Mrv1652309052201102D          

 20 23  0  0  1  0            999 V2000
   -0.8486   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2128   -0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4315    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8234    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9266    0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    0.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3891   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0203662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CCC3=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16+,17+,19+,20+/m1/s1

> <INCHI_KEY>
GNNRCBBKCVNPSC-ORZNMBHWSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.36238397413683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,10S,12R)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane

> <JCHEM_LOGP>
5.616138165333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.64639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10S,12R)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0203662

> <GENERIC_NAME>
aphidicol-16-ene

$$$$