MRK
  Mrv0541 02241213562D          

 23 25  0  0  0  0            999 V2000
    1.7479   -3.0195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -3.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -1.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.0029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    1.1779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    2.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    2.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08210

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=CN=C1SC1=CC(C(=O)NC2=NC=CS2)=C(N)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)

> <INCHI_KEY>
YUCYMQBDBXVNCE-UHFFFAOYSA-N

> <FORMULA>
C14H12FN5OS2

> <MOLECULAR_WEIGHT>
349.406

> <EXACT_MASS>
349.046729616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004917461659988791

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13466946943087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.3501549006666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.88743326763852

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.762799778844608

> <JCHEM_PKA_STRONGEST_BASIC>
4.708945606099213

> <JCHEM_POLAR_SURFACE_AREA>
85.83

> <JCHEM_REFRACTIVITY>
91.19890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08210

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE

$$$$