246
  Mrv1909 02042017522D          

 17 19  0  0  0  0            999 V2000
    1.6126   -1.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -0.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -3.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -1.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.9764    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
M  END
> <DATABASE_ID>
DBMET02991

> <DATABASE_NAME>
drugbank

> <SMILES>
O=S1(=O)N=C(N2CCNCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O2S/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14/h1-4,12H,5-8H2

> <INCHI_KEY>
JPBXIPJNXUMSSQ-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O2S

> <MOLECULAR_WEIGHT>
251.3

> <EXACT_MASS>
251.072847845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9841332212859818

> <JCHEM_AVERAGE_POLARIZABILITY>
25.196774869717537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.0701954773333335

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.79256512701268

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
65.19820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02991

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

> <UNII>
XE378JC4E6

$$$$