Mrv2104 06072104182D          

 30 29  0  0  0  0            999 V2000
 9995.7657 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4804 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1951 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9121 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6267 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3418 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0553 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7707 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4862 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1997 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9152 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6307 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3441 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0596 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7731 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4885 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2040 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4885 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6307 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7707 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1951 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0511 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3364 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6215 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9068 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1922 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4776 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7626 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4776 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3364 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000018

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

> <INCHI_KEY>
YYGNTYWPHWGJRM-AAJYLUCBSA-N

> <FORMULA>
C30H50

> <MOLECULAR_WEIGHT>
410.73

> <EXACT_MASS>
410.39125161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27711876231917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
10.422011552666666

> <ALOGPS_LOGS>
-5.91

> <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>
144.61780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
squalene

> <JCHEM_VEBER_RULE>
0

$$$$