IN9
  Mrv0541 02241213472D          

 28 29  0  0  0  0            999 V2000
   -1.4386   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.1956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -2.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -0.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -3.5681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.0130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4489   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    0.7015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.1304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    3.5594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    3.5594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    2.1304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07988

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=C(F)C(F)=C(F)C(F)=C1F)(NC(=O)NC1=NN=C(S)S1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=HZAXNPDJVFUGDS-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.268568238482665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
427.019606994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10F5N5O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-methyl-3-(pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.1711570399999998

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
427.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.587603561969058

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.452251766959989

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4336205821000698

> <JCHEM_POLAR_SURFACE_AREA>
96.00999999999999

> <JCHEM_REFRACTIVITY>
89.78039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-3-(pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE

$$$$