Mrv1718010311712202D          

 29 31  0  0  0  0            999 V2000
    0.7400    0.8260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -0.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.8088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0258   -0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 21  2  1  6  0  0  0
  3 22  2  0  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07031

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)[C@@H](O)C(=O)NC1=C(F)C=C(C=C1)C(O)=O

> <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>
AANFHDFOMFRLLR-LJQANCHMSA-N

> <FORMULA>
C23H26FNO4

> <MOLECULAR_WEIGHT>
399.4552

> <EXACT_MASS>
399.18458653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49200649662735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
86.63

> <JCHEM_REFRACTIVITY>
109.98329999999999

> <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>
3-Fluoro-4-{[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)acetyl]amino}benzoic acid

$$$$