Mrv1652309042000222D          

 23 25  0  0  0  0            999 V2000
   -2.1993    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -1.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    2.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030621

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N6O3/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/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)

> <INCHI_KEY>
WBFYVDCHGVNRBH-UHFFFAOYSA-N

> <FORMULA>
C14H14N6O3

> <MOLECULAR_WEIGHT>
314.2994

> <EXACT_MASS>
314.112738344

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60301914773058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.26374587966666674

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.625756651743142

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.722559013545812

> <JCHEM_PKA_STRONGEST_BASIC>
1.7618126836811636

> <JCHEM_POLAR_SURFACE_AREA>
141.2

> <JCHEM_REFRACTIVITY>
93.10359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydropteroic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030621

> <GENERIC_NAME>
7,8-dihydropteroate

$$$$