1182
 OpenBabel05082101102D

 19 18  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  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  9  1  0  0  0  0
  5  8  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
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1182

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-methylbutanoic acid

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

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

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
KZSNJWFQEVHDMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
117.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
117.15

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

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

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
5  3  3

$$$$
