500
  -OEChem-01030813032D

 21 20  0     0  0  0  0  0  0999 V2000
    2.0000   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1200    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_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <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-guanidinobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(diaminomethylideneamino)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(diaminomethylideneamino)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-guanidinobutyric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/f/h9H,6-7H2

> <PUBCHEM_CACTVS_XLOGP>
-0.9

> <PUBCHEM_EXACT_MASS>
145.085127

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
145.15974

> <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>
145.085127

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
10336666

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST

> <PUBCHEM_EXT_DATASOURCE_REGID>
2962084244

> <PUBCHEM_SUBSTANCE_SYNONYM>
.gamma.-Guanidinobutyric acid
4-Guanidinobutyric acid

> <PUBCHEM_XREF_EXT_ID>
2962084244

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nist.gov/srd/nist1a.htm

> <PUBCHEM_CID_ASSOCIATIONS>
500  1

$$$$