851833
  -OEChem-10261720033D

 26 27  0     0  0  0  0  0  0999 V2000
    0.6819    2.2813    0.2752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    1.6477    0.1878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -0.1626    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.0741   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    0.0929   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -0.7870    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    0.8034   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -0.0463    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.3857   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    0.6579    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -1.7001   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    0.3973    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.9607   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -0.9121   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.8592   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    0.7188   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.7652    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -1.8384    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    1.8251   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    0.8861   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -0.5918    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.9501    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    0.5791    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -2.5339   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -2.9800   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.1340   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01613

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C(N2C([H])([H])C([H])([H])NC([H])([H])C2([H])[H])=C(Cl)C(Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2

> <INCHI_KEY>
UDQMXYJSNNCRAS-UHFFFAOYSA-N

> <FORMULA>
C10H12Cl2N2

> <MOLECULAR_WEIGHT>
231.12

> <EXACT_MASS>
230.0377538

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.890587609026475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dichlorophenyl)piperazine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.753450669

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.822559302973996

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
60.851600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dichlorophenylpiperazine

> <JCHEM_VEBER_RULE>
1

$$$$