7020333
  -OEChem-05302104282D

 36 35  0     1  0  0  0  0  0999 V2000
    6.0010   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -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
    7.7331    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
 14  4  1  1  0  0  0
  4 26  1  0  0  0  0
 10  5  1  6  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7020333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQDCALAAgAoAAGQPAAAAAEAAAAAAIGIAAACQBIAgCAUQAAAFgCQAAAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVRUNFYJIHNFKD-WDSKDSINSA-N

> <PUBCHEM_XLOGP3_AA>
-4.5

> <PUBCHEM_EXACT_MASS>
245.14878949

> <PUBCHEM_MOLECULAR_FORMULA>
C9H19N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
245.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N

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

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.14878949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  4  5
10  5  6

$$$$
