71587579
  -OEChem-10271711073D

 44 46  0     1  0  0  0  0  0999 V2000
    0.2053   -0.7156    0.9633 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.5260    0.9355    0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -2.2180    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.6004    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410    0.0483   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.9338    0.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    0.6912   -0.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -1.4922   -1.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.2012   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -0.4353   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    0.4034    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -0.2860    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    0.1408    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.3346    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.6763   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908   -0.9374   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.5534    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -1.7163   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -0.5826    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    1.4984   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927    0.2450   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445   -1.2600   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865    1.2676   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    2.0622    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6994   -1.0096    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.8491   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.7865   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.7155    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.2905    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.9566    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -2.5708   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -1.3902    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    2.2954   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -0.6053   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -1.1486    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201   -2.2969   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670    1.8982   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    3.3315    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    1.7430   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    2.7321   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    2.6102    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7923   -1.0236    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -0.8304    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471   -1.9852    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 16  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  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>
DBMET00188

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)

> <INCHI_KEY>
IGVYIWUGJPECAJ-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O4S

> <MOLECULAR_WEIGHT>
361.415

> <EXACT_MASS>
361.109626801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.297686608454605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxy-2-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1527379666666664

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.362930041202372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294130001887263

> <JCHEM_PKA_STRONGEST_BASIC>
3.9164735974234484

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
95.437

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-methoxy-2-[(5-methoxy-3H-1,3-benzodiazol-2-ylsulfinyl)methyl]-5-methylpyridin-3-yl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$