169148
  -OEChem-05302104212D

 32 31  0     1  0  0  0  0  0999 V2000
    6.8671    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  9  4  1  6  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQDCALAAgAoAACQLAAAAAEAAAABAIGIAACCABIAiAAEQAAMEAIAAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[methylamino(methylimino)methyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[(<I>N</I>,<I>N</I>&apos;-dimethylcarbamimidoyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[(N,N'-dimethylamidino)amino]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVPFXCBJHIIJGS-LURJTMIESA-N

> <PUBCHEM_XLOGP3>
-3.7

> <PUBCHEM_EXACT_MASS>
202.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
202.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=NC)NCCCC(C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.14297583

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  4  6

$$$$
