352
  Mrv0541 02241213082D          

 22 23  0  0  0  0            999 V2000
    0.5982    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -2.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -3.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -0.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3663    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    1.0423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.5272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7136    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -3.8332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 13  1  1  1  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  6  0  0  0
 10 22  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07017

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1

> <INCHI_KEY>
InChIKey=HYVZYASDRIAOPU-BJOHPYRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.871084765911178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.115126757

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19FN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(2-hydroxypropan-2-yl)-5-methyl-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.5530919396666665

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
310.387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186072773626833

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7772125558688311

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
81.34909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one

$$$$