6991982
  -OEChem-05302104282D

 24 23  0     0  0  0  0  0  0999 V2000
    4.5981   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6991982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACATBgAQCCAMAAAAIAICQCAAAAAAAAAAAAAGIAAAAABQIgCAEAAAEIAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-oxo-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-oxo-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-oxo-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
3-oxo-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylidene-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YNOWULSFLVIUDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
159.08954328

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
159.18

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CC(=O)CC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
159.08954328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
