Mrv0541 02241221082D          
 
 12 13  0  0  1  0            999 V2000
   13.6594  -10.6304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3768   -9.3857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3768  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6450  -11.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6594   -8.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455   -9.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9205  -11.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446  -11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6594   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246   -8.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9148   -8.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  2 12  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM023743

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@]1(CC(=O)C2=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1

> <INCHI_KEY>
PBLWMCQDAGOTPV-SCZZXKLOSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.40042427389456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.192311755333333

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.007121393695666

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.342999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-sabinone

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Sabinone

> <CAS>
67690-48-6

$$$$