14759
  -OEChem-10061700343D

 31 31  0     0  0  0  0  0  0999 V2000
    0.6464    2.2869   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -0.1160    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.0431   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -0.0716   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.0723   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -0.2598    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    1.0567   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.3232   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -0.2555    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.3198    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.9323    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.4475   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -0.4534    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.6718    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -1.0694    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.9787   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.7374   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.8881   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.8588   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    0.5406    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -1.2086    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -2.2089   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -1.0670   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -0.3898    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381    0.6922   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.8145    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.4288   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    0.4501    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -0.6258    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -1.2876    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    2.2095   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13908

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC1=CC=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3

> <INCHI_KEY>
CKGWFZQGEQJZIL-UHFFFAOYSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.275

> <EXACT_MASS>
178.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14700805372812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-pentylphenol

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.4747979330000005

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.390061886363817

> <JCHEM_PKA_STRONGEST_BASIC>
-5.474276031993935

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.525299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amylmetacresol

> <JCHEM_VEBER_RULE>
1

$$$$