1673
  -OEChem-01012023293D

 18 19  0     0  0  0  0  0  0999 V2000
   -1.5067    0.4847    0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.8865    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    2.0321   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.5206   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    1.1854   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -0.5964    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.3214    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.9567   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.7490    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.3037   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -2.3865   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    2.5647   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.2446   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.1361    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -0.6146    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -3.4730   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    2.1401   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    0.4089   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04104

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=NC(N)=C2N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3

> <INCHI_KEY>
FSASIHFSFGAIJM-UHFFFAOYSA-N

> <FORMULA>
C6H7N5

> <MOLECULAR_WEIGHT>
149.1533

> <EXACT_MASS>
149.070145249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016952861778938834

> <JCHEM_AVERAGE_POLARIZABILITY>
14.47668525793151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-3H-purin-6-amine

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.3073366643333334

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.30926607035143

> <JCHEM_PKA_STRONGEST_BASIC>
2.2635667056013506

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
41.495999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$