500
  -OEChem-05302104122D

 21 20  0     0  0  0  0  0  0999 V2000
    8.5991   -0.0950    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
    4.2690    0.4050    0.0000 N   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
    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
    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
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.8799    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
    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
    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
    3.9399   -1.4050    0.0000 H   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
    9.1360    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 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQBCAJAAgAoAACQLAAAAAEAAAAAAAEAAAAAABAAgAAAQAAEAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-guanidinobutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(diaminomethylideneamino)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(diaminomethylideneamino)butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(diaminomethylideneamino)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[bis(azanyl)methylideneamino]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-guanidinobutyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
TUHVEAJXIMEOSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
145.085126602

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
145.16

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.085126602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$
