13387
  -OEChem-10051722473D

 16 16  0     0  0  0  0  0  0999 V2000
    1.0953   -1.7042    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.5758    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.3643    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.3470   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.9910   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -0.7974   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.2054    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.5790   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    0.3907    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    1.6553   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    2.2264    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -1.2275   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -1.7915    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.4539    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    1.9166    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    1.7321   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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  4  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  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12521

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

> <INCHI_KEY>
SECXISVLQFMRJM-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0178802549290677e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
10.702905175390992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyrrolidin-2-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.35593323266666665

> <ALOGPS_LOGS>
0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.695104608365737

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
27.1546

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$