11
  -OEChem-01230914262D

  8  7  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
11

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAAAAOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dichloroethane

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-dichloroethane

> <PUBCHEM_IUPAC_NAME>
1,2-dichloroethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dichloroethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dichloroethane

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2

> <PUBCHEM_CACTVS_XLOGP>
1.7

> <PUBCHEM_EXACT_MASS>
97.969006

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4Cl2

> <PUBCHEM_MOLECULAR_WEIGHT>
98.95916

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCl)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
97.969006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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_SUBSTANCE_ID>
8144454

> <PUBCHEM_SUBSTANCE_VERSION>
7

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:27789

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-DCE
1,2-Dichloraethan
1,2-Dichloroethane
107-06-2
Aethylenchlorid
Aethylendichlorid
CHEBI:27789
DCE
Dutch liquid
EDC
Ethylene dichloride
Glycol dichloride
alpha,beta-dichloroethane
ethane dichloride
ethylene chloride

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-06-2

> <PUBCHEM_XREF_EXT_ID>
CHEBI:27789

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27789

> <PUBCHEM_CID_ASSOCIATIONS>
11  1

$$$$