7363
  -OEChem-05122405512D

 13 13  0     0  0  0  0  0  0999 V2000
    4.7770   -1.0233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
56

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKwBIAABESIAKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-furylmethanethiol

> <PUBCHEM_IUPAC_CAS_NAME>
2-furanylmethanethiol

> <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-ylmethanethiol

> <PUBCHEM_IUPAC_NAME>
furan-2-ylmethanethiol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-ylmethanethiol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-furylmethanethiol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZFFTZDQKIXPDAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
114.01393598

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
114.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)CS

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)CS

> <PUBCHEM_CACTVS_TPSA>
14.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.01393598

> <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

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

$$$$