40973 -OEChem-10051719123D 53 56 0 1 0 0 0 0 0999 V2000 4.4153 0.5444 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 0.2701 0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0957 -1.0080 0.0885 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3294 -0.8490 0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0384 0.3204 -0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3142 -0.2373 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9964 -2.1097 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 1.4182 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -1.6693 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 0.4575 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1182 -2.1578 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 1.5826 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 0.7097 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -1.9877 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -0.8957 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 1.4028 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 1.9702 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -0.2951 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 1.3356 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -1.1228 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 2.7382 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 -0.0744 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -0.3427 -3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -1.2264 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.6000 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 0.0534 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -3.0858 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -2.2006 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 1.1639 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 2.3626 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 0.8897 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -1.6886 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -2.3781 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -2.9524 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -2.4858 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -0.0670 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 0.8956 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -1.7350 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -2.9451 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 1.1394 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 2.4404 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 1.7522 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 2.5668 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 2.6395 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 1.3803 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 2.0415 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 1.6398 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 -2.1130 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 2.8910 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 3.5687 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 -0.2663 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3295 -0.1568 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -0.3848 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 21 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 3 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > DB00304 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RPLCPCMSCLEKRS-BPIQYHPVSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H] > InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1 > RPLCPCMSCLEKRS-BPIQYHPVSA-N > C22H30O > 310.473 > 310.229665582 > 1 > 53 > 3.2299521049964102e-09 > 37.50616432178563 > 1 > 1 > 0 > 1 > (1R,3aS,3bS,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]phenanthren-1-ol > 4.30 > 4.420642466666667 > -5.01 > 0 > 0 > 4 > 0 > 17.993504322234937 > -1.489441209454438 > 20.23 > 95.73349999999999 > 1 > 1 > 3.01e-03 g/l > biotin > 1 $$$$