439202
  -OEChem-02210610392D

 24 23  0     1  0  0  0  0  0999 V2000
    4.2690    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQCwY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIFADhKAgACAEGgAACUACQAAAoAAAAKAAAAACAgQAAAAIAAAAAABAGAEAAAAAAEAAAQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-guanidinooxy-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-guanidinooxy-butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-(diaminomethylideneamino)oxy-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-guanidinooxy-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1/f/h10H,7-8H2

> <PUBCHEM_CACTVS_XLOGP>
-3.324

> <PUBCHEM_OPENEYE_MF>
C5H12N4O3

> <PUBCHEM_OPENEYE_MW>
176.174

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CON=C(N)N)[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
136.95

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3602

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00308

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Amino-4-(guanidinooxy)butyric acid
543-38-4
C00308
Canavanine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
543-38-4

> <PUBCHEM_XREF_EXT_ID>
C00308

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00308

> <PUBCHEM_CID_ASSOCIATIONS>
439202  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$