Mrv0541 05061309192D          

 20 22  0  0  0  0            999 V2000
    2.3598    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030411

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3

> <INCHI_KEY>
XDSYKASBVOZOAG-UHFFFAOYSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.588838369404876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.8754919800000005

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
88.61759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene

> <JCHEM_VEBER_RULE>
1

> <NAME>
ent-8(14),15-Pimaradiene

$$$$