Mrv1652304282206202D          

 17 18  0  0  1  0            999 V2000
   -1.7805    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.6067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2639    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    5.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  6  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(O)C(=C1)[C@@]1(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3/t15-/m1/s1

> <INCHI_KEY>
GPNWEPCCGRBHED-OAHLLOKOSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.08445766078598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.437070476333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.444962066156712

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.740542426635875

> <JCHEM_PKA_STRONGEST_BASIC>
-5.809355940041141

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
70.15039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0059060

> <GENERIC_NAME>
(-)-Herbertenediol

$$$$