Mrv2104 06072104192D          

 17 18  0  0  0  0            999 V2000
 9998.914110001.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.198710001.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.629510001.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9141 9998.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.771210000.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6275 9998.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627510001.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913710000.5944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.199210000.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1992 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9137 9998.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6282 9999.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.628210000.1819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.340910000.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3409 9998.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0554 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055410000.1819    0.0000 C   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
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
  8  1  1  1  0  0  0
 11  4  1  0  0  0  0
 14 13  1  0  0  0  0
 13  7  1  1  0  0  0
 12 15  1  0  0  0  0
 12  6  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000105

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/s2

> <INCHI_KEY>
USDOQCCMRDNVAH-JCUKGLBFNA-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>
26.502309259648833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.448347697666667

> <ALOGPS_LOGS>
-4.29

> <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>
68.5984

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-cadinene

> <JCHEM_VEBER_RULE>
1

$$$$