CP9
  Mrv0541 02241213312D          

 27 31  0  0  0  0            999 V2000
   -2.1895    1.4980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -3.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -2.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    0.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07578

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=C(C=CN=C2)N1C1=CC=C(CN2C(=O)SC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3

> <INCHI_KEY>
InChIKey=WUOLYUKMMRCXGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41372555531517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.104481844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.443399999999999

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
372.443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.329115497507391

> <JCHEM_POLAR_SURFACE_AREA>
51.02

> <JCHEM_REFRACTIVITY>
116.62390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-{2-methylimidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-1,3-benzothiazol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE

$$$$