 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 1.9505 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.9195 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 0.9425 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -0.7013 1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -2.2486 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.2557 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -1.1323 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 -0.5318 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 -2.0245 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 -2.0747 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 1.5141 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 1.4292 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -0.1974 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 3.7722 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 3.3930 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -0.8237 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -1.4499 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 3.3340 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 3.4279 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 3.3160 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 2.2545 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 0.4050 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 1.7242 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 0.0514 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 2.1220 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 2.6491 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -1.8955 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 -2.7495 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -0.8433 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 0.1854 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -1.5600 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 1.5788 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 -3.1630 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -2.4149 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 1.0478 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 -1.0306 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -0.9623 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6946 -1.5426 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8406 -1.6337 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7035 -3.1166 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > DB01380 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ITRJWOMZKQRYTA-RFZYENFJSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 > ITRJWOMZKQRYTA-RFZYENFJSA-N > C23H30O6 > 402.4807 > 402.204238692 > 5 > 59 > 43.05616905832767 > 1 > 1 > 0 > 1 > 2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 2.35 > 2.1018060986666662 > -4.16 > 0 > 4 > 0 > 16.24293731906052 > 12.603615788601818 > -3.8467963535445686 > 97.73999999999998 > 105.62629999999999 > 4 > 1 > 2.78e-02 g/l > cortisone acetate > 0 $$$$