Mrv0541 02231218212D          

 11 12  0  0  0  0            999 V2000
   12.1750  -11.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750  -14.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6701  -12.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6701  -14.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4605  -12.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7460  -14.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895  -12.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895  -13.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750  -12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4605  -13.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1516  -13.3607    0.0000 C   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
  3  7  1  0  0  0  0
  3 11  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02377

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02377

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01672

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanine

$$$$