Mrv0541 06151310142D          

 15 16  0  0  0  0            999 V2000
   -1.4039    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    4.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    1.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -0.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    1.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 10 12  1  4  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00798

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(O1)C=NN1CC(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O3/c9-6-2-1-5(15-6)3-10-12-4-7(13)11-8(12)14/h1-3H,4,9H2,(H,11,13,14)

> <INCHI_KEY>
KLJOOBXQOIHZQM-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O3

> <MOLECULAR_WEIGHT>
208.1741

> <EXACT_MASS>
208.059640142

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000000472964977

> <JCHEM_AVERAGE_POLARIZABILITY>
19.64569958091545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(5-aminofuran-2-yl)methylidene]amino}-4-hydroxy-2,5-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.0367170044568352

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.884318391213931

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9635826523979333

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0016204017804444968

> <JCHEM_POLAR_SURFACE_AREA>
104.42

> <JCHEM_REFRACTIVITY>
50.81150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00798

> <NAME>
Aminofurantoin

$$$$