448793
  -OEChem-02092017513D

 43 47  0     0  0  0  0  0  0999 V2000
   -4.5534   -0.6154    2.1268 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    1.5838    2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.5370   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    0.9037    0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.6918   -0.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -2.6824    0.8746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.9645   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    1.5860   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    0.8859   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.1348   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -0.6410    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    1.2965   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    0.9172   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    1.9096    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    0.5654   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.5580    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -0.5175   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -1.0563    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    0.8247    1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -0.2906   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.7633    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    2.6392   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -2.1471   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -1.5688    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -1.3866   -2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -2.3089   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -2.7506    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    2.8677    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    2.2345   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.6843   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    2.4346    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0483   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    1.8150    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.4227   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -1.8666    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    3.0685   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    2.5899   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    3.3231   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555   -2.8639    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039   -1.5545    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -1.5202   -3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -3.1542   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -3.6735    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 24  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
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 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07578

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WUOLYUKMMRCXGH-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$