21081
  -OEChem-05122404292D

 48 46  0     0  0  0  0  0  0999 V2000
    4.5743   -0.5910    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    5.4403    2.9090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403    1.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403    0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -2.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694   -1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -2.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -0.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -2.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -2.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5184    0.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    1.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    1.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -3.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -3.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -3.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551   -3.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -2.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    2.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5184    2.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    2.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACQAAAAGgQACAAACACEwACCCAAAAggIAACQCAAAAAAAABAAAAEAAAAAAAAgAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-carboxyethylsulfanyl)propanoic acid;dibutyltin

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-carboxyethylthio)propanoic acid;dibutyltin

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-carboxyethylsulfanyl)propanoic acid;dibutyltin

> <PUBCHEM_IUPAC_NAME>
3-(2-carboxyethylsulfanyl)propanoic acid;dibutyltin

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dibutyltin;3-(3-hydroxy-3-oxopropylsulfanyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-carboxyethylthio)propionic acid;dibutyltin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O4S.2C4H9.Sn/c7-5(8)1-3-11-4-2-6(9)10;2*1-3-4-2;/h1-4H2,(H,7,8)(H,9,10);2*1,3-4H2,2H3;

> <PUBCHEM_IUPAC_INCHIKEY>
OEHGHYWKGCFJOC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
412.073033

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O4SSn

> <PUBCHEM_MOLECULAR_WEIGHT>
411.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC[Sn]CCCC.C(CSCCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[Sn]CCCC.C(CSCCC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
99.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.073033

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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_NONSTANDARDBOND>
1  3  6
1  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$