Mrv2104 06072104222D          

 40 39  0  0  0  0            999 V2000
    1.8298   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443  -10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022  -10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601  -10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4035   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1181  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8325   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1181  -10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5470  -10.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2615   -9.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2615   -8.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9759   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -8.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9759   -7.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4049   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1194   -8.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8339   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5483   -8.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8339   -7.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2628   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9773   -8.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6917   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4062   -8.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6917   -7.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1207   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8352   -8.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5497   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2642   -8.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5497   -7.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000363

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11-,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
OAIJSZIZWZSQBC-BOJOQWLHSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
72.50914158500649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14Z,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
11.931831819333333

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
197.80600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14Z,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <JCHEM_VEBER_RULE>
0

$$$$