106530
 OpenBabel05082101102D

 45 44  0  0  1  0  0  0  0  0999 V2000
    8.0622   -1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7723    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106530

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
277

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADQCkwAKCCAAABAQIAACQCAAAAAAAAAAAAAEAAAAAABAAAAACAAAEAAAAAABDAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
diisopentyl 2-sulfanylbutanedioate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-mercaptobutanedioic acid bis(3-methylbutyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
bis(3-methylbutyl) 2-sulfanylbutanedioate

>  <PUBCHEM_IUPAC_NAME>
bis(3-methylbutyl) 2-sulfanylbutanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(3-methylbutyl) 2-sulfanylbutanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-mercaptosuccinic acid diisoamyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26O4S/c1-10(2)5-7-17-13(15)9-12(19)14(16)18-8-6-11(3)4/h10-12,19H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HHNLQBYPOOATIP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
290.15518

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H26O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.42

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S

>  <PUBCHEM_CACTVS_TPSA>
53.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.15518

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  1  3

$$$$
