12348
  -OEChem-11242009363D

 23 22  0     0  0  0  0  0  0999 V2000
    1.4830    0.5120    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -1.3223   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.3447    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    0.5125    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    0.5209   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.3424    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943   -0.3295   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -0.1132   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.9066   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.9824    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0098   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.1703    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    1.1777   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    1.1709    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    1.1715   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.9801   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.9760    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -0.9669   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -0.9714    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    0.3097   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.5281    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    1.5211   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.3975   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$