20158044
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8913    0.7172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.5262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  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
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20158044

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
63.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAADACEWACyAYAAAAiEAiBCAAADAIAgCBBIiBgAAIgIIAAgAQAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(methylsulfanylmethyl)thiophene

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(methylthio)methyl]thiophene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(methylsulfanylmethyl)thiophene

>  <PUBCHEM_IUPAC_NAME>
3-(methylsulfanylmethyl)thiophene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(methylsulfanylmethyl)thiophene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(methylthio)methyl]thiophene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8S2/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YWUFGNXATBTVEB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
144.006743

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC1=CSC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC1=CSC=C1

>  <PUBCHEM_CACTVS_TPSA>
53.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.006743

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  7  8
3  5  8
3  6  8
5  7  8

$$$$
