12023
  -OEChem-10051723573D

 13 13  0     0  0  0  0  0  0999 V2000
    1.3671    0.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -0.0015    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.6680   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    2.1735   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -2.1728   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.8359    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    0.0220   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.9304    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    1.3108   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -1.1888   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01932

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3

> <INCHI_KEY>
FEKWWZCCJDUWLY-UHFFFAOYSA-N

> <FORMULA>
C5H7N

> <MOLECULAR_WEIGHT>
81.1158

> <EXACT_MASS>
81.057849229

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.24701690906673e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.266695567781145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1H-pyrrole

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.566551318

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.083703114987447

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
25.858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$