961
  Mrv0541 02241213202D          

 30 32  0  0  0  0            999 V2000
   -3.3934   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2500   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -0.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -1.5330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -1.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 24  1  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07294

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(C(=O)NC1=CC=C(C=C1F)C(O)=O)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=AANFHDFOMFRLLR-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92678594394594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
399.18458653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26FNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.756809025333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
399.4552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.146245188641284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8707233744032328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.942383091578347

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
109.98329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID

$$$$