14337
  -OEChem-05052419102D

 35 35  0     0  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    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
    2.0000   -1.5000    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
    2.0000   -2.5000    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
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    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
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
178

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgQAAAAACCjFQASCAAMAAAgIAAAAEAAAAABAABAAAAAIAAAAAAIAgAAEAAAABgCAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-ethyl N-cyclohexyl-N-ethyl-carbamothioate

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-N-ethylcarbamothioic acid S-ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-ethyl <I>N</I>-cyclohexyl-<I>N</I>-ethylcarbamothioate

> <PUBCHEM_IUPAC_NAME>
S-ethyl N-cyclohexyl-N-ethylcarbamothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-ethyl N-cyclohexyl-N-ethyl-carbamothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-N-ethyl-thiocarbamic acid S-ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFCAFRGABIXSDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
215.13438547

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
215.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C1CCCCC1)C(=O)SCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C1CCCCC1)C(=O)SCC

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.13438547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$