Mrv0541 02231219382D          

 40 39  0  0  0  0            999 V2000
   21.2312  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0886  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6619  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3744  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5168  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3763  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9455  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3736  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0880  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8051  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5194  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8030  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9475  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0900  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6605  -18.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2325  -15.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9455  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0880  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8051  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8030  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9475  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0900  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6605  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2325  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6600  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8025  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0906  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2331  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5174  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3755  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3750  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5181  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8043  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9462  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9469  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5187  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2318  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6612  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0894  -17.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8037  -16.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 26  2  0  0  0  0
 19 27  2  0  0  0  0
 20 29  2  0  0  0  0
 21 28  2  0  0  0  0
 22 30  2  0  0  0  0
 22 33  1  0  0  0  0
 23 31  2  0  0  0  0
 23 34  1  0  0  0  0
 24 32  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB030661

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\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/C40H58/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/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
ATCICVFRSJQYDV-XILUKMICSA-N

> <FORMULA>
C40H58

> <MOLECULAR_WEIGHT>
538.8885

> <EXACT_MASS>
538.453851856

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
74.17194331874046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
12.293753476

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
196.6894

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neurosporene

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030661

> <GENERIC_NAME>
all-trans neurosporene

$$$$