3031
  -OEChem-05132407522D

 13 13  0     0  0  0  0  0  0999 V2000
    5.4641   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiAAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADAKBGCAwAIAAAACQBiBCAAAiAAAgBQAIiAAAAogIoCKBExCAIAAggAAIiA8AgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dichlorobenzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dichlorobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dichlorobenzonitrile

> <PUBCHEM_IUPAC_NAME>
2,6-dichlorobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(chloranyl)benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dichlorobenzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

> <PUBCHEM_IUPAC_INCHIKEY>
YOYAIZYFCNQIRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
170.9642545

> <PUBCHEM_MOLECULAR_FORMULA>
C7H3Cl2N

> <PUBCHEM_MOLECULAR_WEIGHT>
172.01

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)Cl)C#N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)Cl)C#N)Cl

> <PUBCHEM_CACTVS_TPSA>
23.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.9642545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$