15169816
  -OEChem-02042012593D

 29 31  0     0  0  0  0  0  0999 V2000
    2.3643    1.5234   -0.1214 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    1.8723   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    1.9197    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324   -0.3043   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.6879    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -0.4139    0.5426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    1.8353    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    0.8707    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.7345    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    0.6383   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -0.5107    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -0.2874    1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.2023   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.0776   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.8283    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -1.1512   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -2.8212    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -2.4853   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.8269    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.8972    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.1238   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.6604   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -1.2362    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -0.1501    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -0.8869    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -2.1005    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -0.8846   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -3.8680    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.2766   -0.1279 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  7  1  0  0  0  0
  1 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CN(CCN1)C1=NS(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O3S/c15-10-7-14(6-5-12-10)11-8-3-1-2-4-9(8)18(16,17)13-11/h1-4H,5-7H2,(H,12,15)

> <INCHI_KEY>
JGQLSCMWEYWRPG-UHFFFAOYSA-N

> <FORMULA>
C11H11N3O3S

> <MOLECULAR_WEIGHT>
265.29

> <EXACT_MASS>
265.0521124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.564789832469958e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
25.351850144503477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-oxopiperazin-1-yl)-1lambda6,2-benzothiazole-1,1-dione

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.6706843473333332

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.01932278777799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440422943242114

> <JCHEM_POLAR_SURFACE_AREA>
78.84

> <JCHEM_REFRACTIVITY>
65.27730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
0

$$$$