443936 -OEChem-10051721273D 70 73 0 1 0 0 0 0 0999 V2000 -2.1150 -0.0603 -1.1740 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 -2.5340 0.8236 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -1.0519 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 2.4475 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -0.6813 2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 1.3654 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -2.3529 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7246 0.5253 -2.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 3.4248 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -0.0204 1.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4034 -1.1392 0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8437 -0.6792 1.0821 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2040 0.4866 0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9386 -0.8339 0.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3190 1.0941 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -2.2987 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 1.6175 0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7077 0.9462 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6890 -2.1885 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -1.8584 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 0.5477 2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 -1.4338 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5870 -0.3050 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -0.1649 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 1.6024 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 1.9859 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -0.4315 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 1.1694 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 1.8625 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -1.8375 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 0.6443 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -1.9681 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -2.1250 -2.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 2.5448 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 -0.9146 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 2.6146 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -1.4682 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 -0.3270 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 1.9429 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 0.7271 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -2.2079 2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -3.2661 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 2.2526 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -3.0634 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.2596 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -2.6310 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -2.3447 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -0.1765 3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 1.4320 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 0.8494 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -1.1255 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 2.6313 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1114 1.6595 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 1.0476 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 2.9174 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 3.2621 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 -1.3310 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 1.2047 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 1.9604 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 2.6516 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -1.0785 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 -2.8381 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -2.2525 -4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 -3.0253 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 -1.0155 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 0.0073 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 -0.8053 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2279 1.7901 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1411 3.5583 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2103 2.5746 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 34 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > DB06781 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WYQPLTPSGFELIB-JTQPXKBDSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C > InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 > WYQPLTPSGFELIB-JTQPXKBDSA-N > C27H34F2O7 > 508.5515 > 508.227259852 > 5 > 70 > -2.7022487134021e-07 > 51.44677142386196 > 1 > 1 > 0 > 0 > (1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-1-[2-(acetyloxy)acetyl]-5,9b-difluoro-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate > 3.28 > 3.004232892999999 > -4.72 > 1 > 0 > 4 > 0 > 14.744827944421637 > 13.60186561623305 > -3.3935188263547817 > 106.97000000000003 > 125.37559999999996 > 8 > 0 > 9.70e-03 g/l > biotin > 0 $$$$