851833
  -OEChem-06302402112D

 26 27  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4300    0.0000 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
> <PUBCHEM_COMPOUND_CID>
851833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAIQAAAACArBECQwwIPAAACAACRCQACCAAAhBwAIisAIZogIYCLBk5HUIAhgkADIyAcQAAAAAAAAAAIAABQAAAAABAAAKAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,3-bis(chloranyl)phenyl]piperazine

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UDQMXYJSNNCRAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
230.0377538

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12Cl2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=C(C(=CC=C2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=C(C(=CC=C2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
15.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.0377538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  14  8
13  14  8
9  10  8
9  11  8

$$$$
