587
  -OEChem-02210610472D

 23 22  0     0  0  0  0  0  0999 V2000
    7.2331   -0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI4Y8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAACCIEADBAAAACAMEgBACQAOQAEAoAACAKAAAAACIAAABAIIAACAIAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/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)/f/h8,10-11H,5H2/b6-4+

> <PUBCHEM_CACTVS_XLOGP>
-1.106

> <PUBCHEM_OPENEYE_MF>
C4H10N3O5P

> <PUBCHEM_OPENEYE_MW>
211.113

> <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>
136.45

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
149112

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000067072

> <PUBCHEM_SUBSTANCE_SYNONYM>
67-07-2
922-32-7
EINECS 200-643-9
Glycine, N-(imino(phosphonoamino)methyl)-N-methyl-
PHOSPHOCREATINE

> <PUBCHEM_GENERIC_REGISTRY_NAME>
67-07-2
922-32-7

> <PUBCHEM_XREF_EXT_ID>
000067072

> <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=000067072

> <PUBCHEM_CID_ASSOCIATIONS>
587  1

$$$$