Mrv1909 11211903322D          

 21 22  0  0  0  0            999 V2000
   -0.0272    2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    0.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.6235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1122    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.5822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1922    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    0.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    1.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768    2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -3.2933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    3.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    3.2933    0.0000 C   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
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 10 19  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 12  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>
C[C@H](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>
HYVZYASDRIAOPU-BJOHPYRUSA-N

> <FORMULA>
C15H19FN2O2S

> <MOLECULAR_WEIGHT>
310.387

> <EXACT_MASS>
310.115126757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.007725468625587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.577812716333977

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186054285240315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.281709126361181

> <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>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07017

> <DRUG_GROUPS>
experimental

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

$$$$