586
  -OEChem-02210610462D

 18 17  0     0  0  0  0  0  0999 V2000
    3.4030   -0.0950    0.0000 C   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
    3.4030   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBAAAACAMEgAACQAOQAAAoAAAAKAAAgACIAAABAIIAACAIAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(amidino-methyl-amino)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(amidino-methyl-amino)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(carbamimidoyl-methyl-amino)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(carbamimidoyl-methyl-amino)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(amidino-methyl-amino)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2/b5-4+

> <PUBCHEM_CACTVS_XLOGP>
-0.844

> <PUBCHEM_OPENEYE_MF>
C4H9N3O2

> <PUBCHEM_OPENEYE_MW>
131.133

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

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

> <PUBCHEM_CACTVS_TPSA>
90.41

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
148804

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000057001

> <PUBCHEM_SUBSTANCE_SYNONYM>
(alpha-Methylguanido)acetic acid
57-00-1
AI3-15320
CREATINE
Creatin
Creatine (8CI)
Creatine, hydrate
EINECS 200-306-6
Glycine, N-(aminoiminomethyl)-N-methyl-
Kreatin
Krebiozon
N-Amidinosarcosine
N-Methyl-N-guanylglycine
NSC 8752
Pyrolysate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
57-00-1

> <PUBCHEM_XREF_EXT_ID>
000057001

> <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=000057001

> <PUBCHEM_CID_ASSOCIATIONS>
586  1

$$$$