6951124
  -OEChem-05302104282D

 19 18  0     0  0  0  0  0  0999 V2000
    5.4641   -0.2315    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7315    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  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
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6951124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
93.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADIiBgAQCCALAAAAIAACQCAAAAAAAAAAAAIGIAAACAAAAACAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-(methylammonio)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-(methylammonio)propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-(methylazaniumyl)propanoate

> <PUBCHEM_IUPAC_NAME>
2-methyl-2-(methylazaniumyl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-(methylazaniumyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-2-(methylammonio)propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
DLAMVQGYEVKIRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
117.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
117.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)[O-])[NH2+]C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)[O-])[NH2+]C

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
