16698
  -OEChem-05132407362D

 28 27  0     0  0  0  0  0  0999 V2000
    3.3100   -1.4535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.0465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.5465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -0.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCPAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAgACCAAAAAAAAQAAAMAABAAQAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[bis(phosphonomethyl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[bis(phosphonomethyl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[bis(phosphonomethyl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[bis(phosphonomethyl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[bis(phosphonomethyl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[bis(phosphonomethyl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
YDONNITUKPKTIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-7.2

> <PUBCHEM_EXACT_MASS>
298.97249195

> <PUBCHEM_MOLECULAR_FORMULA>
C3H12NO9P3

> <PUBCHEM_MOLECULAR_WEIGHT>
299.05

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.97249195

> <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

$$$$