643794
  -OEChem-01170811452D

  9  8  0     0  0  0  0  0  0999 V2000
    2.5369    1.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
643794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
76.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAACAOAgEAACAAAAgCIACDSCAAAAAAAAAAIAAAAAEAABAAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-chloroprop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-chloroprop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-chloroprop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-chloroprop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-chloroacrylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
0.9

> <PUBCHEM_EXACT_MASS>
105.982157

> <PUBCHEM_MOLECULAR_FORMULA>
C3H3ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
106.50772

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CCl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/Cl)/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.982157

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
480881

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DTP/NCI

> <PUBCHEM_EXT_DATASOURCE_REGID>
520953

> <PUBCHEM_SUBSTANCE_COMMENT>
Development Therapeutics Program NCI/NIH

> <PUBCHEM_SUBSTANCE_SYNONYM>
(E)-3-Chloroacrylic acid
2-Propenoic acid, 3-chloro-, (E)-
2345-61-1
Acrylic acid, 3-chloro-, (E)-
Acrylic acid, 3-chloro-, trans-
NSC520953
trans-.beta.-Chloroacrylic acid
trans-3-Chloroacrylic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
2345-61-1

> <PUBCHEM_XREF_EXT_ID>
NSC520953

> <PUBCHEM_EXT_DATASOURCE_URL>
http://dtp.nci.nih.gov/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=520953

> <PUBCHEM_CID_ASSOCIATIONS>
643794  1

$$$$