145900
  -OEChem-10271711073D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.3687   -0.7081   -0.7045 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    0.2926   -1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.1123   -0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985    1.7776   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.1048    0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    0.5506   -0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -1.6209   -0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -1.4519    1.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -0.2036    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -0.6015   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.2690    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    0.8362    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.2550   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -1.1061   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468    0.7198    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613   -0.4813    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.0373    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    2.1139   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -1.7408   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551   -1.5274    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    0.3893    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -0.9750   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379   -0.6567    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424    1.8850   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    2.4926    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.9296    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.7670    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    1.4591   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    2.0886    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.9667    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    2.3520    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    2.1148   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -2.8003   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733   -2.4908    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.4568   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431   -0.8405   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722   -1.5047    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    0.2276    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522    2.7760   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898    1.0124   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029    1.9947   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    3.0325   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    2.9044    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.6536    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00187

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC1=C(C)C(OC)=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

> <INCHI_KEY>
IXEQEYRTSRFZEO-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O4S

> <MOLECULAR_WEIGHT>
361.415

> <EXACT_MASS>
361.109626801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.577221549589275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.4113618189269723

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.44516751674893

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.289574370476986

> <JCHEM_PKA_STRONGEST_BASIC>
4.4720554343539725

> <JCHEM_POLAR_SURFACE_AREA>
94.17000000000002

> <JCHEM_REFRACTIVITY>
93.13869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

$$$$