Mrv1718010261720042D 53 56 0 0 1 0 999 V2000 2.6068 -3.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2561 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 -2.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -1.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -1.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 -0.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7050 -2.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4534 -0.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -0.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 -0.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 -0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 0.0623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 -0.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4852 -2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5318 -3.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0873 -3.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -3.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -3.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7974 -1.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 -4.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 -4.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -3.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 -3.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -3.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -4.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -3.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 -4.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 -4.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -4.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 6 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 10 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 24 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 35 32 1 0 0 0 0 35 23 1 0 0 0 0 35 36 1 1 0 0 0 37 35 1 0 0 0 0 15 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 46 43 1 0 0 0 0 46 3 1 0 0 0 0 13 46 1 0 0 0 0 46 47 1 1 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 M END > DBMET00723 > drugbank > [H]O[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])[C@]([H])(O)C([H])([H])C([H])([H])[C@]4([H])[C@@]3([H])C(=C([H])[H])C([H])([H])[C@]12C([H])([H])C([H])([H])[H] > InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1 > ZMLDTNLDYRJTAZ-JASYKLOUSA-N > C22H30O2 > 326.4724 > 326.224580204 > 2 > 54 > 38.52345742995894 > 1 > 2 > 0 > 1 > (1R,3aS,3bS,7R,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol > 2.97 > 3.1898313996666667 > -4.60 > 0 > 4 > 0 > 17.993504322234934 > 17.524947865089274 > -1.2789055855511413 > 40.46 > 97.24899999999998 > 1 > 1 > 8.16e-03 g/l > (1R,3aS,3bS,7R,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,11H-cyclopenta[a]phenanthrene-1,7-diol > 0 > DBMET00723 > 3a-hydroxydesogestrel > 5B0JZH6AB6 $$$$