70578437
  -OEChem-05072419282D

 31 31  0     1  0  0  0  0  0999 V2000
    5.4641    3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7131    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
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70578437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSAmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqAMCAkwBEIqAeIyPCOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
chloro 2-(4-methoxyphenyl)-3-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxyphenyl)-3-methylbutanoic acid chloro ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
chloro 2-(4-methoxyphenyl)-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
chloro 2-(4-methoxyphenyl)-3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
chloranyl 2-(4-methoxyphenyl)-3-methyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methoxyphenyl)-3-methyl-butyric acid chloro ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15ClO3/c1-8(2)11(12(14)16-13)9-4-6-10(15-3)7-5-9/h4-8,11H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZKTHYKVSKWFRQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
242.0709720

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15ClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
242.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C1=CC=C(C=C1)OC)C(=O)OCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C1=CC=C(C=C1)OC)C(=O)OCl

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.0709720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
6  10  3
7  11  8
7  12  8

$$$$