Mrv1572004221604482D          

 19 20  0  0  1  0            999 V2000
   -1.6660   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    0.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1918   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4614    0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -0.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.2979    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
  6  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 10 18  1  1  0  0  0
 13 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018367

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]12CCCN(CCC)[C@]1([H])CC1=CNN=C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3.ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;/h9-10,13H,2-8H2,1H3,(H,14,15);1H/t10-,13-;/m1./s1

> <INCHI_KEY>
HJHVRVJTYPKTHX-HTMVYDOJSA-N

> <FORMULA>
C13H22ClN3

> <MOLECULAR_WEIGHT>
255.79

> <EXACT_MASS>
255.1502254

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10407631875224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,8aR)-5-propyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole hydrochloride

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.1409669410000003

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.111438984168064

> <JCHEM_PKA_STRONGEST_BASIC>
9.899281724926169

> <JCHEM_POLAR_SURFACE_AREA>
31.92

> <JCHEM_REFRACTIVITY>
66.8137

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,8aR)-5-propyl-2H,4H,4aH,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Quinpirole hydrochloride

> <CAS>
85798-08-9

$$$$