Mrv2104 06072104192D          

 11 12  0  0  0  0            999 V2000
10002.8310 9996.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.0501 9997.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.3827 9997.0867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.6376 9996.3021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.4626 9996.3021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.7175 9997.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8304 9997.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0235 9997.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0849 9998.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5273 9995.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.2248 9995.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  1  1  6  0  0  0
  4  1  1  6  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000085

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@]12C[C@H]1[C@](C)(O)CC2

> <INCHI_IDENTIFIER>
InChI=1/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/s2

> <INCHI_KEY>
KXSDPILWMGFJMM-WYVCTLLJNA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0189088454446897e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.681223200435564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.8920337026666663

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.131154204711283

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9918331508592839

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.5544

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-thujanol

> <JCHEM_VEBER_RULE>
1

$$$$