Mrv0541 02231218012D          

 26 28  0  0  0  0            999 V2000
    5.9962    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605   -0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413   -2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155   -1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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>
DB04942

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
MUTNCGKQJGXKEM-UHFFFAOYSA-N

> <FORMULA>
C22H25NO3

> <MOLECULAR_WEIGHT>
351.4388

> <EXACT_MASS>
351.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999506181334917

> <JCHEM_AVERAGE_POLARIZABILITY>
39.976096659611315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.349100168333335

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.954392817354217

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6937830028684635

> <JCHEM_PKA_STRONGEST_BASIC>
-4.030643050129162

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
104.37729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04942

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00376; DB03873

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tamibarotene

> <SYNONYMS>
retinobenzoic acid; Tamibarotene

> <INTERNATIONAL_BRANDS>
Amnoid; Tamibaro

$$$$