12444278
  -OEChem-04262412552D

 12 12  0     0  0  0  0  0  0999 V2000
    3.1235   -1.0953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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>
12444278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
124

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAHAQAAAAACADFQASAAAIAAAigADBnRAAAAAAAAgAIAAAQABAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-thiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-thiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-thiazepine

> <PUBCHEM_IUPAC_NAME>
1,4-thiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-thiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-thiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5NS/c1-2-6-3-5-7-4-1/h1-5H

> <PUBCHEM_IUPAC_INCHIKEY>
QPPOMEOQNLTFRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
111.01427034

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5NS

> <PUBCHEM_MOLECULAR_WEIGHT>
111.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC=CN=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC=CN=C1

> <PUBCHEM_CACTVS_TPSA>
37.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.01427034

> <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

$$$$