138491
 OpenBabel05082101102D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.7320   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
138491

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
28.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAACCAAAAAAgAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tris(methylsulfanyl)methane

>  <PUBCHEM_IUPAC_CAS_NAME>
tris(methylthio)methane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tris(methylsulfanyl)methane

>  <PUBCHEM_IUPAC_NAME>
tris(methylsulfanyl)methane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tris(methylsulfanyl)methane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tris(methylthio)methane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10S3/c1-5-4(6-2)7-3/h4H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YFMZQCCTZUJXEB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
153.994464

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSC(SC)SC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSC(SC)SC

>  <PUBCHEM_CACTVS_TPSA>
75.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.994464

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
