Mrv0541 04191212122D          

 14 15  0  0  0  0            999 V2000
   -0.5893    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3038   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.7853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -0.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.9429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2783

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
FASDKYOPVNHBLU-ZETCQYMHSA-N

> <FORMULA>
C10H17N3S

> <MOLECULAR_WEIGHT>
211.327

> <EXACT_MASS>
211.114318249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.468695615682893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.7642826546666668

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.661047871514864

> <JCHEM_PKA_STRONGEST_BASIC>
10.310439610499934

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
59.7672

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pramipexole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2783

> <NAME>
Pramipexole

> <CAS>
104632-26-0

> <SYNONYMS>
(-)-Pramipexole; (S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine; Glepark; Medopexol; Miramel; Miraper; Mirapex; Mirapexin; Pexola; Pramipexol; Pramipexolum; Sifrol; Sifrol ER

> <TYPES>
Organic Compound; Amine; Drug; Antiparkinson Agent; Antidyskinetic; Antioxidant; Free Radical Scavenger; Dopamine Agonist; Metabolite; Synthetic Compound

$$$$