764
  -OEChem-10051719543D

 16 17  0     0  0  0  0  0  0999 V2000
    0.2823    2.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -1.4308   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    0.7135    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.5059    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.7775    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -1.1758    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.4956   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.8699   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.4175   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -0.5374   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -0.5199    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -2.4326   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    1.6101    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.6258    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.1877    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.6504    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02377

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

> <INCHI_KEY>
UYTPUPDQBNUYGX-UHFFFAOYSA-N

> <FORMULA>
C5H5N5O

> <MOLECULAR_WEIGHT>
151.1261

> <EXACT_MASS>
151.049409807

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0071041510904885806

> <JCHEM_AVERAGE_POLARIZABILITY>
13.339986140369138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.5893389343333332

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.546347917806903

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.130324944250164

> <JCHEM_PKA_STRONGEST_BASIC>
3.424046121423038

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
38.9011

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$