198346
  -OEChem-05112409032D

 42 41  0     1  0  0  0  0  0999 V2000
    0.2755    9.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   10.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    8.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0356    9.3194    0.0000 N   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
    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
    2.8446    9.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5356   10.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   10.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    9.9072    0.0000 C   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
    3.7957    9.5982    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
    4.0010    5.6200    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
    2.9416    9.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   10.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   11.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   11.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   10.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    8.6994    0.0000 H   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
    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
    5.1285   10.0757    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
    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 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
 18  7  1  6  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 21  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  1  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
198346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAoAAGQPAAAAAEAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N4O2.C5H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3(6-4)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2H2,(H,6,7)(H,8,9)/t4-;3-/m00/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UYCAGRPOUWSBIQ-WOYAITHZSA-N

> <PUBCHEM_EXACT_MASS>
303.15426879

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
303.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC1C(=O)O.C(CC(C(=O)O)N)CN=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N[C@@H]1C(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.15426879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  16  5
18  7  6

$$$$