193411
  -OEChem-02070814272D

 22 21  0     1  0  0  0  0  0999 V2000
    6.0010    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    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   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.8469    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
    6.5380    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  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
  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
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
193411

> <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>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABoAAAAAQAAGEAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
3-amino-4-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-amino-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-4-methyl-valeric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
0.1

> <PUBCHEM_EXACT_MASS>
131.094629

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
131.17292

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

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.094629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_SUBSTANCE_ID>
24850830

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
17988_FLUKA

> <PUBCHEM_SUBSTANCE_SYNONYM>
()-3-Amino-4-methylpentanoic acid
()-3-Amino-4-methylvaleric acid
17988_FLUKA
DL-beta-Leucine

> <PUBCHEM_XREF_EXT_ID>
17988_FLUKA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/FLUKA/17988?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_CID_ASSOCIATIONS>
193411  1

> <PUBCHEM_BONDANNOTATIONS>
5  11  3

$$$$