7991
  -OEChem-10051719543D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.7319   -0.7273   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    1.3125    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    0.2153    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.5499    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.6973    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    0.3543   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    0.0924    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.8715    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.8738   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -1.1882    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -1.2155   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -1.3268    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.3385   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -0.2443   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.9797   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.0106    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2216   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  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
M  END
> <DATABASE_ID>
DB02406

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

> <INCHI_KEY>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9897824417096217

> <JCHEM_AVERAGE_POLARIZABILITY>
11.225059262005129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.3663274626666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.013807378650193

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$