12473
  -OEChem-10051719573D

 13 13  0     0  0  0  0  0  0999 V2000
    2.0093   -1.1978    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    1.0661    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.0687   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.0673   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.1505   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -0.7272    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.6477    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    0.0621   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.0146   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    2.1910   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -1.4906    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    1.2242    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -1.1702    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  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
  3  9  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
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$