3610
  -OEChem-10061700133D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.1392   -2.2816   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    0.4986    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.0528   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.1296   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.1970    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -0.0874   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    0.0477   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.0550   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.3286    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -1.0505   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    1.3072   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.9010    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    1.4568   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    0.3526    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.0691   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    0.6403   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.1382    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.5732    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.5076    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    1.2067    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.6552   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.0526   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -0.9675   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.7391   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    0.2149    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    1.3493    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -0.3657    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    2.1748   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -1.7654    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    2.4359   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -2.2093   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060   -0.3655    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  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
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCC1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

> <INCHI_KEY>
WFJIVOKAWHGMBH-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003010296893116631

> <JCHEM_AVERAGE_POLARIZABILITY>
22.978834395187228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hexylbenzene-1,3-diol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.102379887

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.910620947081043

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552104799647893

> <JCHEM_PKA_STRONGEST_BASIC>
-5.620601061009044

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
58.06600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$