6306
  -OEChem-02210611272D

 22 21  0     1  0  0  0  0  0999 V2000
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  1  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
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    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
    4.2690   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.9419    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
    3.7321   -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  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  6  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKA0ACAIEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAACAABIEAEAAAAAAEAAAiAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-amino-3-methyl-pentanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
-1.743

> <PUBCHEM_OPENEYE_MF>
C6H13NO2

> <PUBCHEM_OPENEYE_MW>
131.173

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

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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_SUBSTANCE_ID>
3697

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00407

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.4.1.9
Is a reactant or product of enzyme EC 1.4.3.2
Is a reactant or product of enzyme EC 2.6.1.6
Is a reactant or product of enzyme EC 2.6.1.32
Is a reactant or product of enzyme EC 2.6.1.42
Is a reactant or product of enzyme EC 6.1.1.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Amino-3-methylvaleric acid
73-32-5
C00407
L-Isoleucine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
73-32-5

> <PUBCHEM_XREF_EXT_ID>
C00407

> <PUBCHEM_GENBANK_PROTEIN_ID>
1942796
1942797
3212298
3212299
3212300
6137708
6137710
10120751
10120752
10120753
10120754
10120755
10120756
10120757
10120758
10120759
10120760
10120761
10120762
10121057
13786630
13786631
13786632
13786633
13786634
13786635
14719457
14719458
14719459
14719460
14719461
14719462
14719463
14719464
14719465
18158855
18158860
27065242
27065243
27065246
27065247
30749292
30749293
30749294
30749295
30749296
30749297
47169234
47169235
47169236
47169237
48425312
50513730
50513731
50513732

> <PUBCHEM_GENBANK_NUCLEOTIDE_ID>
6137709
6137711
10121058

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00407

> <PUBCHEM_CID_ASSOCIATIONS>
6306  1

> <PUBCHEM_BONDANNOTATIONS>
2  7  5
3  8  6

$$$$