95873
  -OEChem-10261720153D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.3259    2.2333    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    1.6411   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    0.2034   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -0.0976    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.9320    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -0.3265    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -0.3256   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -1.4274    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6978    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.6319    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -1.7275    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -1.0392   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.2822    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.0619    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -1.4203    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -0.0125    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    0.0668   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.0139   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.4193   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -2.2466    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -2.7687    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.6338   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -0.6294    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -2.1218    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    2.3368   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    2.4895   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  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 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC=C(C)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3

> <INCHI_KEY>
LYUBXLHGANLIMX-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.678918726713864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-6-(propan-2-yl)benzene-1,2-diol

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
3.1245457126666665

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.274388482127442

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.886502174920727

> <JCHEM_PKA_STRONGEST_BASIC>
-6.037620061626645

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.2518

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-6-methylbenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$