84682
  -OEChem-10051719583D

 15 14  0     1  0  0  0  0  0999 V2000
   -0.5176   -1.3555   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -0.0201    0.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7346    0.6996   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    0.6824   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.0063    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -0.0723    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    0.7499   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    1.7291    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    0.7092   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.1392    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    1.7076    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -1.0113   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.0909    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.5598   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.3142   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02606

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

> <INCHI_KEY>
BTANRVKWQNVYAZ-SCSAIBSYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3571619710871437e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
9.03338336161798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-butan-2-ol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7773283056666666

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68625361490547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6238326688403466

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
21.9527

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$