Mrv1652312081619112D          

 10  8  0  0  0  0            999 V2000
    0.4888   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -1.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000898

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.NCCC1=NNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H

> <INCHI_KEY>
BUXCUOWXTOKEMQ-UHFFFAOYSA-N

> <FORMULA>
C5H11Cl2N3

> <MOLECULAR_WEIGHT>
184.06

> <EXACT_MASS>
183.0330028

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.051820431587387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-pyrazol-3-yl)ethan-1-amine dihydrochloride

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.27831712933333336

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.157823213864614

> <JCHEM_PKA_STRONGEST_BASIC>
9.557087226236817

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
32.395999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betazole dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000898

> <NAME>
Betazole hydrochloride

> <DRUG_DRUGBANK_ID>
DB00272

> <DRUG_NAME>
Betazole

> <CAS_NUMBER>
138-92-1

> <UNII>
66ABP6C83F

$$$$