587
  -OEChem-05302104122D

 23 22  0     0  0  0  0  0  0999 V2000
    3.4030   -0.0950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  3  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQiCAAAADBgAQDCANAAhAoQACQKIAAAAAAAAABAACIAACCAAAACCAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[amino(phosphonoimino)methyl]-methylamino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[methyl-(<I>N</I>&apos;-phosphonocarbamimidoyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[methyl-(N'-phosphonocarbamimidoyl)amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[methyl-(N'-phosphonoamidino)amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
DRBBFCLWYRJSJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
211.03580743

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10N3O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
211.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC(=O)O)C(=NP(=O)(O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC(=O)O)C(=NP(=O)(O)O)N

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.03580743

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  11  1

$$$$
