378
  -OEChem-04250617272D

 20 20  0     0  0  0  0  0  0999 V2000
    3.7321    1.9400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    2.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3700    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  2   7  -1   8   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECCAACAyBkAAwxoAQQRCBQCRCQ4CCAAAgIgAoiAAGbIoIJiKAkZOAMABkwBEIyAewwKAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-nitrophenoxy)phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4-nitrophenoxy)phosphonic acid

> <PUBCHEM_IUPAC_NAME>
(4-nitrophenoxy)phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-nitrophenoxy)phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-nitrophenoxy)phosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H

> <PUBCHEM_CACTVS_XLOGP>
0.36

> <PUBCHEM_CACTVS_EXACT_MASS>
218.993

> <PUBCHEM_OPENEYE_MF>
C6H6NO6P

> <PUBCHEM_OPENEYE_MW>
219.089

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
109.9

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
218.993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_SUBSTANCE_ID>
152714

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000330132

> <PUBCHEM_SUBSTANCE_SYNONYM>
32348-90-6
32348-91-7
330-13-2
4-Nitrophenyl dihydrogen phosphate
4264-83-9
54306-27-3
EINECS 206-353-9
NSC 404086
Nitrophenylphosphate
P-NITROPHENYL PHOSPHATE
Phenol, p-nitro-, dihydrogen phosphate
Phosphoric acid, mono(4-nitrophenyl) ester
Phosphoric acid, mono(p-nitrophenyl) ester (8CI)
p-Nitrophenyl dihydrogen phosphate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
32348-90-6
32348-91-7
330-13-2
4264-83-9
54306-27-3

> <PUBCHEM_XREF_EXT_ID>
000330132

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000330132

> <PUBCHEM_CID_ASSOCIATIONS>
378  1

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

$$$$