5143
  -OEChem-10051722453D

 17 18  0     0  0  0  0  0  0999 V2000
   -1.6163   -0.8146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -1.3702    1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -1.3733   -1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    2.8682    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.8846   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.6319    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    0.7092   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    1.6544   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -1.6693    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    1.0531   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -1.3292    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    0.0190   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    1.3151    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.7066    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    2.0885   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -2.1132    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.2582   -0.0005 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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12418

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NS(=O)(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

> <INCHI_KEY>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

> <FORMULA>
C7H5NO3S

> <MOLECULAR_WEIGHT>
183.185

> <EXACT_MASS>
182.999013721

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999912013992455

> <JCHEM_AVERAGE_POLARIZABILITY>
16.015009457734525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.44881351366666666

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9444174327920112

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
42.39430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$