586
  -OEChem-04232406362D

 18 17  0     0  0  0  0  0  0999 V2000
    2.5369    0.0950    0.0000 O   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
    5.1350   -0.4050    0.0000 N   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    1.0950    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
    5.1350   -1.4050    0.0000 C   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
    3.4030   -0.4050    0.0000 C   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
    3.8705    0.5699    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
    5.1350   -2.0250    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
    7.4040   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0250    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
    2.0000   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQDCANAAgAoAACQKAAAAACAAAABAACIAACCAAAACCAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[carbamimidoyl(methyl)amino]acetic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[carbamimidoyl(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_IUPAC_INCHI>
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
CVSVTCORWBXHQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
131.069476538

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
131.13

> <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>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.069476538

> <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_COORDINATE_TYPE>
1
5
255

$$$$