6291 -OEChem-10051719343D 49 52 0 1 0 0 0 0 0999 V2000 -4.9057 0.9012 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 -0.0683 -0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 0.4318 -0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9058 -0.7710 0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4064 -0.9117 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0343 0.2399 -0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3199 0.3749 0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8437 1.7137 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -1.9319 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 1.6493 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -1.2939 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 -2.1277 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 0.3661 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 0.2564 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -2.2967 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -1.0120 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3708 0.6793 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 1.3966 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 -1.1057 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 1.2889 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 0.0383 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 1.0362 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7404 1.1464 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.6176 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -1.0369 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 0.4487 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 1.8784 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 2.5919 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -2.7094 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -2.4019 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 1.7248 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 2.5460 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6672 -1.5686 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 -1.6905 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -3.0444 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -2.0020 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 0.3427 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -0.5146 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 1.2470 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -2.7115 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -3.0256 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.6027 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 2.3935 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -2.0835 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 2.2229 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 1.3527 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 1.6946 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 1.7637 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 0.8738 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 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 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 17 22 3 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > DB01357 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IMSSROKUHAOUJS-MJCUULBUSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3 > InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 > IMSSROKUHAOUJS-MJCUULBUSA-N > C21H26O2 > 310.4299 > 310.193280076 > 2 > 49 > 2.1448929156130536e-09 > 36.69513287062886 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,9bS,11aS)-1-ethynyl-7-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol > 3.89 > 4.043247144 > -4.92 > 0 > 0 > 4 > 0 > 17.594918895355708 > -1.6634785376158088 > 29.46 > 91.85679999999999 > 1 > 1 > 3.77e-03 g/l > biotin > 1 $$$$