19063893
  -OEChem-10261720083D

 21 22  0     0  0  0  0  0  0999 V2000
   -2.5071    1.7405    0.2734 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    0.7357   -1.4047 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    0.2414   -0.2712 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.9363    0.3594 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.1925    0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -2.6935    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.6994   -0.2750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    0.8273   -0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    0.5757    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.6782   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -0.3554    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    0.7584    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.7872   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.6126    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.5105   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.6930   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    1.7413    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.7683   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -3.4811   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344    0.1272   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    1.7761   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC2=C(S1)C([H])=C(OC(F)(F)F)C(O)=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-5-2-6-3(1-4(5)14)13-7(12)16-6/h1-2,14H,(H2,12,13)

> <INCHI_KEY>
ABPVPMBDUVEIQV-UHFFFAOYSA-N

> <FORMULA>
C8H5F3N2O2S

> <MOLECULAR_WEIGHT>
250.2

> <EXACT_MASS>
250.002383072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.57672062497868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-5-ol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.0963420809999995

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74200192994846

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.550889459285791

> <JCHEM_PKA_STRONGEST_BASIC>
5.153523408582278

> <JCHEM_POLAR_SURFACE_AREA>
68.37

> <JCHEM_REFRACTIVITY>
46.353600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$