13708
  -OEChem-05102407172D

 26 26  0     0  0  0  0  0  0999 V2000
    3.7320    1.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  5  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
    2.8660   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    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
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
13708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEACAACAyBkAIyxoAQQRCBQCRCQ4CCAAAgIgAoiAAGbIoIJiKAkZOAMABkwBEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl (4-nitrophenyl) phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid dimethyl (4-nitrophenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl (4-nitrophenyl) phosphate

> <PUBCHEM_IUPAC_NAME>
dimethyl (4-nitrophenyl) phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl (4-nitrophenyl) phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid dimethyl (4-nitrophenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BAFQDKPJKOLXFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
247.02457404

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
247.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.02457404

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  13  8
11  14  8
12  13  8
12  14  8
9  10  8
9  11  8

$$$$