10404448
  -OEChem-09122312493D

 40 42  0     1  0  0  0  0  0999 V2000
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   -7.4735    0.0980    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.1198   -0.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.7061    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.3791    1.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.0640    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    0.2651    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -0.6591   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    0.3794   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -0.4228   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.4685   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -0.6678    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    0.7135    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.8697   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.5752    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    0.7668   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -1.5713    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316    1.0116    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6479   -1.2923    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -2.3629   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.9968    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C)C=NC(C[S+]([O-])C2=NC3=CC(O)=CC=C3N2)=C1C

> <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)

> <INCHI_KEY>
TWXDTVZNDQKCOS-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O3S

> <MOLECULAR_WEIGHT>
331.389

> <EXACT_MASS>
331.099062115

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9770691648361773

> <JCHEM_AVERAGE_POLARIZABILITY>
35.266406875106725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.287615067333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.633931225112281

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.020618228525501

> <JCHEM_PKA_STRONGEST_BASIC>
4.772872021144845

> <JCHEM_POLAR_SURFACE_AREA>
88.1

> <JCHEM_REFRACTIVITY>
89.17999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$