Mrv1909 02092017092D          

 20 20  0  0  0  0            999 V2000
   -2.4613   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  2  0  0  0  0
  3  4  2  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
  6  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 17 18  2  0  0  0  0
  4  9  1  0  0  0  0
 16 19  1  0  0  0  0
  2  3  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02914

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(C=C)=C/C=C/C(/C)=C/C=C1/C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-

> <INCHI_KEY>
FWNRILWHNGFAIN-OYUWDNMLSA-N

> <FORMULA>
C20H28

> <MOLECULAR_WEIGHT>
268.4363

> <EXACT_MASS>
268.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.326963736708514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
5.670876343333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
96.19279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02914

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00525

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Anhydrovitamin A

> <SYNONYMS>
Anhydro-retinol

$$$$