Mrv1718011281717172D          

 13 14  0  0  0  0            999 V2000
   -0.8928   -1.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -2.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.3915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12110

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2

> <INCHI_KEY>
VHFVKMTVMIZMIK-UHFFFAOYSA-N

> <FORMULA>
C10H13ClN2

> <MOLECULAR_WEIGHT>
196.677

> <EXACT_MASS>
196.076726133

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.874293874857027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)piperazine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.149405992666667

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.870108750816806

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
56.046800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
m-chlorophenylpiperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12110

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
m-Chlorophenylpiperazine

> <SYNONYMS>
1-(3-chlorophenyl)piperazine; M-CPP; MCPP

> <SALTS>
m-Chlorophenylpiperazine dihydrochloride; m-Chlorophenylpiperazine hydrochloride

$$$$