9403 -OEChem-01121816113D 65 69 0 1 0 0 0 0 0999 V2000 2.6754 -1.2667 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -2.3126 1.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9864 1.2799 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -0.7314 -0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5367 -0.6466 1.1163 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8860 0.0381 0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7127 -0.8009 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5657 -1.3866 0.3751 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4907 -1.5898 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -0.0586 2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -1.0434 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.6571 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 0.1772 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 0.6363 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 -0.2148 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 0.9916 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 0.5939 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 -0.5344 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9931 1.0993 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.7753 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 -0.0333 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7282 0.7875 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -1.5679 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 0.6928 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0789 -0.6934 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7014 1.6139 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 1.4708 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 3.0133 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 2.9185 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -1.6713 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 1.0483 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 -1.7934 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 -2.4533 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.6185 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -1.6538 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -0.3275 3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 1.0351 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -0.1152 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -1.7720 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 0.1325 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -1.3600 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 0.6748 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 -0.8151 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.4952 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 1.2011 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 1.2799 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 2.0512 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 0.8960 2.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 -1.1867 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 1.7406 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7355 -0.2974 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 -2.5592 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -1.1514 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 0.6264 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 -1.1667 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8599 -0.6301 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 1.5316 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0104 1.3885 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 1.1456 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 1.3750 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 3.7486 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 3.3275 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 3.1713 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 3.6138 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3461 0.9614 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 65 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 M END > DB13954 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UOACKFBJUYNSLK-XRKIENNPSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CCC1CCCC1 > InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1 > UOACKFBJUYNSLK-XRKIENNPSA-N > C26H36O3 > 396.5622 > 396.266445018 > 2 > 65 > 47.77363984356765 > 1 > 1 > 0 > 0 > (1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl 3-cyclopentylpropanoate > 6.47 > 6.4887304393333345 > -6.53 > 0 > 5 > 0 > 10.327060684990943 > -5.448288518230446 > 46.53 > 114.83349999999996 > 5 > 0 > 1.18e-04 g/l > estradiol cypionate > 0 $$$$