186
  -OEChem-04250617262D

 13 12  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2015    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.8355    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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAAAACAgAACCAAAARAIQACQCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetoxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
acetoxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
acetyloxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
acetyloxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetoxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H

> <PUBCHEM_CACTVS_XLOGP>
-1.198

> <PUBCHEM_CACTVS_EXACT_MASS>
139.987

> <PUBCHEM_OPENEYE_MF>
C2H5O5P

> <PUBCHEM_OPENEYE_MW>
140.032

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
83.83

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
139.987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3527

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00227

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.2.3.3
Is a reactant or product of enzyme EC 2.3.1.8
Is a reactant or product of enzyme EC 2.3.1.32
Is a reactant or product of enzyme EC 2.3.3.15
Is a reactant or product of enzyme EC 2.7.2.1
Is a reactant or product of enzyme EC 2.7.2.12
Is a reactant or product of enzyme EC 3.6.1.7
Is a reactant or product of enzyme EC 4.1.2.9
Is a reactant or product of enzyme EC 4.1.2.22

> <PUBCHEM_SUBSTANCE_SYNONYM>
Acetyl phosphate
C00227

> <PUBCHEM_XREF_EXT_ID>
C00227

> <PUBCHEM_GENBANK_PROTEIN_ID>
229684
494456
494457
494458
494459
2624423
12084262
12084263
48425286
48425287
49259384
50513348
50513349
50513350
50513351
52696253
52696254
56554182
56554298
56966307
56966308
58176784
58176785
58176786
58176787
58176788
58176789
58177309
58177310
58177311
58177312
58177313
58177314
60593548
60593549
60593551
60593552
62738616
62738617
62738618
62738619
71041737
71041738
71041739

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00227

> <PUBCHEM_CID_ASSOCIATIONS>
186  1

$$$$