69736
  -OEChem-02202000093D

 21 22  0     0  0  0  0  0  0999 V2000
    4.1148   -0.4392   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -2.5812    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.2878   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -0.8042    0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    1.9199    0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.9982   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038    0.7482   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.9674    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.3711    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    0.1604    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -1.4036    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.2812   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.4970    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.2645    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    2.2661   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    2.2809    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610    0.4722    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -1.2160    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    0.1109   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    1.7413   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697   -0.9220   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XGWIBNWDLMIPNF-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$