9859774
  -OEChem-10261720083D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.9866   -1.6739   -0.3316 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.4238    1.4396 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496    0.1418    0.3405 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -1.6218   -0.2900 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.4604   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584    0.0639    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.7476    0.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -0.8525    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.4578   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    0.7787   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.5885   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.5599   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    1.9234    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    1.8005   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -0.4838    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.3741    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -1.5585   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.8974    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    2.6868   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -1.8132    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214    0.0038   -0.3523 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 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01740

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
MFGRTKLVQQZZIE-UHFFFAOYSA-N

> <FORMULA>
C8H5F3N2O2S

> <MOLECULAR_WEIGHT>
250.2

> <EXACT_MASS>
250.002383072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.718647048454493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]hydroxylamine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.7371032653333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.823654529459898

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.635296513772795

> <JCHEM_PKA_STRONGEST_BASIC>
2.38587174539466

> <JCHEM_POLAR_SURFACE_AREA>
54.379999999999995

> <JCHEM_REFRACTIVITY>
46.65950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$