9395
  -OEChem-04232402432D

 32 32  0     0  0  0  0  0  0999 V2000
    4.0000    1.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    2.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9220    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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
9395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEACAACAyhkAIyxoAQQRCBQCRCQ4CCAAAgIgAoiAAGbIoIJiKAkZOAMABkwBEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl (4-nitrophenyl) phosphate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl (4-nitrophenyl) phosphate

> <PUBCHEM_IUPAC_NAME>
diethyl (4-nitrophenyl) phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl (4-nitrophenyl) phosphate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WYMSBXTXOHUIGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
275.05587416

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
275.19

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

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

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.05587416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  15  8
13  16  8
14  15  8
14  16  8
9  12  8
9  13  8

$$$$