695906
  -OEChem-10051721053D

 37 39  0     0  0  0  0  0  0999 V2000
    0.9880    3.7418    0.2412 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583   -2.4399   -0.3201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -2.2643   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5026   -1.0505   -0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007   -2.7075    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.3338    0.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    1.1726    0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.4739   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    1.4891    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.8028    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -1.7888    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    1.3395    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    2.2825    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.7644   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -1.4985   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.8295    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    0.0113   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.2219   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    1.7522    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -0.5593   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -0.9494   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    0.7916    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -3.1527    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   -1.5462   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.0369    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    1.7412   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    3.2674    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    3.3257    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -0.3382   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    2.8014    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    0.0023   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676    1.1261    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -3.9198    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596   -3.2950    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -3.3138    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.8185   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2173   -1.7212   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4 24  1  0  0  0  0
  4 37  1  0  0  0  0
  5 24  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07616

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LKZZDHKJFDTYCH-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$