111332 -OEChem-09041818363D 58 61 0 1 0 0 0 0 0999 V2000 2.5226 -1.0293 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -1.6499 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 0.8217 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 1.6411 -1.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 3.1076 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -0.6395 0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0513 -1.6081 -0.3228 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3414 -1.3252 0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3978 -1.2891 -0.4222 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6468 -2.9935 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 -2.8046 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 0.7609 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 0.1764 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1363 0.5691 0.6013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3983 -2.1371 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -0.6207 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 1.0823 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -1.8863 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 -0.4207 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -0.8488 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 2.0094 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 0.5227 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 2.3564 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -0.0626 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 0.6248 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 1.3432 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8476 2.1222 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3432 2.1775 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -1.4871 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 -1.6529 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -3.7324 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -3.3552 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -3.2205 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -3.3776 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 0.8651 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 1.5233 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -3.2082 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -1.8846 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 0.0828 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -0.3087 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -1.6016 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 2.1440 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 -2.2253 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -2.4980 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 2.1232 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 2.7582 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 1.2665 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 0.7259 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -0.4553 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -1.5810 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 3.3401 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 2.3980 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9957 -0.7939 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 1.1389 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 1.0338 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 1.6304 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7772 1.7555 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6639 3.2195 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 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 14 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 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 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 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 27 28 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > DB05288 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YUWPMEXLKGOSBF-GACAOOTBSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1 > YUWPMEXLKGOSBF-GACAOOTBSA-N > C23H30O5 > 386.4813 > 386.20932407 > 4 > 58 > 42.63522878558852 > 1 > 1 > 0 > 1 > 2-[(1R,3aS,3bS,9aS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 3.33 > 2.6194771606666674 > -4.53 > 0 > 4 > 0 > 16.24290576348689 > 12.609193585390873 > -3.8443547363191906 > 80.67 > 105.80899999999998 > 4 > 1 > 1.13e-02 g/l > anecortave > 0 $$$$