Mrv0541 02231219542D          

  8  8  0  0  0  0            999 V2000
   35.3109  -24.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8694  -26.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2457  -25.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9131  -25.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6582  -24.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5782  -25.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8331  -24.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6978  -25.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02543

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

> <INCHI_KEY>
WRHZVMBBRYBTKZ-UHFFFAOYSA-N

> <FORMULA>
C5H5NO2

> <MOLECULAR_WEIGHT>
111.0987

> <EXACT_MASS>
111.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995872736694488

> <JCHEM_AVERAGE_POLARIZABILITY>
10.236333320971507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.6307139603333332

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.17399397077847

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.615841528211022

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
27.9505

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02543

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrrole-2-Carboxylate

$$$$