"theophylline" . "ChemAxon" . "4.02" . "1" . "C7H13NO3" . "InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1" . "4" . "0" . "46.23" . "(1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol" . "3.88" . "[H][C@]12CS[C@]([H])(CCCCC(O)=O)[C@@]1([H])NC(=O)N2" . "ALOGPS" . "121.39" . "285.3128" .