Mrv1572010011515412D          

 19 21  0  0  0  0            999 V2000
    1.0818   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    0.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -1.1238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.3526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -0.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  ISO  1   9  18
M  END
> <DATABASE_ID>
DB09151

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB09151

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Flutemetamol (18F)

> <SYNONYMS>
[18F]-Flutemetamol; 2-[3-(18F)fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol; Flutemetamol (18F); Flutemetamol F 18; Flutemetamol F-18; Flutemetamol F18

> <PRODUCTS>
Vizamyl

$$$$