6971275
  -OEChem-05012417492D

 19 18  0     1  0  0  0  0  0999 V2000
    5.1350   -0.3476    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8476    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9030    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6945    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
  4  3  1  1  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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>
6971275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADIiBgAACCABAAAAIAACQCAAAAAAAAAAAAAGAAAACABAAAAAAAAAEEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-azaniumyl-2-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-ammonio-2-methylbutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-azaniumyl-2-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
(2S)-2-azaniumyl-2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azaniumyl-2-methyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-ammonio-2-methyl-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GCHPUFAZSONQIV-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
117.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
117.15

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

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

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
4  3  5

$$$$