P4T
  Mrv0541 02241214022D          

 16 17  0  0  0  0            999 V2000
   22.1191   37.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8642   36.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3491   36.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4517   38.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7842   37.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9996   37.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4517   39.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1696   36.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5051   37.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3256   37.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8105   36.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4750   35.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6545   35.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0392   36.9061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3865   37.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8281   38.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  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
M  END
> <DATABASE_ID>
DB08359

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=C(C)N=C(NC2=CC=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)

> <INCHI_KEY>
UIIUOFPGDKBCEZ-UHFFFAOYSA-N

> <FORMULA>
C12H12N2OS

> <MOLECULAR_WEIGHT>
232.301

> <EXACT_MASS>
232.067033706

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.488499026696509e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.918262135720603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.5776714843333335

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.473988193909094

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.816152942737405

> <JCHEM_PKA_STRONGEST_BASIC>
1.3986536326955217

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
64.0043

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE

$$$$