66562915
  -OEChem-05032422162D

 21 19  0     1  0  0  0  0  0999 V2000
    6.5380    2.2685    0.0000 Ga  0  1  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  CHG  1   1   3
M  END
> <PUBCHEM_COMPOUND_CID>
66562915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
gallium;2-amino-4-methylsulfanyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
gallium;2-amino-4-(methylthio)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
gallium;2-amino-4-methylsulfanylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
gallium;2-amino-4-methylsulfanylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
gallium;2-azanyl-4-methylsulfanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
gallium;2-amino-4-(methylthio)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2S.Ga/c1-9-3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8);/q;+3

> <PUBCHEM_IUPAC_INCHIKEY>
FPJQUROVIONNLN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
217.97662

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11GaNO2S+3

> <PUBCHEM_MOLECULAR_WEIGHT>
218.94

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)O)N.[Ga+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCC(C(=O)O)N.[Ga+3]

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.97662

> <PUBCHEM_TOTAL_CHARGE>
3

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  5  3

$$$$