3776
  -OEChem-10051719533D

 12 11  0     0  0  0  0  0  0999 V2000
   -0.0004    1.3572   -0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0177    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.6878   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.6871   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0646    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -1.7139    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.1484    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.7138   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -1.7132    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -0.1471    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -0.7131   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.3242   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  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>
DB02325

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

> <INCHI_KEY>
KFZMGEQAYNKOFK-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>
1.4972418398865822e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
7.1373816572351085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-ol

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.2548059106666668

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.262586277858762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8091447620645764

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.4287

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$