189821 -OEChem-10051722373D 63 67 0 1 0 0 0 0 0999 V2000 2.2079 -3.2341 -0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 2.2165 1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 -1.0374 1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 1.2207 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7837 0.6950 -2.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 3.4101 -0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -1.0992 -1.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -0.2026 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1648 -1.2861 0.4555 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5526 -0.8432 0.9411 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1743 -0.9821 0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9957 0.4154 0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4775 -2.5329 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 1.0193 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -2.4213 0.6428 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9071 1.5363 0.1247 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4664 0.8739 0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5659 -1.9924 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 0.2107 2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -1.5605 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 -0.3526 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -0.3946 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 1.4252 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 1.9925 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -2.3745 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 -0.4048 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 1.0209 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 1.9462 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -3.0148 -2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 0.7432 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 2.4710 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 2.5360 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -1.4982 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -0.5868 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 0.0784 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 -2.5101 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 -3.4530 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 0.7630 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 1.8400 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 -2.7469 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 2.2863 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -2.8265 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -2.3766 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -0.5777 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 1.1028 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 0.4408 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 -1.3315 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 -2.4016 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 0.7910 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 2.4328 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 1.5027 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 2.9169 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 2.9339 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 -1.2944 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 1.7167 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 1.2045 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 2.7885 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -2.2545 -3.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 -3.5700 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -3.6978 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 1.8117 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 2.3376 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 3.5373 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 31 32 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > DB11921 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBHSPRKOSMHSIF-GRMWVWQJSA-N/SDF?record_type=3d > [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O > InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1 > FBHSPRKOSMHSIF-GRMWVWQJSA-N > C25H31NO6 > 441.524 > 441.215137722 > 5 > 63 > 46.78966312688307 > 1 > 1 > 0 > 1 > 2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate > 2.56 > 1.8021851190000002 > -4.40 > 0 > 5 > 0 > 15.443614623112758 > 14.741767312248232 > 0.4849786704277171 > 102.26000000000002 > 117.11919999999996 > 4 > 1 > 1.75e-02 g/l > deflazacort > 0 $$$$