7015704
  -OEChem-05302104282D

 40 39  0     1  0  0  0  0  0999 V2000
    6.0010   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5 19  2  0  0  0  0
 10  6  1  1  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
 13  7  1  6  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7015704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAAG8XwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-6-amino-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-6-amino-2-[[(2S)-2-amino-4-carboxy-1-oxobutyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-amino-4-carboxybutanoyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-6-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-6-azanyl-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-6-amino-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BBBXWRGITSUJPB-YUMQZZPRSA-N

> <PUBCHEM_XLOGP3_AA>
-6.3

> <PUBCHEM_EXACT_MASS>
275.14812078

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
275.30

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

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

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.14812078

> <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  6  5
13  7  6

$$$$
