6013 -OEChem-08221813093D 49 52 0 1 0 0 0 0 0999 V2000 -5.1688 1.0642 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 -0.1426 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -0.7358 0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7810 0.5499 0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6213 -0.7773 -0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2144 0.4455 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6735 0.4721 -0.4175 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9904 1.7417 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 1.7829 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 0.2436 0.7739 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0022 -1.8482 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 -2.0834 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -1.2435 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.9044 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -2.1048 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 0.7693 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.5542 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 0.8119 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 1.4369 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -1.0888 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 0.0565 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -0.7663 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -0.7247 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.3087 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 1.6770 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 2.6847 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 2.0656 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 2.5906 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 0.3777 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -2.7575 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -2.1153 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -2.9414 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -2.2096 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0992 -1.3852 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -1.7424 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -2.1230 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 -3.0415 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -0.0294 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 1.7114 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.8240 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 1.4748 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.5611 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.1670 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 1.8480 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 0.6934 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 2.1630 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 1.6420 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -2.0795 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4481 0.7930 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 M END > DB00624 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MUMGGOZAMZWBJJ-DYKIIFRCSA-N/SDF?record_type=3d > C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O > InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 > MUMGGOZAMZWBJJ-DYKIIFRCSA-N > C19H28O2 > 288.4244 > 288.20893014 > 2 > 49 > 33.875628274645216 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 2.99 > 3.365423297666668 > -3.94 > 0 > 4 > 0 > 19.377705208106928 > 18.52379863216175 > -0.883941123357545 > 37.3 > 84.42979999999999 > 0 > 1 > 3.33e-02 g/l > testosterone > 1 $$$$