6137
  -OEChem-02210611372D

 20 19  0     1  0  0  0  0  0999 V2000
    2.8660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  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
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEATFKAgACIIEwAgCQACQAAAIAAAACBAAAACAgQAAAAIAAAAAIBAEAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-methylsulfanyl-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-2.308

> <PUBCHEM_OPENEYE_MF>
C5H11NO2S

> <PUBCHEM_OPENEYE_MW>
149.212

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC[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>
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>
149032

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000063683

> <PUBCHEM_SUBSTANCE_SYNONYM>
(L)-Methionine
(S)-2-Amino-4-(methylthio)butanoic acid
2-Amino-4-(methylthio)butyric acid, (S)-
2-Amino-4-methylthiobutanoic acid (S)-
24425-78-3
63-68-3
7005-18-7
Butanoic acid, 2-amino-4-(methylthio)-, (S)-
CCRIS 5528
CCRIS 5536
Cymethion
EINECS 200-562-9
HSDB 4317
L(-)-Amino-gamma-methylthiobutyric acid
L-(-)-Methionine
L-Homocysteine, S-methyl-
L-Methionine
L-Methioninum
L-alpha-Amino-gamma-methylmercaptobutyric acid
L-alpha-Amino-gamma-methylthiobutyric acid
L-gamma-Methylthio-alpha-aminobutyric acid
Liquimeth
MET
METHIONINE, L-
Methilanin
Methionine
Methionine (VAN)
Methionine [USAN:INN]
Methioninum [INN-Latin]
Metionina [DCIT]
NSC 22946
Neo-methidin
S-Methionine
Toxin WAR (Bacillus thuringiensis strain PS205C)
h-Met-h

> <PUBCHEM_GENERIC_REGISTRY_NAME>
24425-78-3
63-68-3
7005-18-7

> <PUBCHEM_XREF_EXT_ID>
000063683

> <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=000063683

> <PUBCHEM_CID_ASSOCIATIONS>
6137  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$