491022 -OEChem-03111917013D 57 59 0 0 0 0 0 0 0999 V2000 3.4489 2.4541 0.3478 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -1.3697 -1.5092 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -0.0062 -1.6559 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -1.1508 -3.4437 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -2.1781 -1.5448 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1375 -2.9850 2.3382 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 -2.3652 2.2337 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 -0.8709 2.4884 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 1.1281 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -1.2560 -1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -1.5659 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 -2.4444 -2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -2.8658 0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 3.3207 -0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.8791 -0.6779 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 1.4604 1.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 1.0571 1.5859 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -0.2552 2.7336 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 3.3585 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 2.4832 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 2.4525 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 0.2739 -1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 2.8157 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 4.1572 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 2.0752 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 0.8164 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -1.2730 -2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8477 -1.9026 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -1.1550 -2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 -2.0287 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 0.8502 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 0.0148 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 0.4370 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 -1.2339 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 -0.8117 1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -1.6471 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 -3.6692 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 4.4043 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 3.0272 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 2.5749 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 2.8056 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 0.3292 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 0.5570 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 4.9451 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 -0.4378 -3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -2.2097 -3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 -1.1230 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 -2.8502 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -0.7777 3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -0.4873 2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 0.3204 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 1.0744 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 -1.8326 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 -1.1284 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 -4.6021 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6964 -3.1939 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.9390 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 2 22 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 30 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 16 21 1 0 0 0 0 16 26 2 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 26 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 33 35 2 0 0 0 0 33 52 1 0 0 0 0 34 36 2 0 0 0 0 34 53 1 0 0 0 0 35 36 1 0 0 0 0 35 54 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 M END > DB06368 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VDBGPMJFHCJMOL-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C(SC2=C3N=CN(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)C3=NC(N)=N2)C=C1 > InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29) > VDBGPMJFHCJMOL-UHFFFAOYSA-N > C19H20F6N5O5PS > 575.42 > 575.082695914 > 7 > 57 > 46.56486620873085 > 0 > 1 > 0 > 0 > bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(4-methoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate > 3.06 > 4.242963284 > -3.54 > 1 > 3 > 0 > 16.401522102250283 > 4.261480000711845 > 123.61000000000001 > 122.07430000000001 > 14 > 0 > 1.64e-01 g/l > 2,7-dihydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-one > 0 $$$$