695718
  -OEChem-02042012523D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.0850   -1.5691    0.0192 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -1.9847   -1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.9418    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.5988    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    0.2720   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -1.8213    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.5230    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.7736   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.6951    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    0.5204    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.2766   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    0.5200   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.1621   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.8522   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    1.0739   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    2.8081   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    2.4221   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -1.5092    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -0.2549    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -0.6799   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -1.7835   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    1.5272    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    0.4940    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.0720   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.2737   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    1.0029   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    2.1623   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.7689   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.8650   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    3.1856   -0.0716 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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02991

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$