Mrv1652304282222102D          

 17 18  0  0  1  0            999 V2000
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    4.5888    0.0000 C   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
  6  7  1  0  0  0  0
  8  5  1  6  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
  9 13  1  6  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
  8 16  1  1  0  0  0
  3 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074854

> <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-/m1/s1

> <INCHI_KEY>
AOYZAQMDZPHFIS-HUUCEWRRSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.14576186197906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.4598646413333336

> <ALOGPS_LOGS>
-2.98

> <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>
69.9442

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0074854

> <GENERIC_NAME>
1,15-Dihydroxyherbertene

$$$$