6119
  -OEChem-05302104152D

 16 15  0     0  0  0  0  0  0999 V2000
    5.1350   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
87.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIiBgAACCABAAgAIAACQCAAAAAAAAAAAAAGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
FUOOLUPWFVMBKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
103.063328530

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
103.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063328530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
