91670 -OEChem-11291912593D 70 73 0 1 0 0 0 0 0999 V2000 2.4617 -0.5547 -1.2370 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 1.9731 -0.0823 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -1.4901 1.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 2.2621 0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 0.3558 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -2.5394 -1.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 -1.4523 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 0.8896 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9642 1.5894 -0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2504 1.0476 0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3798 -0.4792 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3648 1.6813 -0.4547 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6338 3.0750 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -0.5993 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 3.1522 -0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0828 -1.2684 0.5006 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7341 -1.0902 0.6830 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4720 1.8311 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 1.0591 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 1.2531 0.4830 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8786 -0.2154 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 1.5181 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 3.8967 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -1.1270 2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 -2.5318 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 -0.6885 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 0.3940 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -3.0054 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -2.1136 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -0.6266 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0496 -0.5312 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0301 -1.5868 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3680 -1.5022 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3331 -2.5759 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 1.3981 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 1.1829 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 1.3595 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 3.4271 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 3.6884 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -0.7051 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -1.1416 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 3.7158 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -2.2550 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 2.8806 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 1.8486 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 0.4550 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 0.7537 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 2.0958 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 1.3989 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 4.9314 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 3.4222 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 3.9191 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -1.3290 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -0.1839 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -1.9191 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -3.2431 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -2.0315 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6778 -0.0453 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -0.5552 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 0.5727 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 -4.0501 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 -0.6620 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4572 0.4695 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1883 -1.4568 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5983 -2.5863 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8179 -0.5155 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2098 -1.6163 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5373 -2.4727 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9260 -3.5765 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2837 -2.4960 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 57 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 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 21 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DBSALT001149 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHJIUUAMYGBVSD-YTFFSALGSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)CCCC)[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/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1 > HHJIUUAMYGBVSD-YTFFSALGSA-N > C27H36F2O5 > 478.577 > 478.253080585 > 4 > 70 > 50.6682868902546 > 1 > 1 > 0 > 1 > 2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl pentanoate > 3.95 > 4.042120367 > -4.88 > 1 > 4 > 0 > 14.80384229275159 > 13.610582388863294 > -3.3914288664093246 > 80.67 > 123.97369999999997 > 7 > 1 > 6.31e-03 g/l > L-ornithinium(1+) (+)-aspartate > 0 $$$$