Mrv0541 04191212122D          

 24 24  0  0  0  0            999 V2000
   -2.3125    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 17  1  0  0  0  0
 17  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 21  1  0  0  0  0
 21 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 23 16  2  0  0  0  0
 16 19  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00459

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+

> <INCHI_KEY>
IHUNBGSDBOWDMA-AQFIFDHZSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.4293

> <EXACT_MASS>
326.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9941236102650642

> <JCHEM_AVERAGE_POLARIZABILITY>
38.576298292691945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.5870487256666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7716702030997595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820120196896342

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.16649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00459

> <SECONDARY_ACCESSION_NUMBERS>
APRD00778

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acitretin

> <SYNONYMS>
(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid; Acitretin; Acitretina; Acitretine; Acitretinum; all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid; Etretin

> <PRODUCTS>
Acitretin; Jamp Acitretin; Mint-acitretin; Soriatane; Taro-acitretin

> <INTERNATIONAL_BRANDS>
Neotigason

$$$$