5957 -OEChem-07102017183D 47 49 0 1 0 0 0 0 0999 V2000 2.4265 -1.6857 -1.6031 P 0 0 1 0 0 0 0 0 0 0 0 0 3.9689 0.2041 0.0446 P 0 0 2 0 0 0 0 0 0 0 0 0 2.2747 1.3030 2.1955 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 -1.3778 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -2.3641 0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.9668 1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -1.9591 -0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 -1.1490 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -3.1624 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -0.7820 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 0.2051 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.3830 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 0.3384 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 2.5340 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 0.6865 2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 1.6552 3.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.2831 0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 2.2916 0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 0.6511 -0.9276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 2.9223 -1.8204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 4.5242 -1.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -2.1242 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1230 -3.3336 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4294 -1.1072 0.8967 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7601 -2.7011 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0836 -2.5627 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.0320 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 1.0847 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 2.2726 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 3.2377 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 1.6671 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -1.7973 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -4.0831 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -1.2132 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -3.2397 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 -1.9406 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -3.5479 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 -2.5765 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -4.3847 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 0.7349 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 1.4585 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 4.7619 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 5.2080 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -3.6443 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 1.6396 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 3.3749 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.1452 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 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 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 38 1 0 0 0 0 6 23 1 0 0 0 0 6 39 1 0 0 0 0 7 26 1 0 0 0 0 9 44 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 27 2 0 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 20 31 2 0 0 0 0 21 30 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 28 40 1 0 0 0 0 29 30 2 0 0 0 0 31 41 1 0 0 0 0 M END > DB00171 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZKHQWZAMYRWXGA-KQYNXXCUSA-N/SDF?record_type=3d > [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O > InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 > ZKHQWZAMYRWXGA-KQYNXXCUSA-N > C10H16N5O13P3 > 507.181 > 506.995745159 > 14 > 47 > -3.4233390069148704 > 39.06908554449487 > 0 > 7 > 0 > 0 > ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid > -0.84 > -5.358933784798383 > -2.05 > 1 > -3 > 3 > -4 > 1.5478651363018323 > 0.8996633965155931 > 4.929998783114609 > 279.13 > 95.81429999999997 > 8 > 0 > 4.49e+00 g/l > ethane > 0 $$$$