CK3
  Mrv0541 02231217252D          

 17 18  0  0  0  0            999 V2000
   -1.0882    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    1.1383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -0.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -1.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  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
 13 14  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
M  END
> <DATABASE_ID>
DB04101

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C)=C(S1)C1=CC=NC(N\C=N/O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)

> <INCHI_KEY>
InChIKey=OVKZTPFHUYGZBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.364697356068163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.068430689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.8700223776666665

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
249.292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.436851188028767

> <JCHEM_PKA_STRONGEST_BASIC>
2.6405812109657174

> <JCHEM_POLAR_SURFACE_AREA>
83.29

> <JCHEM_REFRACTIVITY>
65.6514

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04101

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide

$$$$