16002
 OpenBabel05082101102D

 38 38  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    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
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    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
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16002

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
276

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAACAagkCIyDoAABACIACDSCAICCAAgJUAIiABGC4gNJiOFMx6COCCkwBEKqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butoxyethyl 2-(2,4-dichlorophenoxy)acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dichlorophenoxy)acetic acid 2-butoxyethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-butoxyethyl 2-(2,4-dichlorophenoxy)acetate

>  <PUBCHEM_IUPAC_NAME>
2-butoxyethyl 2-(2,4-dichlorophenoxy)acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butoxyethyl 2-[2,4-bis(chloranyl)phenoxy]ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dichlorophenoxy)acetic acid 2-butoxyethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-5,9H,2-3,6-8,10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZMWGIGHRZQTQRE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.2

>  <PUBCHEM_EXACT_MASS>
320.058214

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18Cl2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
321.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.058214

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$
