Ketcher 08222414082D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
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   -2.0334   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8993    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2967    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8948    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0289   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  8  1  0     0  0
  4  9  2  0     0  0
  5 10  2  0     0  0
  6 11  2  0     0  0
  7 13  1  0     0  0
 11 12  1  0     0  0
  7 10  1  0     0  0
  8 11  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 15 21  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 22 18  1  0     0  0
 19 23  1  0     0  0
 19 20  2  0     0  0
 21 22  2  0     0  0
M  END
> <ID>
CHEBI:37055

> <NAME>
4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

> <STAR>
3

> <SYNONYM>
pteroic acid; 4-{[(2-amino-3,4-dihydro-4-oxopteridin-6-yl)methyl]amino}benzoic acid

> <IUPAC_NAME>
4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

> <FORMULA>
C14H12N6O3

> <MASS>
312.289

> <MONOISOTOPIC_MASS>
312.09709

> <CHARGE>
0

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(=O)N1

> <INCHI>
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

> <INCHIKEY>
JOAQINSXLLMRCV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
325845

$$$$