67701
  -OEChem-04252409522D

 18 17  0     0  0  0  0  0  0999 V2000
    7.7331    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 N   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    0.5950    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
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQBCAJAAgAoAACQLAAAAAEAAAAAAAEAAAAAAAgAAAAAQAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-guanidinopropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(diaminomethylideneamino)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(diaminomethylideneamino)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(diaminomethylideneamino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[bis(azanyl)methylideneamino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-guanidinopropionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
KMXXSJLYVJEBHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
131.069476538

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
131.13

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <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

$$$$