3454 -OEChem-10051719273D 31 32 0 0 0 0 0 0 0999 V2000 -2.0322 0.4769 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 1.5268 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -1.6926 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 1.0628 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 0.8327 -0.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.2650 -0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 2.1778 -0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -1.0467 0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -3.1366 0.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 0.1163 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 0.4257 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 0.0563 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 0.8807 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 2.1174 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 0.1975 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 -1.2950 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 0.3411 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 -1.7764 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 0.8339 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 1.1165 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -0.5778 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -0.0616 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -0.4597 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 -1.3695 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 -2.0132 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 2.9622 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -1.8813 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 2.1145 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 -2.6008 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -3.6864 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -3.6314 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 17 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > DB01004 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IRSCQMHQWWYFCW-UHFFFAOYSA-N/SDF?record_type=3d > NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 > InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) > IRSCQMHQWWYFCW-UHFFFAOYSA-N > C9H13N5O4 > 255.2306 > 255.096753929 > 7 > 31 > -0.0006914156310745919 > 24.15416477344886 > 1 > 4 > 0 > 0 > 2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-1H-purin-6-one > -1.83 > -2.179902508666667 > -1.35 > 0 > 0 > 2 > 0 > 14.298583858158835 > 10.159805549046409 > 0.57816007428038 > 134.99 > 61.029300000000006 > 5 > 1 > 1.15e+01 g/l > biotin > 0 $$$$