9085
  -OEChem-07191013252D

 29 28  0     1  0  0  0  0  0999 V2000
    7.7331    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
 10  3  1  6  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  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 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAJAAgAoAACQLAAAAAEAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-6-guanidino-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-6-[bis(azanyl)methylideneamino]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-6-guanidino-hexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1

> <PUBCHEM_NIST_INCHIKEY>
QUOGESRFPZDMMT-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3>
-3.7

> <PUBCHEM_EXACT_MASS>
188.127326

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
188.22754

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN=C(N)N)CC(C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.127326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
10  3  6

$$$$

