1355
  -OEChem-11281717173D

 26 27  0     0  0  0  0  0  0999 V2000
    3.7330    1.9276    0.4728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.0494    0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    0.2569   -0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.9310   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -1.1527    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    1.3926   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.6172    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -0.2471   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.8131    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -1.5130   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.6154    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.7107   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.6465   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    0.4746   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.8141   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -1.7193    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -1.8403   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.9961    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    2.0363   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -1.4596    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -0.0743    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    0.6007    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    1.7982    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -2.3629   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -2.6925   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.8153   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12110

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHFVKMTVMIZMIK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$