Mrv0541 05031420132D          

 27 28  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -1.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 15  1  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  2  0  0  0  0
 19 12  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12316

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]/C(=C(/[H])\C(\C)=C(/[H])C(O)=O)/C(/[H])=C(/C)\C(\[H])=C1/CCCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+

> <INCHI_KEY>
PPGNMFUMZSAZCW-VOYUZAMQSA-N

> <FORMULA>
C20H22O2

> <MOLECULAR_WEIGHT>
294.3875

> <EXACT_MASS>
294.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9965757175598456

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80934253891003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6Z)-3,7-dimethyl-8-[(1E)-1,2,3,4-tetrahydronaphthalen-1-ylidene]octa-2,4,6-trienoic acid

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.998114580000001

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.536059277769905

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
94.70169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12316

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
9CUAB30

> <SYNONYMS>
RETINOID 9CUAB30

$$$$