12849769
  CDK     1202211637

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5219    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0 
  1 19  1  0  0  0  0 
  2 14  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 15  1  0  0  0  0 
  4 16  2  0  0  0  0 
  4 18  1  0  0  0  0 
  5 17  1  0  0  0  0 
  5 18  2  0  0  0  0 
  6 16  1  0  0  0  0 
  7 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10 16  1  0  0  0  0 
 10 17  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 15  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
M  END
> <ID>
CHEBI:186190

> <NAME>
3'-Hydroxytrimethoprim

> <STAR>
2

> <IUPAC_NAME>
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol

> <FORMULA>
C13H16N4O3

> <MASS>
276.296

> <MONOISOTOPIC_MASS>
276.12224

> <CHARGE>
0

> <SMILES>
O(C1=CC(CC=2C(=NC(=NC2)N)N)=CC(O)=C1OC)C

> <INCHI>
InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)

> <INCHIKEY>
HWBPOLWLLFXEJY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
27653-69-6

> <CHEMIDPLUS>
27653-69-6

$$$$