15698633
  -OEChem-02042012513D

 29 31  0     1  0  0  0  0  0999 V2000
   -2.1775    1.8883   -0.4928 S   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5238    2.5083    0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    0.5744   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -0.5009    0.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.9515   -0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.2766   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.8392    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -0.8286   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -0.2815    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.7807   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.3390   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    0.1413   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -1.6815    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.7099   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -2.5508    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -2.0681    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.1878   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -0.0432   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.9132    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    1.8034    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -1.7808   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -0.9693   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -0.0206    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -1.2120    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -1.2724    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -2.0597    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -0.3428   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -3.6100    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -2.7579    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02990

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$