1031
  -OEChem-10051720103D

 12 11  0     0  0  0  0  0  0999 V2000
    1.8381   -0.1603   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -0.5081    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.5200    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.1484   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.1648   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -1.1579    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.1530   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.1632    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.7717   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.6130   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    0.7789    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -0.6971    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03175

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

> <INCHI_KEY>
BDERNNFJNOPAEC-UHFFFAOYSA-N

> <FORMULA>
C3H8O

> <MOLECULAR_WEIGHT>
60.095

> <EXACT_MASS>
60.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.783762927523343e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.234838991701065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-1-ol

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.3607532809999999

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.846621484175344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9910877628217036

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.5339

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$