Mrv1909 01312221182D          

 31 34  0  0  0  0            999 V2000
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   -3.2151    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05467

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=C(CN1C=CC=N1)C(\C=C\C1=CC=C(C=C1)C(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+

> <INCHI_KEY>
YTFHCXIPDIHOIA-DHZHZOJOSA-N

> <FORMULA>
C27H30N2O2

> <MOLECULAR_WEIGHT>
414.549

> <EXACT_MASS>
414.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9913955428216895

> <JCHEM_AVERAGE_POLARIZABILITY>
47.962854043363365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-2-{5,5,8,8-tetramethyl-3-[(1H-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl}ethenyl]benzoic acid

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
6.749389572999999

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.126373825442729

> <JCHEM_PKA_STRONGEST_BASIC>
2.0653793764752706

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
137.8146

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palovarotene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05467

> <SECONDARY_ACCESSION_NUMBERS>
DB12320; DB16749

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Palovarotene

> <SYNONYMS>
Palovarotene

> <PRODUCTS>
Sohonos

$$$$