440120
  -OEChem-05302104232D

 33 32  0     1  0  0  0  0  0999 V2000
    8.0622    1.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 12  4  1  1  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
440120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjBgAQCCANAAAAIAACQCAAAAAAAAAAAAIGIAAACABIAgAAEAAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-6-(trimethylammonio)hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-6-(trimethylammonio)hexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-6-(trimethylazaniumyl)hexanoate

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-6-(trimethylazaniumyl)hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-6-(trimethylazaniumyl)hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-6-(trimethylammonio)hexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MXNRLFUSFKVQSK-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
188.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C9H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
188.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCCCC(C(=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N

> <PUBCHEM_CACTVS_TPSA>
66.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  4  5

$$$$
