5834 -OEChem-10231917183D 59 62 0 1 0 0 0 0 0999 V2000 -2.2966 -0.6175 1.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 1.2355 -2.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -1.5843 -0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 0.6493 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 1.6136 1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 2.6465 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 -0.6568 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0354 -1.5111 0.3615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4033 -1.2818 -0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8006 0.2265 -0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2936 -1.1834 0.5892 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7229 0.8245 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -2.9203 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 1.1863 -0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2499 0.5293 -0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0461 -2.7058 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -2.2114 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.9551 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 -1.9308 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 -0.4753 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -0.8434 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 0.3919 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 1.9607 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -0.1218 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 0.4531 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 2.3193 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 1.2969 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 1.7957 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5172 1.8699 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 -1.2249 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -1.5236 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 0.3925 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 1.0661 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 1.4641 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 -3.5560 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -3.4133 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 2.2039 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 -3.2944 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 -3.0836 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 -3.2580 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -2.0997 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -0.2457 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -0.8868 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 -1.9600 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -2.1977 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 -2.5809 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 1.2318 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 0.3749 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -0.5256 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 2.7607 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -1.1337 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 1.8823 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 -0.8607 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 1.2830 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 0.4108 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 3.3619 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1337 1.0146 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 1.8902 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0326 2.7873 -0.1054 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 14 1 0 0 0 0 2 52 1 0 0 0 0 3 21 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 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 > DB15566 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LRJOMUJRLNCICJ-JZYPGELDSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 > LRJOMUJRLNCICJ-JZYPGELDSA-N > C23H30O6 > 402.4807 > 402.204238692 > 5 > 59 > 42.93095858655119 > 1 > 2 > 0 > 1 > 2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 2.17 > 1.7141153346666655 > -3.98 > 0 > 4 > 0 > 14.86997828627115 > 12.612661997274266 > -2.8513437470589436 > 100.9 > 107.64479999999996 > 4 > 1 > 4.17e-02 g/l > prednisolone acetate > 0 $$$$