39230
  -OEChem-04262415532D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5981   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  3  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
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    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   -0.2500    0.0000 C   0  0  0  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
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.2500    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 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
39230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIEAAAADA6BmCIyzoAQRACJAiTSSwCCCAAkJ0AoiAEGb8oMJjuFt5uCOaDmwBEI6cf6yDCOAGABAACCCAAAwAIAAQQQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-(2,4-dichlorophenoxy)-2-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-[2,4-bis(chloranyl)phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,4-dichlorophenoxy)-2-nitro-benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SUSRORUBZHMPCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
340.9857778

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9Cl2NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
342.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
81.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.9857778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  12  8
10  13  8
11  14  8
13  14  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
9  11  8
9  12  8

$$$$