165268
 OpenBabel05082101102D

 45 43  0  0  1  0  0  0  0  0999 V2000
    4.8671    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   12.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   13.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   12.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   11.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   12.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5675   10.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   12.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   10.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   11.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   11.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   11.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   10.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   13.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   12.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 39  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  2  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 22  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 22  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14  7  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  1  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17  9  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  1  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
165268

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
321

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAJAAgAoAACQLAAAAAEAAAAAAIGAAAACABIAgAAAQAAEEAAAAAC8NwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-guanidino-pentanoic acid;(2S)-2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2<I>S</I>)-2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid;(2S)-2-azanylpentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminoglutaric acid;(2S)-2-amino-5-guanidino-valeric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m00/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RVEWUBJVAHOGKA-WOYAITHZSA-N

>  <PUBCHEM_EXACT_MASS>
321.164833

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H23N5O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
321.33

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C[C@@H](C(=O)O)N)CN=C(N)N.C(CC(=O)O)[C@@H](C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
228

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.164833

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  7  6
17  9  6

$$$$
