6992341
  -OEChem-05302104282D

 40 39  0     1  0  0  0  0  0999 V2000
    6.0010   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6550    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   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1550    0.0000 C   0  0  1  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
    7.7331    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 40  1  0  0  0  0
  3 16  2  0  0  0  0
  7  4  1  1  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  9  5  1  6  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAAEYCAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YQAIUOWPSUOINN-IUCAKERBSA-N

> <PUBCHEM_XLOGP3>
-3.6

> <PUBCHEM_EXACT_MASS>
245.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C11H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
245.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)O)NC(=O)C(CCCCN)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
7  4  5
9  5  6

$$$$
