HM5
  Mrv0541 02241213432D          

 21 22  0  0  0  0            999 V2000
    2.9845    3.2622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    2.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -0.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    1.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    2.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 21  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07903

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C(=O)NC1=C(N=CC=C1)C(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

> <INCHI_KEY>
CAVCWRXFMNCBCM-UHFFFAOYSA-N

> <FORMULA>
C14H16N4O2S

> <MOLECULAR_WEIGHT>
304.367

> <EXACT_MASS>
304.099396466

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00045525867484398944

> <JCHEM_AVERAGE_POLARIZABILITY>
31.415131454072835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,2-dimethylpropanamido)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.6135981003333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.535448595123116

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.34152687799249

> <JCHEM_PKA_STRONGEST_BASIC>
0.2029052756555316

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
82.3097

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07903

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE

$$$$