2723930
  -OEChem-04292400402D

 31 29  0     1  0  0  0  0  0999 V2000
    8.2700    3.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
 11  4  1  6  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  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
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjsAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAJAAgAoAACQLAAAAAEAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-6-(diaminomethylideneamino)hexanoic acid;hydrochloride

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
YMKBVNVCKUYUDM-JEDNCBNOSA-N

> <PUBCHEM_EXACT_MASS>
224.1040035

> <PUBCHEM_MOLECULAR_FORMULA>
C7H17ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
224.69

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

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

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.1040035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  4  6

$$$$
