79639
  -OEChem-12161918563D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.4114    2.4924    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.5709    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -1.4297    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.6150   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    0.2678    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -2.0281   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.4677   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    0.8629   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.7241    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -1.7698   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    1.3030   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.9989    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -2.4200    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    0.9544    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -2.3449    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.3438   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -2.9971    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -1.8477   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02489

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=NC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)

> <INCHI_KEY>
UUWJNBOCAPUTBK-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.1527

> <EXACT_MASS>
165.065059871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006760849831053661

> <JCHEM_AVERAGE_POLARIZABILITY>
15.481004255199972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-methyl-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.9225909886666666

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.169433199570678

> <JCHEM_PKA_STRONGEST_BASIC>
0.6259074602854625

> <JCHEM_POLAR_SURFACE_AREA>
85.3

> <JCHEM_REFRACTIVITY>
42.921499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

$$$$