bamifylline
  CDK     0223171738
null
 28 30  0  0  0  0  0  0  0  0999 V2000
    0.7186   -3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -2.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -4.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -5.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -4.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -4.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -2.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -1.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
 10 17  1  0  0  0  0 
 11 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 17 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 23  2  0  0  0  0 
 18 24  1  0  0  0  0 
 21 25  2  0  0  0  0 
 23 26  1  0  0  0  0 
 24 27  2  0  0  0  0 
 26 28  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <ID>
CHEBI:135605

> <NAME>
bamifylline

> <STAR>
2

> <SYNONYM>
benzethamophylline; benzetamophylline; bamiphylline

> <FORMULA>
C20H27N5O3

> <MASS>
385.461

> <MONOISOTOPIC_MASS>
385.21139

> <CHARGE>
0

> <SMILES>
C(CN(CCO)CC)N1C2=C(N=C1CC3=CC=CC=C3)N(C)C(N(C2=O)C)=O

> <INCHI>
InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3

> <INCHIKEY>
VVUYEFBRTFASAH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2016-63-9

$$$$