Mrv1902 03111922332D          

 30 29  0  0  0  0            999 V2000
   -8.1076    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7023    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
 25  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
 26  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  2  0  0  0  0
 27 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 28 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 29 19  1  0  0  0  0
 21 20  1  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
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11460

> <DATABASE_NAME>
drugbank

> <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_POLARIZABILITY>
56.16810415012681

> <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_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>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11460

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Squalene

> <SYNONYMS>
(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene; (E,E,E,E)-Squalene; Spinacene; Squalene; Supraene

> <PRODUCTS>
Arepanrix H5n1; Fluad Tetra

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