Mrv1909 02202005092D          

 14 15  0  0  0  0            999 V2000
    0.7144   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03197

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=NC(CO)=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)

> <INCHI_KEY>
XGWIBNWDLMIPNF-UHFFFAOYSA-N

> <FORMULA>
C7H7N5O2

> <MOLECULAR_WEIGHT>
193.1628

> <EXACT_MASS>
193.059974493

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3297714861337417e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.65752401350594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(hydroxymethyl)-1,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.1262424403333333

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.844670345773418

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.599363688901583

> <JCHEM_PKA_STRONGEST_BASIC>
1.3013686309938215

> <JCHEM_POLAR_SURFACE_AREA>
113.49000000000001

> <JCHEM_REFRACTIVITY>
47.6767

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopimelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03197

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxymethylpterin

> <SYNONYMS>
2-Amino-4-hydroxy-6-hydroxymethyl-pteridine; 6-(Hydroxymethyl)pterin; Pterin-6-methanol; Rana-pterin 3; Ranachrome 3

$$$$