U73
  Mrv0541 02241214152D          

 18 19  0  0  0  0            999 V2000
    0.7300    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -0.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -0.3133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    2.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08677

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CN\C(S1)=N\C(=O)CC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)

> <INCHI_KEY>
InChIKey=WQZOOPQQADNJEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.741676294564122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
261.093582807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2Z)-5-(propan-2-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-2-(pyridin-3-yl)acetamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8092161913333333

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
261.343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306311682374517

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.065074939050632

> <JCHEM_PKA_STRONGEST_BASIC>
4.865920613210075

> <JCHEM_POLAR_SURFACE_AREA>
54.35

> <JCHEM_REFRACTIVITY>
73.64079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z)-5-isopropyl-3H-1,3-thiazol-2-ylidene]-2-(pyridin-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE

$$$$