60786 -OEChem-10051722483D 34 36 0 1 0 0 0 0 0999 V2000 -1.7304 0.5207 -2.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 0.8096 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.4021 -0.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -0.6036 0.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -2.1616 -0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 1.3218 0.3659 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 0.8034 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 3.0067 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -0.4712 -0.5324 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3762 -0.0303 0.4954 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4298 -0.5646 0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2046 -0.7808 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 0.5692 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 0.7175 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 0.0259 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -1.9351 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -0.9273 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.5628 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 1.6646 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -1.4589 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 1.0516 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -1.4376 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 -0.2995 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -1.8402 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 1.5887 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 0.3467 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 0.6740 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 1.6293 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -2.6992 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 1.1820 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 0.0317 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 2.0350 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 3.6583 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 3.3859 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 31 1 0 0 0 0 3 18 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 32 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB12531 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GWFOVSGRNGAGDL-FSDSQADBSA-N/SDF?record_type=3d > NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)[C@H]2CO)C(=O)N1 > InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1 > GWFOVSGRNGAGDL-FSDSQADBSA-N > C11H15N5O3 > 265.273 > 265.117489363 > 6 > 34 > 26.096534143895386 > 1 > 4 > 0 > 0 > 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-6,9-dihydro-1H-purin-6-one > -1.15 > -2.1143126406666664 > -1.55 > 0 > 3 > 0 > 15.124089553899633 > 10.168571993655075 > 0.6688502044912628 > 125.76 > 67.4355 > 3 > 1 > 7.54e+00 g/l > 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one > 0 $$$$