107782 -OEChem-09031813133D 62 65 0 1 0 0 0 0 0999 V2000 -7.1057 -0.2518 -0.3248 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 -0.1812 -1.3082 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -0.1079 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -2.0896 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -1.4707 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 -0.5264 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 -0.0983 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1648 -1.1239 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0186 1.2708 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2114 -0.5157 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.2332 0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1994 0.9905 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6104 0.9262 0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3425 -0.3497 0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0128 0.1821 -0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7012 2.1693 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -1.4800 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 1.7327 -0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4871 -1.6390 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8385 -0.4323 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3971 2.2057 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -0.4064 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 2.1398 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 0.8986 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -0.6147 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 2.2673 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -0.6526 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -1.6018 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 0.9992 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 -0.3035 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -1.5081 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -0.1955 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.0261 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 0.8759 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 2.3461 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 3.0959 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -1.4220 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -2.3795 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 2.1930 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -2.4390 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 3.0756 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 2.3770 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 0.2720 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -1.4307 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.2133 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 2.1430 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 3.0478 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 2.2501 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 1.7198 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 3.3182 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 -0.0109 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -1.6873 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -0.4364 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 -1.0720 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -2.5993 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -2.8667 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 1.9596 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 -0.9944 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 0.7078 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -2.3876 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0110 -1.1769 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8368 1.7104 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > DB14669 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VQODGRNSFPNSQE-DVTGEIKXSA-N/SDF?record_type=3d > [H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 > VQODGRNSFPNSQE-DVTGEIKXSA-N > C22H30FO8P > 472.446 > 472.166233087 > 7 > 62 > 45.429438628463544 > 1 > 4 > 0 > 1 > {2-[(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-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-oxoethoxy}phosphonic acid > 1.21 > 1.5580036483333337 > -2.21 > 0 > 4 > -2 > 6.2058025862447685 > 1.1756860435390712 > -3.393377247435023 > 141.35999999999999 > 113.36579999999996 > 4 > 1 > 2.90e+00 g/l > 2-[(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxyphosphonic acid > 0 $$$$