251636 -OEChem-12151821423D 52 55 0 1 0 0 0 0 0999 V2000 4.9819 1.0519 0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 0.1712 -0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 0.6294 0.2429 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7487 -0.6556 -0.1060 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3248 -0.6630 0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4597 0.5597 -0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9340 0.2801 -0.3590 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7843 1.8170 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -1.7746 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 1.8880 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -1.9913 0.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1057 -1.2255 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 0.6413 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6688 0.8795 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -1.8982 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -0.7014 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 0.4979 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 1.7547 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -2.4096 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 1.6809 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -0.8558 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 0.3233 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -0.7113 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -0.5451 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 0.4173 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 1.7335 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 2.7597 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -2.7004 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -2.0048 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 2.1959 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 2.6881 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -2.7937 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 -1.3687 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -1.7814 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.9005 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.9689 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 0.0812 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 1.8138 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 -1.8150 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 -2.8329 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 1.5628 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 0.1704 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -0.0439 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 1.6855 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 2.7395 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -2.5778 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -3.3518 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 -1.6669 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 0.6764 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 2.4412 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 1.8593 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -1.8290 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 32 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 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 M END > DB11429 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTQMMNYJKCSPET-OMHQDGTGSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H] > InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1 > PTQMMNYJKCSPET-OMHQDGTGSA-N > C20H30O2 > 302.458 > 302.224580206 > 2 > 52 > 35.861781394170706 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-hydroxy-1,4,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 3.11 > 3.6329719423333335 > -4.19 > 0 > 4 > 0 > 18.337450923693687 > -0.5280682585071467 > 37.3 > 89.14149999999998 > 0 > 1 > 1.94e-02 g/l > mibolerone > 1 $$$$