246
  Mrv1909 02042017512D          

 16 18  0  0  0  0            999 V2000
    1.6300   -1.2985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -0.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -3.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -1.2099    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
M  END
> <DATABASE_ID>
DBMET02990

> <DATABASE_NAME>
drugbank

> <SMILES>
O=S1N=C(N2CCNCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3OS/c15-16-10-4-2-1-3-9(10)11(13-16)14-7-5-12-6-8-14/h1-4,12H,5-8H2

> <INCHI_KEY>
MOBIZCKXBZKGFC-UHFFFAOYSA-N

> <FORMULA>
C11H13N3OS

> <MOLECULAR_WEIGHT>
235.31

> <EXACT_MASS>
235.077933225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9847231265365699

> <JCHEM_AVERAGE_POLARIZABILITY>
24.669994594782555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(piperazin-1-yl)-1lambda4,2-benzothiazol-1-one

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.14758674099999988

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.809279634912853

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
65.7218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02990

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

> <UNII>
S2229N6UPJ

$$$$