394
  Mrv0541 02241213092D          

 30 32  0  0  0  0            999 V2000
   -3.6202   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4768   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -1.6227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636    0.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    1.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.2138    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  6  0  0  0
 22 30  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07031

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=AANFHDFOMFRLLR-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.266859430282416

> <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-[(2R)-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-[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07031

> <DRUG_GROUPS>
experimental

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

$$$$