55300606
  -OEChem-04262411492D

 14 14  0     0  0  0  0  0  0999 V2000
    4.5691   -0.2414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55300606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAQQAAAAAADBAAQDAAPAAAKEAAAGQEAAAAAAAgkIAIAIAACAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2-sulfinyl-1H-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-sulfinyl-1H-imidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-sulfinyl-1<I>H</I>-imidazole

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-sulfinyl-1H-imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-sulfinyl-1H-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2-sulfinyl-4-imidazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,5H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XDDZSHOHIYJKPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
130.02008399

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
130.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=CNC1=S=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=CNC1=S=O

> <PUBCHEM_CACTVS_TPSA>
33.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.02008399

> <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>
3  5  8
3  6  8
4  5  8
4  7  8
6  7  8

$$$$