61659
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.7770    0.3291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495   -1.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668   -2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -1.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -3.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -2.7742    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  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  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  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61659

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
136

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAGgQAAAAACASk0AKwBIAABEiIAKhSgAACCAAkIBAIiAEGCMgMJjKkNRqCGSCkwBEoqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-furylmethylsulfanylmethyl)furan

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-furanylmethylthio)methyl]furan

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(furan-2-ylmethylsulfanylmethyl)furan

>  <PUBCHEM_IUPAC_NAME>
2-(furan-2-ylmethylsulfanylmethyl)furan

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(furan-2-ylmethylsulfanylmethyl)furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-furfurylthio)methyl]furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2

>  <PUBCHEM_IUPAC_INCHIKEY>
UYLKDZXJEKFFHJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
194.040151

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)CSCC2=CC=CO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)CSCC2=CC=CO2

>  <PUBCHEM_CACTVS_TPSA>
51.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.040151

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  12  8
11  13  8
2  12  8
2  6  8
3  13  8
3  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
