5246009
  -OEChem-05302104252D

 32 31  0     1  0  0  0  0  0999 V2000
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    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
    5.1350    0.5000    0.0000 N   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
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    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
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   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
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.4631    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
    1.9169   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
5246009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
213

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjBgAQCCALAAAAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUAAAAFgCQAAAYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-azaniumyl-3-methyl-pentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-ammonio-3-methyl-1-oxopentyl)amino]propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-azaniumyl-3-methylpentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_NAME>
2-[(2-azaniumyl-3-methylpentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-azaniumyl-3-methyl-pentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-ammonio-3-methyl-pentanoyl)amino]propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
RCFDOSNHHZGBOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.5

> <PUBCHEM_EXACT_MASS>
202.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
202.25

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

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

> <PUBCHEM_CACTVS_TPSA>
96.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  13  3
7  4  3
6  9  3

$$$$
