Mrv1909 02092022512D          

 27 31  0  0  0  0            999 V2000
    2.1551    2.3346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    1.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    3.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -2.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -1.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -2.3102    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6  4  2  0  0  0  0
  2 10  2  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
 15 26  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  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=CC=CC=C23)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>
WUOLYUKMMRCXGH-UHFFFAOYSA-N

> <FORMULA>
C21H16N4OS

> <MOLECULAR_WEIGHT>
372.443

> <EXACT_MASS>
372.104481844

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05407116423288798

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41372555531525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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>
3.6513386500000005

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.7621410184753845

> <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>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CP-94707

$$$$