Mrv2104 06072104192D          

 16 17  0  0  0  0            999 V2000
 9999.2657 9998.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.405610000.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119210000.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.553310001.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.265710001.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.553210000.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.838710000.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8387 9999.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5532 9998.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978610000.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264110000.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2641 9999.3649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9786 9998.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6931 9999.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.693110000.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.403710001.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  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
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6  4  2  0  0  0  0
 15  2  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11  5  1  1  0  0  0
 12  1  1  6  0  0  0
  2 16  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000146

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/s2

> <INCHI_KEY>
YOVSPTNQHMDJAG-QRSVUVFUNA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.025115471508844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.577243062000001

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.37989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-selinene

> <JCHEM_VEBER_RULE>
1

$$$$