Mrv0541 02231216292D 70 78 0 0 1 0 999 V2000 -1.0536 12.3306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 11.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 11.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 11.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 10.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 9.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 10.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 10.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 11.3608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4747 12.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 12.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 13.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 14.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 13.9819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 14.8218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 14.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 14.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 13.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 12.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 15.4893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3164 16.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 16.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 16.9104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 16.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 17.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 18.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 18.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 18.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 17.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 15.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 14.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 14.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 15.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7778 15.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 16.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 8.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4153 8.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 7.6799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0348 7.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 6.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 5.6691 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.3508 5.1170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1246 6.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 5.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 4.2713 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.2252 4.5263 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3440 4.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 7.5936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8198 6.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 8.3473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5498 8.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 20 15 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 36 6 1 6 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 41 40 1 6 0 0 0 41 42 1 1 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 45 44 1 1 0 0 0 45 46 1 6 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 50 49 1 6 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 1 0 0 0 52 57 1 1 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 57 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 60 65 1 0 0 0 0 65 66 1 0 0 0 0 38 67 1 0 0 0 0 67 68 1 6 0 0 0 67 69 1 0 0 0 0 36 69 1 0 0 0 0 69 70 1 1 0 0 0 M CHG 4 42 -1 46 -1 54 -1 56 -1 M END > DB02820 > drugbank > NC(=O)C1=CN(C=C[C@H]1N1C=C2C(=N1)N=CN([C@@H](C(=O)N1CCCCCC1)C1=CC=CC=C1)C2=S)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]2O[C@H]([C@H]([O-])[C@H]2[O-])N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O > InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31-,32-,38-,39-/m1/s1 > InChIKey=XHBACRZQFHLVAV-LYPPOYJRSA-L > 19 > 95.69969935902904 > 0 > 4 > 1026.224502512 > -4 > C40H44N12O15P2S > 0 > (2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-({[(S)-{[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}methyl)oxolane-3,4-bis(olate) > 1.24 > -3.8177203197498013 > -3.27 > 1026.861 > 1 > 9 > -2 > 1.7855441775406535 > -7.034769630167342 > 4.9966936273268 > 382.66999999999996 > 278.7621 > 15 > 0 > 5.95e-01 g/l > (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-({[(S)-[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxy}methyl)oxolane-3,4-bis(olate) > 0 > DB02820 > experimental > 1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct $$$$