2772144
  -OEChem-02042012383D

 28 30  0     0  0  0  0  0  0999 V2000
    1.8273   -2.3576   -0.2638 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.2907   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    0.6862   -0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -2.1274   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.7072   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -1.0985    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.5381   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -0.2035    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -0.8258   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.0439    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -0.7048   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    1.4411    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.1154    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    2.0387    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    1.2685    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    0.1752   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    1.3787   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -1.6755    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -1.8122   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    2.1831    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    2.1960   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466   -0.8314    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.3875    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948    1.2720    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.0715    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -0.7122   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    3.1128    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    1.7477    0.2595 H   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
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  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
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02989

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN(CCN1)C1=NSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

> <INCHI_KEY>
KRDOFMHJLWKXIU-UHFFFAOYSA-N

> <FORMULA>
C11H13N3S

> <MOLECULAR_WEIGHT>
219.306

> <EXACT_MASS>
219.083018121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9810147731471643

> <JCHEM_AVERAGE_POLARIZABILITY>
23.907493656245894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.2050151516666667

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.712354811014531

> <JCHEM_POLAR_SURFACE_AREA>
28.16

> <JCHEM_REFRACTIVITY>
63.730800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$