2153 -OEChem-10051719113D 21 22 0 0 0 0 0 0 0999 V2000 -0.4586 2.7181 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -1.5249 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -1.4090 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 0.6039 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 1.2470 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 -0.9780 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -0.5796 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 0.7838 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 1.4926 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -0.8370 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -2.8565 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 1.1905 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.1491 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 2.2150 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -3.1483 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -3.3753 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -3.1481 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 2.2826 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 0.8410 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 0.8410 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 0.2409 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > DB00277 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZFXYFBGIUFBOJW-UHFFFAOYSA-N/SDF?record_type=3d > CN1C2=C(NC=N2)C(=O)N(C)C1=O > InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) > ZFXYFBGIUFBOJW-UHFFFAOYSA-N > C7H8N4O2 > 180.164 > 180.06472552 > 3 > 21 > 16.855400878563223 > 1 > 1 > 0 > 0 > 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione > -0.26 > -0.7693216573333334 > -0.90 > 0 > 2 > 0 > 7.815127426971925 > -0.77711753278622 > 69.30000000000001 > 44.9345 > 0 > 1 > 2.29e+01 g/l > theophylline > 0 $$$$