2153 -OEChem-08052608173D 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 > 2153 > 0.4 > 1 > 15 1 -0.57 10 0.69 11 0.3 12 0.3 13 0.04 14 0.27 2 -0.57 21 0.15 3 -0.42 4 -0.42 5 0.03 6 -0.57 7 0.29 8 -0.24 9 0.71 > 0 > 6 1 1 acceptor 1 2 acceptor 1 5 donor 3 5 6 13 cation 5 5 6 7 8 13 rings 6 3 4 7 8 9 10 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000086900000001 > 19.6157 > 30.561 > 10967382 1 18266458715508146407 11206711 2 18337388365482706191 13140716 1 18410855442974673353 13380535 76 18265609892758545043 16945 1 18194682562076654244 193761 8 17834395622774169607 20588541 1 18339083662036224325 21040471 1 18410575119307686368 22802520 49 18129681698333213990 2334 1 18338797921956457219 23402539 116 18199453523539890678 23463225 33 18335419036872571426 23552423 10 18260832613519911294 23559900 14 18343306947309073902 241688 4 18410854382128424057 2748010 2 18410857684958150983 5084963 1 18130509724835564474 528886 8 18411132515625768553 66348 1 18410572864170268163 > 235.87 3.57 2.67 0.57 0.2 0.72 0 -0.55 0 -0.6 0 0 0.01 0 > 510.178 > 130.4 > 2 5 10 $$$$

Theophylline

Chemistry

Also known as