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>
3594

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00300

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.1.1.2
Is a reactant or product of enzyme EC 2.7.3.2
Is a reactant or product of enzyme EC 3.5.2.10
Is a reactant or product of enzyme EC 3.5.3.3
Is a reactant or product of enzyme EC 3.9.1.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
57-00-1
C00300
Creatine
Methylglycocyamine
alpha-Methylguanidino acetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
57-00-1

> <PUBCHEM_XREF_EXT_ID>
C00300

> <PUBCHEM_GENBANK_PROTEIN_ID>
515103
809294
2392237
2392238
2392239
2392240
6573489
6573490
6573491
6573492
6729828
7767133
7767134
7767135
7767136
7767137
7767138
7767139
7767140
13096153
17943330
17943331
22219065
22219066
29726284
29726285
29726286
29726287
30750119
30750120
30750121
30750122
30750123
30750124
34810367
34810368
34810369
34810370
34810371
34810372
42542992
42542993
42542994
42542995
42542996
42542997
42542998
42542999
42543000
42543001
42543002
42543003
42543898
42543899
42543900
42543901
42543902
42543903
58177307
58177308
66360309
66360310
66361563
66361564
71042532
71042533
71042534
71042535

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00300

> <PUBCHEM_CID_ASSOCIATIONS>
586  1

$$$$