GNR
  Mrv0541 02231215552D          

 17 18  0  0  0  0            999 V2000
   -1.3859    1.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    1.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.1116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    0.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3859   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -2.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    0.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02036

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC(=O)NO)SC2=CC=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
UKDWCJNGBPZOBU-MRVPVSSYSA-N

> <FORMULA>
C10H10N2O3S

> <MOLECULAR_WEIGHT>
238.263

> <EXACT_MASS>
238.041212886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012709392508287695

> <JCHEM_AVERAGE_POLARIZABILITY>
22.664851432729524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.3459964426666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.585496076643741

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890410132718998

> <JCHEM_PKA_STRONGEST_BASIC>
-5.470261611019526

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
61.3845

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02036

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide

$$$$