18597
  -OEChem-10262011113D

 25 25  0     0  0  0  0  0  0999 V2000
    3.5094    0.3679   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.0365   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.0519   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -1.0996   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    0.5905   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    0.5872    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    1.3094   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.9934    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -2.4570   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    1.4155    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    0.2641    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.0775   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    1.6703   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.4307   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    0.1375   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.1316    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    0.4274    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    1.6667    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    2.2209    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -1.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -3.2466   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -2.6066    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -2.6072   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.4009    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    1.3096   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15901

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3

> <INCHI_KEY>
IJALWSVNUBBQRA-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.064298031241689e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
17.749508662841922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-4-(propan-2-yl)phenol

> <JCHEM_LOGP>
3.428111034333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.391014453123324

> <JCHEM_PKA_STRONGEST_BASIC>
-5.443191639226717

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
o-cymen-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$