D28
  Mrv0541 02241213322D          

 24 26  0  0  0  0            999 V2000
    7.6194    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    4.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339    4.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    2.3270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339    5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169    1.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1813    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    6.8966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102   -0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596   -2.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -1.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07616

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=C1F)C1=CSC(NC2=CC=C(C(O)=O)C(O)=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)

> <INCHI_KEY>
LKZZDHKJFDTYCH-UHFFFAOYSA-N

> <FORMULA>
C17H13FN2O3S

> <MOLECULAR_WEIGHT>
344.36

> <EXACT_MASS>
344.063091187

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999781793003118

> <JCHEM_AVERAGE_POLARIZABILITY>
34.205577317168505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.253236470409527

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.006540234506122

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3429190015544146

> <JCHEM_PKA_STRONGEST_BASIC>
1.822924835154947

> <JCHEM_POLAR_SURFACE_AREA>
82.45000000000002

> <JCHEM_REFRACTIVITY>
88.48479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07616

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

$$$$