7016103
  -OEChem-05302104282D

 43 42  0     1  0  0  0  0  0999 V2000
    6.0010   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    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 43  1  0  0  0  0
  3 17  2  0  0  0  0
  8  4  1  1  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
 10  5  1  6  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 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
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7016103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAAGYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ATIPDCIQTUXABX-UWVGGRQHSA-N

> <PUBCHEM_XLOGP3>
-3

> <PUBCHEM_EXACT_MASS>
259.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C12H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
259.35

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.18959167

> <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>
8  4  5
10  5  6

$$$$
