39733771
  -OEChem-06192423192D

 24 24  0     0  0  0  0  0  0999 V2000
    3.7320   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  3  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39733771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAQAQAAACADFQASAAAIAAAIQBAAAAHBAAAAAAAAAAAAIAAAAAAIAgAAEAAAAAACAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-piperidylsulfonyl)acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-piperidinylsulfonyl)acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-piperidin-1-ylsulfonylacetonitrile

> <PUBCHEM_IUPAC_NAME>
2-piperidin-1-ylsulfonylacetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-piperidin-1-ylsulfonylethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-piperidinosulfonylacetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N2O2S/c8-4-7-12(10,11)9-5-2-1-3-6-9/h1-3,5-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
KEGXIDKBFLBUHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
188.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
188.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$
