246
  Mrv1909 02042017592D          

 18 20  0  0  0  0            999 V2000
    1.5955   -1.2822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    0.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -1.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -2.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -3.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -3.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -1.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    1.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  1 16  2  0  0  0  0
  1 17  2  0  0  0  0
  6 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02992

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02992

> <NAME>
3-(piperazine-1-yl)-1,2-benzisothiazole sulfone lactam

> <UNII>
S7AR22YC9N

$$$$