
  Mrv0541 02231219072D          

 23 25  0  0  0  0            999 V2000
   -2.1007    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -1.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -1.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    0.8853    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000376

> <DATABASE_NAME>
M2MDB

> <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_AVERAGE_POLARIZABILITY>
31.603019147331544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.4782012373070665

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.92483323794842

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7523411213461975

> <JCHEM_PKA_STRONGEST_BASIC>
3.542918327448834

> <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

$$$$
