11230
  -OEChem-10051722533D

 29 29  0     1  0  0  0  0  0999 V2000
    0.7166   -0.0497    1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.0036    0.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1114    0.0357   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.2315   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.2911   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.2866    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    0.0432   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    1.1964   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.2474    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.2558   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.0060    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.1185   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -2.1629   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -1.2335   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.5548   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    2.1267    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.6574    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.0178   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    2.1334   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    1.2629    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    1.2360   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.1908   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.4875    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.1730   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -2.1122   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    0.0622    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    1.0062    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -0.4447    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.5877   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1(O)CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3

> <INCHI_KEY>
WRYLYDPHFGVWKC-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.70445816860097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3302049676666665

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.999288199495165

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6121113415408138

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.3079

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpinen-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$