34
  -OEChem-01170811262D

  9  8  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 O   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
    2.8660    0.2500    0.0000 C   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
    4.1306   -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
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  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>
34

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAAAAOggEIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloroethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloroethanol

> <PUBCHEM_IUPAC_NAME>
2-chloroethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloroethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroethanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <PUBCHEM_CACTVS_XLOGP>
0.3

> <PUBCHEM_EXACT_MASS>
80.002892

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
80.5135

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCl)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
80.002892

> <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>
4657551

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
3969531

> <PUBCHEM_XREF_EXT_ID>
3969531

> <PUBCHEM_EXT_DATASOURCE_URL>
http://cdb.ics.uci.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://cdb.ics.uci.edu/CHEMDB/Web/cgibin/ChemicalDetailWeb.py?chemical_id=3969531

> <PUBCHEM_CID_ASSOCIATIONS>
34  1

$$$$