49787118
  -OEChem-05092417252D

 29 30  0     0  0  0  0  0  0999 V2000
    2.0000    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    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
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    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
    8.0622   -2.2500    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
    7.1962   -0.7500    0.0000 C   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
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
49787118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByOAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIEAAAADA+hmGIwyIAQRACJAqTSSwKCCAAkJwAoiAFAb8oIJjKBt52CMQBkwAEI6Ye8yCCOBAAAQAAAABAIAACAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-(chloromethyl)-4-oxo-pyran-3-yl] 4-chloro-3-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-3-nitrobenzoic acid [6-(chloromethyl)-4-oxo-3-pyranyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-(chloromethyl)-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
[6-(chloromethyl)-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-(chloromethyl)-4-oxidanylidene-pyran-3-yl] 4-chloranyl-3-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-3-nitro-benzoic acid [6-(chloromethyl)-4-keto-pyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H7Cl2NO6/c14-5-8-4-11(17)12(6-21-8)22-13(18)7-1-2-9(15)10(3-7)16(19)20/h1-4,6H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
YRMIKZGHRNTCLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
342.9650423

> <PUBCHEM_MOLECULAR_FORMULA>
C13H7Cl2NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
344.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)OC2=COC(=CC2=O)CCl)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)OC2=COC(=CC2=O)CCl)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
98.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.9650423

> <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  11  8
10  14  8
11  13  8
12  17  8
12  21  8
13  18  8
14  20  8
15  19  8
17  19  8
18  20  8
4  15  8
4  21  8

$$$$