Mrv1909 11242014362D          

  9  8  0  0  0  0            999 V2000
   -0.3578    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15927

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

> <INCHI_KEY>
PGMYKACGEOXYJE-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.187

> <EXACT_MASS>
130.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.512466924820558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl acetate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.6910160213333332

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812174629618

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminacrine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amyl acetate

> <SYNONYMS>
Acetate d'amyle; Acetic acid, amyl ester; Acetic acid, pentyl ester; Amylazetat; Amylester kyseliny octove; N-Amyl acetate; Octan amylu; Pentyl acetate

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