Mrv1909 02272023532D          

  5  4  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03900

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)O

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

> <INCHI_KEY>
DKGAVHZHDRPRBM-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>
3.5518060093902845e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
8.938792591666179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropan-2-ol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5353825790000001

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.086988764524413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4485511143970207

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-L-methyl-fucose

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03900

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
tert-butanol

> <SYNONYMS>
1,1-dimethylethanol; t-butanol; t-butyl alchohol; t-Butyl alcohol; t-Butylalkohol; tert-butanol; tert-butyl alcohol; tertiary-butyl alcohol; trimethylcarbinol; trimethylmethanol

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