6992654
  -OEChem-05302104282D

 42 41  0     1  0  0  0  0  0999 V2000
    6.0010   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  2  0  0  0  0
 10  4  1  1  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
 11  5  1  6  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  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
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQDCALAAgAoAAGQPAAAAAEAAAAAAIGIAAACQBIAgCAUQAAEFgCQAAAYAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H23N5O3/c1-6(2)8(10(18)19)16-9(17)7(12)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAQIJMOLTMGJLO-YUMQZZPRSA-N

> <PUBCHEM_XLOGP3>
-4.6

> <PUBCHEM_EXACT_MASS>
273.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C11H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
273.33

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

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

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  4  5
11  5  6

$$$$
