Mrv1572004221604402D          

 15 15  0  0  0  0            999 V2000
    1.8882    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    2.2098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -1.5027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018197

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NC1CCN(CC1)C1=CC=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClN3.ClH/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14;/h1-3,8H,4-7,12H2;1H

> <INCHI_KEY>
FUMINTAAUJUVMP-UHFFFAOYSA-N

> <FORMULA>
C10H15Cl2N3

> <MOLECULAR_WEIGHT>
248.15

> <EXACT_MASS>
247.0643029

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.340178862347983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-chloropyridin-2-yl)piperidin-4-amine hydrochloride

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.4934744269999998

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.028441285493543

> <JCHEM_POLAR_SURFACE_AREA>
42.15

> <JCHEM_REFRACTIVITY>
59.891099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-chloropyridin-2-yl)piperidin-4-amine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
SR 57227A hydrochloride

> <CAS>
77145-61-0

$$$$