7997
  -OEChem-10051719393D

 17 16  0     0  0  0  0  0  0999 V2000
    0.3301   -0.5326    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.3259    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.5742    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.3019    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    0.2523   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.1137   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -0.8869   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -1.2406   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -1.2284    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.9387   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    0.9372    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    0.8841   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.4024   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.8980    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -1.5056   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.5063    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.3610   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  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
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

> <INCHI_KEY>
YKYONYBAUNKHLG-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.394024553590322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.8018786913333336

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993792003476465

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$