44552618
  -OEChem-05082402222D

 22 21  0     1  0  0  0  0  0999 V2000
    5.1350    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    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
    3.4030    0.5000    0.0000 C   0  0  3  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
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  ISO  1   9  13
M  END
> <PUBCHEM_COMPOUND_CID>
44552618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
95.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjBgAQCCABAAAAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAAAAEEAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-azaniumyl-4-methyl-(113C)pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ammonio-4-methyl(113C)pentanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-azaniumyl-4-methyl(1<SUP>13</SUP>C)pentanoate

> <PUBCHEM_IUPAC_NAME>
2-azaniumyl-4-methyl(113C)pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azaniumyl-4-methyl-(113C)pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ammonio-4-methyl-valerate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i6+1

> <PUBCHEM_IUPAC_INCHIKEY>
ROHFNLRQFUQHCH-PTQBSOBMSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
132.097983493

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
132.17

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC([13C](=O)[O-])[NH3+]

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.097983493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  3  3

$$$$