6426943
  -OEChem-05302104272D

 37 36  0     1  0  0  0  0  0999 V2000
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
 14  6  1  1  0  0  0
  6 27  1  0  0  0  0
 10  7  1  6  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6426943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBoAgCAUQAAGFgCQAAFbCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanedioic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(16)13-7(10(17)18)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CIOWSLJGLSUOME-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
-6.6

> <PUBCHEM_EXACT_MASS>
261.13247072

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
261.28

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

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

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.13247072

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
14  6  5
10  7  6

$$$$
