15950376
  -OEChem-10051722043D

 30 32  0     0  0  0  0  0  0999 V2000
    1.0963    1.4248   -0.2673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    2.2512    0.3370 F  -1  0  0  0  0  0  0  0  0  0  0  0
    6.2561    0.7436   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.1207    0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -0.0900   -0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -0.0681   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -0.0610   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    0.6080   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -0.7529    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    1.1149    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -1.2578   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -0.0814   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    1.1083    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -1.2644   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1336   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -1.6161    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.2578   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -1.0996    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -1.2300    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.0682    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -2.1913   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -2.2049   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    2.1945   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -2.6781    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -1.7711    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121    0.8189   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392   -1.6129    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -2.0326   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955   -0.9512    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.7030   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  ISO  1   2  18
M  END
> <DATABASE_ID>
DB09151

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=C([18F])C=C(C=C1)C1=NC2=CC=C(O)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1

> <INCHI_KEY>
VVECGOCJFKTUAX-HUYCHCPVSA-N

> <FORMULA>
C14H11FN2OS

> <MOLECULAR_WEIGHT>
273.32

> <EXACT_MASS>
273.060146823

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.187982933221583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(¹⁸F)fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.450156756666666

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.443589883590757

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.226970482462567

> <JCHEM_PKA_STRONGEST_BASIC>
2.8948341425735085

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
84.62140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(¹⁸F)fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$