61207
  -OEChem-10051720023D

 17 16  0     0  0  0  0  0  0999 V2000
    0.2376    1.0333   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -0.8828    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    0.5746    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -0.8748   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.6622   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.2462    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -1.5445    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -1.5374    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    1.2189   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    1.2121    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -0.1914    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -1.5172   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -1.5457   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -0.2322   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    1.5715   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3

> <INCHI_KEY>
RUPAXCPQAAOIPB-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>
10.930656053353093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl formate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.9278092813333334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832106996418385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.727900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$