Mrv1652310211602232D          

 34 37  0  0  0  0            999 V2000
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   -4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -3.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    3.2384    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
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 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12808

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC(=CC=C1N1CCCC1)C1=CC(=CC=C1OCCO)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)

> <INCHI_KEY>
MFBCDACCJCDGBA-UHFFFAOYSA-N

> <FORMULA>
C29H33NO4

> <MOLECULAR_WEIGHT>
459.586

> <EXACT_MASS>
459.240958547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.10819293435552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3'-[3-tert-butyl-4-(pyrrolidin-1-yl)phenyl]-4'-(2-hydroxyethoxy)-[1,1'-biphenyl]-4-carboxylic acid

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.151702798073605

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.102131728890384

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.972390713797541

> <JCHEM_PKA_STRONGEST_BASIC>
4.745939114220108

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
136.97760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-[3-tert-butyl-4-(pyrrolidin-1-yl)phenyl]-4'-(2-hydroxyethoxy)-[1,1'-biphenyl]-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12808

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trifarotene

> <SYNONYMS>
Trifarotene

> <PRODUCTS>
Aklief

$$$$