Mrv1909 07262214432D          

  5  5  0  0  0  0            999 V2000
    0.4136    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16858

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2

> <INCHI_KEY>
RWRDLPDLKQPQOW-UHFFFAOYSA-N

> <FORMULA>
C4H9N

> <MOLECULAR_WEIGHT>
71.123

> <EXACT_MASS>
71.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999960376

> <JCHEM_AVERAGE_POLARIZABILITY>
8.578814535687005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolidine

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.212918995

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.402039831164966

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
22.2344

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16858

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pyrrolidine

> <SYNONYMS>
1-Azacyclopentane; Azacyclopentane; Azolidine; Butylenimine

$$$$