71771
  -OEChem-05102408432D

 36 37  0     0  0  0  0  0  0999 V2000
    5.4641   -2.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADAqhmCIwyILABgCIAiTSSAKCAAAhBwAIiAFAZogJIHLBl5XGIAhk0AHLyAe8yKCOAAAAAACCABAAAAAAAQQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[2-(2,6-dichloroanilino)phenyl]-1-oxoethoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]ethanoyloxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MNIPYSSQXLZQLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
353.0221633

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13Cl2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.0221633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  14  8
12  15  8
13  17  8
13  18  8
14  15  8
17  19  8
18  20  8
19  21  8
20  21  8
8  11  8
8  9  8
9  12  8

$$$$