Mrv1572004221604202D          

 18 16  0  0  1  0            999 V2000
    3.3773   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9095    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.4199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
  7 12  1  6  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
  7 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001198

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.[H][C@@]1(CCC2=C(C1)SC(=N)N2)NCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1

> <INCHI_KEY>
APVQOOKHDZVJEX-QTPLPEIMSA-N

> <FORMULA>
C10H21Cl2N3OS

> <MOLECULAR_WEIGHT>
302.26

> <EXACT_MASS>
301.0782389

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.354167340195488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-2-imino-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-6-amine hydrate dihydrochloride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.021494339091524

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.002996248993242

> <JCHEM_PKA_STRONGEST_BASIC>
9.83094407901483

> <JCHEM_POLAR_SURFACE_AREA>
47.910000000000004

> <JCHEM_REFRACTIVITY>
73.5247

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-pramipexol hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001198

> <NAME>
Pramipexole dihydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB00413

> <DRUG_NAME>
Pramipexole

> <CAS_NUMBER>
191217-81-9

> <UNII>
3D867NP06J

$$$$