151428
  -OEChem-05302104212D

 35 34  0     1  0  0  0  0  0999 V2000
    6.0010   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
 13  5  1  1  0  0  0
  5 27  1  0  0  0  0
  9  6  1  6  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  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 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACUBYAgCAUQAABNgCQAAEYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H19N3O4/c10-4-2-1-3-6(11)8(14)12-7(5-13)9(15)16/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YSZNURNVYFUEHC-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
-4.5

> <PUBCHEM_EXACT_MASS>
233.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C9H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
233.27

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

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

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
13  5  5
9  6  6

$$$$
