46186778
  -OEChem-05201911343D

 29 31  0     0  0  0  0  0  0999 V2000
    0.9240   -1.5062    0.2156 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399   -0.6358    0.2029 F  -1  0  0  0  0  0  0  0  0  0  0  0
    0.7866    1.0356   -0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747   -0.2189   -0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -0.0930   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -0.0497   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.6371    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.7148   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.2998   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    1.0721    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.1766   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282   -1.3417   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    1.0303    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.1170    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    1.6161   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -0.2041    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    1.1452   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    0.6656    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -2.2358   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    2.0241    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -2.2871   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    1.9557    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -2.1689    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.6722   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555    1.8403   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -1.0941   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031    0.6682    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386    0.3397    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    1.6884    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  ISO  1   2  18
M  END
> <DATABASE_ID>
DB15457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C([18F])C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H11FN2S/c1-16-11-5-2-9(3-6-11)14-17-12-7-4-10(15)8-13(12)18-14/h2-8,16H,1H3/i15-1

> <INCHI_KEY>
QLWFXLJVGCECSV-HUYCHCPVSA-N

> <FORMULA>
C14H11FN2S

> <MOLECULAR_WEIGHT>
257.32

> <EXACT_MASS>
257.065232203

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.178936025393085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[6-(¹⁸F)fluoro-1,3-benzothiazol-2-yl]-N-methylaniline

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.7537220783333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6404389421941237

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
82.6405

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$