Mrv1909 11211903432D          

 27 28  0  0  0  0            999 V2000
   -1.5665   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.1912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -2.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -3.5637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -0.0086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3210   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -0.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    0.7058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    2.1347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    3.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    3.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    2.1347    0.0000 F   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
 19  4  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  5 27  1  0  0  0  0
  7  6  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07988

> <DATABASE_NAME>
drugbank

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

> <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>
HZAXNPDJVFUGDS-BYPYZUCNSA-N

> <FORMULA>
C13H10F5N5O2S2

> <MOLECULAR_WEIGHT>
427.373

> <EXACT_MASS>
427.019606994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.268568238394906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-methyl-3-(2,3,4,5,6-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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.306491029669978

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.300482659518482

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4336205971874174

> <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>
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>
DB07988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-(5-Mercapto-[1,3,4]thiadiazol-2yl)-ureido]-N-methyl-3-pentafluorophenyl-propionamide

$$$$