Mrv1652309072205222D          

 17 18  0  0  1  0            999 V2000
    2.9545    5.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    2.6067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8082    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    2.1218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8841    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    2.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
  7 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242925

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(3)8-4-7-14(15,2)10-16/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t14-,15+/m0/s1

> <INCHI_KEY>
AOYZAQMDZPHFIS-LSDHHAIUSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.130047670321964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R)-2-(hydroxymethyl)-1,2-dimethylcyclopentyl]-4-methylphenol

> <JCHEM_LOGP>
3.4598646413333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.091350020618933

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.909563403015442

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7589351939642297

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
69.94420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R)-2-(hydroxymethyl)-1,2-dimethylcyclopentyl]-4-methylphenol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0242925

> <GENERIC_NAME>
2-[(1s,2r)-2-(hydroxymethyl)-1,2-dimethylcyclopentyl]-4-methylphenol

$$$$