Mrv2104 06072104232D          

 40 39  0  0  0  0            999 V2000
    0.5974   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   12.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   12.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7434   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7434    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0302    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4592    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1736    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8881    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6026    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3171    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6026    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000460

> <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-BYUNHUQQSA-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>
70.57062384304534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,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>
prolycopene

> <JCHEM_VEBER_RULE>
0

$$$$