Mrv0541 02231216452D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03175

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCO

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

> <INCHI_KEY>
InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.23483899170107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
60.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-1-ol

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.3607532809999999

> <ALOGPS_LOGS>
0.81

> <JCHEM_MASS>
60.095

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.846621484175344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9910877628217039

> <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>
1-proponol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Proponol

$$$$