PT1
  Mrv0541 02231217302D          

 23 25  0  0  0  0            999 V2000
   -2.8030   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04196

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.936682004771598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
312.09708828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.7776308836666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
312.2835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773807801362606

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726166594859857

> <JCHEM_PKA_STRONGEST_BASIC>
2.6700655183374717

> <JCHEM_POLAR_SURFACE_AREA>
147.14000000000001

> <JCHEM_REFRACTIVITY>
84.16869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pteroic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pteroic Acid

$$$$