99479
  -OEChem-10051722593D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.5771    1.0221    0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.8890   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    0.1325   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -1.2272    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.8943    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.9013    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    0.4753    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    0.8187    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    0.0046   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -1.3517    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.3853    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.9270   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -0.4411   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -2.8170   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    2.8569    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.8992   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -1.8951    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -1.0730    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -2.3039   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -2.7279    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.9823    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    1.8092    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    0.2256    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.9882   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -0.3940   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -0.6445   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -3.0326   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -3.2472    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -3.3423   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    3.2768    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    3.3705   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    3.1075   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    1.5709    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    2.0014   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    2.8958    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -0.1960   -0.4376 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 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(O)C(C)=C2CCC(C)(C)OC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3

> <INCHI_KEY>
SEBPXHSZHLFWRL-UHFFFAOYSA-N

> <FORMULA>
C14H20O2

> <MOLECULAR_WEIGHT>
220.3074

> <EXACT_MASS>
220.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00015733090439134335

> <JCHEM_AVERAGE_POLARIZABILITY>
25.8442656825995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.233882261

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.803117623650678

> <JCHEM_PKA_STRONGEST_BASIC>
-4.851264063422418

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
66.59330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$