Mrv0541 08221314532D          

 17 16  0  0  1  0            999 V2000
    3.3297   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.2475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9572    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.5024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    0.1650    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 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000143

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3S.2ClH/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/t7-;;/m0../s1

> <INCHI_KEY>
QMNWXHSYPXQFSK-KLXURFKVSA-N

> <FORMULA>
C10H19Cl2N3S

> <MOLECULAR_WEIGHT>
284.249

> <EXACT_MASS>
283.067673727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9979009931879257

> <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 dihydrochloride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.9237778566238747

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.128068636484999

> <JCHEM_PKA_STRONGEST_BASIC>
10.479620987085243

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000143

> <NAME>
Pramipexole hydrochloride

> <DRUG_DRUGBANK_ID>
DB00413

> <DRUG_NAME>
Pramipexole

> <CAS_NUMBER>
104632-25-9

> <UNII>
4R2HD0M28N

$$$$