Mrv1718002061818572D          

 14 14  0  0  0  0            999 V2000
   -1.7819    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    1.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.8601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  1  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002641

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
MHXPYWFZULXYHT-UHFFFAOYSA-N

> <FORMULA>
C10H14Cl2N2

> <MOLECULAR_WEIGHT>
233.14

> <EXACT_MASS>
232.0534039

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.914539023189512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002641

> <NAME>
m-Chlorophenylpiperazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB12110

> <DRUG_NAME>
m-Chlorophenylpiperazine

> <CAS_NUMBER>
13078-15-4

> <UNII>
7IM2GS7ILV

$$$$