8083
  -OEChem-10061700273D

 15 15  0     0  0  0  0  0  0999 V2000
    1.3896   -0.0002    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.0003   -0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.1989    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.1987    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.1767   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -1.1770   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    1.2491    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    2.0891   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -2.0888   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -1.2490    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    1.2186   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    2.0423    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -2.0428    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.2189   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.0004    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1COCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2

> <INCHI_KEY>
YNAVUWVOSKDBBP-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9697216327718543

> <JCHEM_AVERAGE_POLARIZABILITY>
9.465792629528416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
morpholine

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.41137892333333337

> <ALOGPS_LOGS>
0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.505514632085726

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
23.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$