108227
  -OEChem-10261720103D

 22 24  0     0  0  0  0  0  0999 V2000
    4.8320   -0.5971   -0.0010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    0.9787   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    1.0105    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -1.2059    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    1.2449    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5471    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.8388    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -0.0738    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    1.2014   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.0234    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -1.6351    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.3934   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -0.9999   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.0887   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    1.0399   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.9819    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    2.2838   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -2.7184    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -1.6139   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -2.1360   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.8547   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077    0.2834   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=NC2=C([H])C([H])=C(O)C([H])=C12)C1=C([H])SC([H])=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)

> <INCHI_KEY>
VNENJHUOPQAPAT-UHFFFAOYSA-N

> <FORMULA>
C10H7N3OS

> <MOLECULAR_WEIGHT>
217.25

> <EXACT_MASS>
217.030983031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
22.095034538414513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-6-ol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.0253520326666665

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.312273377623967

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.286748722959025

> <JCHEM_PKA_STRONGEST_BASIC>
4.378788951196795

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
66.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,3-thiazol-4-yl)-3H-1,3-benzodiazol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$