61361
  -OEChem-10051722523D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.3884    1.3796   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    2.8718    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -0.0510   -0.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6158   -0.6002    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.5398   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -0.0890   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.5244    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -0.6713    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    1.7484   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.8248   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.3733    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -0.1910    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -2.0115    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -0.9189    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.2090   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -0.3089    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -1.6968    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.0057   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -0.3612   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.3832    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -1.7663    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -2.6709   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    1.2194    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.4933   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    0.8997    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2563   -0.6185    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -3.0113    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -1.0837    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12749

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1OC(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

> <INCHI_KEY>
HJXMNVQARNZTEE-UHFFFAOYSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.2384

> <EXACT_MASS>
190.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1777858339347868e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
21.287556905785287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.3561848309999998

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.92893362240197

> <JCHEM_PKA_STRONGEST_BASIC>
-6.930943319783302

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.78270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$