51529127
  -OEChem-04262415242D

 43 44  0     1  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
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    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
    4.5981    1.0000    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
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51529127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAQQAAAADCjBGAQzAIPAAACEAiBCAAACAAAgAAkIiIAIAIiIICKAkRGEIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-ethyl-N-(2-phenylethyl)piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-ethyl-N-(2-phenylethyl)-1-piperidinecarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-ethyl-<I>N</I>-(2-phenylethyl)piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-ethyl-N-(2-phenylethyl)piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-ethyl-N-(2-phenylethyl)piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-ethyl-N-phenethyl-piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N2S/c1-2-15-10-6-7-13-18(15)16(19)17-12-11-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,17,19)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCWSHSIPGQCOFH-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
276.16601995

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CCCCN1C(=S)NCCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1CCCCN1C(=S)NCCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
47.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.16601995

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
4  9  6

$$$$