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>
149247

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000073325

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2S,3S)-2-Amino-3-methylpentanoic acid
(2S,3S)-alpha-Amino-beta-merthyl-n-valeric acid
(2S,3S)-alpha-Amino-beta-merthylvaleric acid
(2S,3S)-alpha-Amino-beta-methyl-n-valeric acid
(S)-Isoleucine
(S,S)-Isoleucine
(S-(R*,R*))-2-Amino-3-methylpentanoic acid
2-Amino-3-methylpentanoic acid
2-Amino-3-methylpentanoic acid, (S-(R*,R*))-
2-Amino-3-methylvaleric acid
2S,3S-Isoleucine
7004-09-3
73-32-5
Acetic acid, amino(1-methylpropyl)-, (R*,R*)-
Acetic acid, amino-sec-butyl-
CCRIS 5229
EINECS 200-798-2
ISOLEUCINE, L-
Isoleucina [Spanish]
Isoleucine
Isoleucine (VAN)
Isoleucine [USAN:INN]
Isoleucinum [Latin]
L-Isoleucine
L-Norvaline, 3-methyl-, erythro-
NSC 46708
Norvaline, 3-methyl-
Pentanoic acid, 2-amino-3-methyl-
Pentanoic acid, 2-amino-3-methyl-, (S-(R*,R))-
Valeric acid, 2-amino-3-methyl-
alpha-Amino-beta-methylvaleric acid
erythro-L-Isoleucine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
7004-09-3
73-32-5

> <PUBCHEM_XREF_EXT_ID>
000073325

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000073325

> <PUBCHEM_CID_ASSOCIATIONS>
6306  1

> <PUBCHEM_BONDANNOTATIONS>
2  7  5
3  8  6

$$$$