307
  Mrv0541 02231214352D          

 26 28  0  0  0  0            999 V2000
    5.9770   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00307

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

> <INCHI_KEY>
NAVMQTYZDKMPEU-UHFFFAOYSA-N

> <FORMULA>
C24H28O2

> <MOLECULAR_WEIGHT>
348.4779

> <EXACT_MASS>
348.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988243404481526

> <JCHEM_AVERAGE_POLARIZABILITY>
41.061396033331874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
6.940537397666667

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.070792459533179

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
117.124

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00307

> <SECONDARY_ACCESSION_NUMBERS>
APRD00114

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bexarotene

> <SYNONYMS>
4-[1-(3,5,5,8,8-pentamethyltetralin-2-yl)ethenyl]benzoic acid; 4-[1-(5,6,7,8,-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphtalenyl)ethenyl]benzoic acid; Bexaroten; Bexarotène; Bexarotene; Bexaroteno; Bexarotenum; p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid

> <PRODUCTS>
Bexarotene; Targretin

$$$$