31268
  -OEChem-07262210433D

 14 14  0     0  0  0  0  0  0999 V2000
    1.1902    0.0223    0.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    0.7434    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -0.7806    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    1.1654   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1506   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    1.1397   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    1.1052    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -1.1602    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.1959   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.3366   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.0796    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -2.0519    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.3211   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0391   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16858

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$