39985
 OpenBabel05082101102D

 36 37  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 Cl  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
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    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
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39985

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
358

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIAAAAACBagkCIyDoAABACIACDSCAICCAAgJUAIiAFGC4gNJiOFMx6COCCkwBEKqAfAQAAAASAAAACACAACQAAAAQAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[4-[2,4-bis(chloranyl)phenoxy]phenoxy]propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(2,4-dichlorophenoxy)phenoxy]propionic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BACHBFVBHLGWSL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.8

>  <PUBCHEM_EXACT_MASS>
340.026914

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H14Cl2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
341.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.026914

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
7  10  3
8  11  8
8  12  8
9  13  8
9  14  8

$$$$
