A80
  Mrv0541 02231217142D          

 26 28  0  0  0  0            999 V2000
   -2.1118   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -0.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -1.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -2.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03873

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C=CC(C)(C)C2=CC(NC(=O)C3=CC=C(C=C3)C(O)=O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-13H,1-4H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
InChIKey=WBOCVKMMQAUCOC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71720074703905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
349.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5,5,8,8-tetramethyl-5,8-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.987178511666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
349.4229

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.985950119261187

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6937818263410658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.043729668796776

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
105.4939

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5,5,8,8-tetramethylnaphthalen-2-yl)carbamoyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03873

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5,5,8,8-Tetramethyl-5,8-Dihydro-Naphthalen-2-Yl)-Terephthalamic Acid

$$$$