3083785
  -OEChem-05072402022D

 28 26  0     1  0  0  0  0  0999 V2000
    2.6350    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    4.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    5.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    5.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    4.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    7.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    7.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    6.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiMABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACCjlwAaCCABABAgIAACQCAAAAAAAABAAAIGAAAACABAgAAADAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2S)-2-amino-4-methylsulfanyl-butanoate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-(methylthio)butanoic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>S</I>)-2-amino-4-methylsulfanylbutanoate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2S)-2-azanyl-4-methylsulfanyl-butanoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-(methylthio)butyric acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15NO2S.ClH/c1-3-10-7(9)6(8)4-5-11-2;/h6H,3-5,8H2,1-2H3;1H/t6-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KPWCQEUBJAIORR-RGMNGODLSA-N

> <PUBCHEM_EXACT_MASS>
213.0590276

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
213.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(CCSC)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@H](CCSC)N.Cl

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.0590276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  5  6

$$$$