448374 -OEChem-07102017183D 32 34 0 1 0 0 0 0 0999 V2000 1.9991 -0.5211 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 2.2651 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 2.1367 0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 -2.5971 0.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -0.2599 0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.8922 -0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 1.5460 0.5498 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 0.8102 0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 -1.4265 -0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 0.9881 -0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0559 0.4144 0.3940 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1720 1.0190 -0.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3035 -0.2630 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7054 -1.4649 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 0.2861 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -1.5697 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -0.7415 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 -0.4437 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 1.7140 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 0.3248 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 1.1846 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 1.0995 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -0.1470 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 -1.3051 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 -1.6964 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 2.1642 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 2.1004 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -2.2406 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 -2.4153 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 2.7072 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 -2.3629 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6260 -1.1855 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 19 30 1 0 0 0 0 M END > BMOL0000023 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OIRDTQYFTABQOQ-DEGSGYPDSA-N/SDF?record_type=3d > [H][C@@]1(CO)O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@]([H])(O)[C@@]1([H])O > InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1 > OIRDTQYFTABQOQ-DEGSGYPDSA-N > C10H13N5O4 > 267.245 > 267.096753919 > 8 > 32 > 0.008228449780690527 > 25.10875496824487 > 1 > 4 > 0 > 0 > (2S,3S,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol > -1.21 > -2.0909638716666668 > -1.28 > 0 > 0 > 3 > 0 > 13.891216626643676 > 12.45400327600706 > 3.938763097294345 > 139.54 > 63.1956 > 2 > 1 > 1.40e+01 g/l > ethane > 0 $$$$