7015684
  -OEChem-05302104282D

 40 39  0     1  0  0  0  0  0999 V2000
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    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   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    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
    6.8671   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -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
    3.4030    3.5000    0.0000 C   0  0  1  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
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.1200    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
    4.4810    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
 12  7  1  6  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
 15  8  1  6  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  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 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
7015684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjBgAQACALAAAAIAAGQGAAAAAAAAAAAAIGIAAACABIAgAAEAAAEFgCAAAGcXwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylato-butanoyl]amino]hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-ammonio-6-[[(4S)-4-ammonio-4-carboxylato-1-oxobutyl]amino]hexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-azaniumyl-6-[[(4<I>S</I>)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate

> <PUBCHEM_IUPAC_NAME>
(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-5-oxidanidyl-5-oxidanylidene-pentanoyl]amino]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-ammonio-6-[[(4S)-4-ammonio-4-carboxylato-butanoyl]amino]hexanoate

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

> <PUBCHEM_IUPAC_INCHIKEY>
JPKNLFVGUZRHOB-YUMQZZPRSA-N

> <PUBCHEM_XLOGP3_AA>
-5

> <PUBCHEM_EXACT_MASS>
275.14812078

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
275.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCNC(=O)CCC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]

> <PUBCHEM_CACTVS_TPSA>
165

> <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>
12  7  6
15  8  6

$$$$
