Mrv0541 01111302132D          

 18 20  0  0  0  0            999 V2000
    0.0551    1.5261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0551   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -0.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2174    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.0682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5899    0.1868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5899    1.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6294   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -0.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.4393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4461    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  9  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
  9 13  1  6  0  0  0
 10 14  1  6  0  0  0
  1 15  1  6  0  0  0
  9  1  1  0  0  0  0
  3 16  1  1  0  0  0
 10 16  1  1  0  0  0
 16 17  1  1  0  0  0
 16 18  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM030810

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@H]3CC[C@]1(C)[C@](O)(CC[C@@H]2CO)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14+,15+/m1/s1

> <INCHI_KEY>
RTSORXBIZDRAMP-MUGBGTHKSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.060152860536455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,6S,7S,8S)-6-(hydroxymethyl)-2,2,8-trimethyltricyclo[5.3.1.0³,⁸]undecan-3-ol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.144620475999999

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.995533310571965

> <JCHEM_PKA_STRONGEST_BASIC>
0.29786346901782823

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
68.0702

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S,7S,8S)-6-(hydroxymethyl)-2,2,8-trimethyltricyclo[5.3.1.0³,⁸]undecan-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5(1->10)-Abeo-1,12-patchoulanediol

$$$$