64956
  -OEChem-10191113482D

 16 15  0     1  0  0  0  0  0999 V2000
    6.0010   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0600    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  5  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
  4  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>
64956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
72.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADQDBgAQCCABAAgAIAACQCAAAAAAAAAAAAIEAAAAAAAgAAAAAQAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
QCHPKSFMDHPSNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
103.063329

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
103.11976

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

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  8  3

$$$$