304
  Mrv0541 02241213072D          

 25 26  0  0  0  0            999 V2000
    3.1209    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    2.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -1.9221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5240   -0.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.5056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -1.3409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -1.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 13 16  1  0  0  0  0
 17 14  1  1  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06991

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CC)NC1=NC=C(S1)C(=O)NC1=C(C)C=CC(=C1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1

> <INCHI_KEY>
OYOUIHFZUAKCEF-LLVKDONJSA-N

> <FORMULA>
C17H22N4O2S

> <MOLECULAR_WEIGHT>
346.447

> <EXACT_MASS>
346.146346658

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.037027885477755e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.525782553429096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.897034078000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.987176565005138

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67211465547857

> <JCHEM_PKA_STRONGEST_BASIC>
2.0250559087953106

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
98.95879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide

$$$$