6287
  -OEChem-02210614352D

 19 18  0     1  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6287

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKA0ACAIEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAAAAABAEAEAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-2.193

> <PUBCHEM_OPENEYE_MF>
C5H11NO2

> <PUBCHEM_OPENEYE_MW>
117.146

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

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
149225

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000072184

> <PUBCHEM_SUBSTANCE_SYNONYM>
(S)-2-Amino-3-methylbutanoic acid
(S)-2-Amino-3-methylbutyric acid
(S)-Valine
(S)-alpha-Amino-beta-methylbutyric acid
16872-32-5
2-Amino-3-methylbutanoic acid
2-Amino-3-methylbutanoic acid (VAN)
2-Amino-3-methylbutanoic acid, (S)-
2-Amino-3-methylbutyric acid
2-Amino-3-methylbutyric acid, (S)-
7004-03-7
72-18-4
Butanoic acid, 2-amino-3-methyl-
Butanoic acid, 2-amino-3-methyl-, (S)-
EINECS 200-773-6
L(+)-alpha-Aminoisovaleric acid
L-Valine
L-alpha-Amino-beta-methylbutyric acid
NSC 76038
VALINE, L-
Valina [Spanish]
Valine
Valine (VAN)
Valine [USAN:INN]
Valinum [Latin]

> <PUBCHEM_GENERIC_REGISTRY_NAME>
16872-32-5
7004-03-7
72-18-4

> <PUBCHEM_XREF_EXT_ID>
000072184

> <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=000072184

> <PUBCHEM_CID_ASSOCIATIONS>
6287  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$