Marvin 09190816552D 11 11 0 0 0 0 999 V2000 8.1395 -6.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -7.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -6.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -8.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -6.9231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -7.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9241 -6.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4090 -7.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 -8.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3933 -7.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -5.6856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 2 1 2 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 9 8 2 0 0 0 0 3 11 2 0 0 0 0 M END > CHEBI:31822 > mercaptopurine hydrate > 3 > mercaptopurine monohydrate; Mercaptopurine hydrate; 6-Mercaptopurine monohydrate; 6-Mercaptopurine hydrate; 1,7-dihydro-6H-purine-6-thione monohydrate; 1,7-dihydro-6H-purine-6-thione hydrate > 1,7-dihydro-6H-purine-6-thione--water (1/1) > C5H4N4S.H2O; C5H6N4OS > 170.19350 > 170.02623 > 0 > O.S=c1[nH]cnc2nc[nH]c12 > InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2 > WFFQYWAAEWLHJC-UHFFFAOYSA-N > 10466538 > 6112-76-1 > 6112-76-1 > DB01033 > D00161 $$$$