29918914
  -OEChem-10261720053D

 40 42  0     1  0  0  0  0  0999 V2000
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    5.2848    1.2768    0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.2811   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3848    0.7644    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    0.6088   -1.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.8995    0.2882 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -1.7262   -0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.5423    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.6156    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    0.4126    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -0.1562   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.2933    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    0.3414   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.6028    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894   -0.8347   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    1.6123    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.8071   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.8292   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.1007    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -1.0094   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    0.3228    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478   -0.6250    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    2.3246    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.5323    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    0.1633    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.2571   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.1295    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    1.3237    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    2.3492    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -2.7098   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    1.5654   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -1.8373    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026   -0.4335   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -0.6878    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -2.0609   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9104    0.3178    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=NC2=C1C([H])=C(O)C([H])=C2[H])[S@@](=O)C([H])([H])C1=NC([H])=C(C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)/t23-/m0/s1

> <INCHI_KEY>
TWXDTVZNDQKCOS-QHCPKHFHSA-N

> <FORMULA>
C16H17N3O3S

> <MOLECULAR_WEIGHT>
331.39

> <EXACT_MASS>
331.099062593

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3360862134943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-6-ol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.287615067333333

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.64504567202295

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.026308551475472

> <JCHEM_PKA_STRONGEST_BASIC>
4.7727580095166475

> <JCHEM_POLAR_SURFACE_AREA>
88.1

> <JCHEM_REFRACTIVITY>
89.17999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$