111190
  -OEChem-05241315332D

 24 22  0     1  0  0  0  0  0999 V2000
    1.7690    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5369    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    5.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  6  4  1  6  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
101

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjBgAYCCABABAAIAACQCAAAAAAAAAAAAIGAAAACABAAAAABAAAEEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S)-2-amino-3-methyl-butanoate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-methylbutanoic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME>
methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S)-2-azanyl-3-methyl-butanoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-methyl-butyric acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KUGLDBMQKZTXPW-JEDNCBNOSA-N

> <PUBCHEM_EXACT_MASS>
167.071306

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
167.63386

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)OC)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)OC)N.Cl

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.071306

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  4  6

$$$$