239894
  -OEChem-05181312572D

 29 29  0     1  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
239894

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAEAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgIAAAAADUeggEMCCAAABAAIAACQCAAAAAAAAAAAAAAAAQBQAAAAAAAiAAAFAAAEAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,4-dimethyl-1,3-dioxan-5-yl)methyl 2-chloroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloroacetic acid (4,4-dimethyl-1,3-dioxan-5-yl)methyl ester

> <PUBCHEM_IUPAC_NAME>
(4,4-dimethyl-1,3-dioxan-5-yl)methyl 2-chloroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4,4-dimethyl-1,3-dioxan-5-yl)methyl 2-chloranylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroacetic acid (4,4-dimethyl-1,3-dioxan-5-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15ClO4/c1-9(2)7(4-12-6-14-9)5-13-8(11)3-10/h7H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WPNFCCAZUUWIJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
222.065887

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
222.666

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(COCO1)COC(=O)CCl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(COCO1)COC(=O)CCl)C

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.065887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  9  3

$$$$