151419 -OEChem-03012112453D 33 34 0 0 0 0 0 0 0999 V2000 0.2228 2.0195 0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 -2.6312 0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1246 0.4106 -0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 0.4805 -1.7614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 -0.3075 0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 -1.6990 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 1.5774 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -0.4395 -0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -0.2131 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 0.6917 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -0.5340 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 -0.0224 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 0.9109 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 -1.6277 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 0.1395 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 0.8488 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -2.9821 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 3.0098 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 0.3676 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 -1.1185 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 0.6297 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -0.8732 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 0.8586 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 0.9956 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -0.7649 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 1.3063 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 -2.9577 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -3.8051 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -3.1520 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 3.4300 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 3.4228 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 3.2262 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7615 0.5476 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > DBMET03233 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WKASGTGXOGALBG-UHFFFAOYSA-N/SDF?record_type=3d > CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C > InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17) > WKASGTGXOGALBG-UHFFFAOYSA-N > C11H14N4O4 > 266.257 > 266.101504947 > 5 > 33 > -0.9994560591791724 > 26.03672841445982 > 1 > 1 > 0 > 0 > 4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoic acid > -0.5419883419999996 > 0 > -1 > 2 > -1 > 3.735794770148313 > -1.1617451465864446 > 95.74000000000001 > 65.3702 > 4 > 1 > N-demethyldiltiazem > 0 $$$$