Mrv0541 02231219572D          

 22 22  0  0  1  0            999 V2000
    8.6528   -5.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1378   -5.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1377   -6.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9224   -5.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9224   -6.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6427   -5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -5.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715   -5.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800   -5.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2088   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9292   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6368   -6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3514   -6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0658   -6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7803   -6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948   -6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2092   -6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237   -6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6382   -6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -7.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -4.6704    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023392

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1

> <INCHI_KEY>
UKVVPDHLUHAJNZ-UXHICEINSA-N

> <FORMULA>
C20H40

> <MOLECULAR_WEIGHT>
280.5316

> <EXACT_MASS>
280.31300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.04806458602158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-heptyl-2-octylcyclopentane

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
8.576274162666666

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
91.9152

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8β-prostane

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023392

> <GENERIC_NAME>
8-Isoprostane

$$$$