null
  CDK     0224162159
null
 15 16  0  0  0  0  0  0  0  0999 V2000
    1.8883    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -1.3652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  4  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:94356

> <NAME>
2-(ethylamino)-2-thiophen-2-yl-1-cyclohexanone

> <STAR>
2

> <FORMULA>
C12H17NOS

> <MASS>
223.336

> <MONOISOTOPIC_MASS>
223.10309

> <CHARGE>
0

> <SMILES>
CCNC1(CCCCC1=O)C2=CC=CS2

> <INCHI>
InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3

> <INCHIKEY>
QAXBVGVYDCAVLV-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-5020

$$$$