263
  -OEChem-10051719493D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.4187    0.3489   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.3421    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.5181    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -0.5090   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.3361   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    0.9861    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    1.0212   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.1695   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -1.1673    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -1.1426   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.1505    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.9724   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    0.9795    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -0.3002   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.8920   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  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>
DB02145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

> <INCHI_KEY>
LRHPLDYGYMQRHN-UHFFFAOYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.026500461821511e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
9.214856371458051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-1-ol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.805321946

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.954258074443697

> <JCHEM_PKA_STRONGEST_BASIC>
-1.944007518238327

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$