51529106
  -OEChem-04252423292D

 43 44  0     1  0  0  0  0  0999 V2000
    5.4641    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
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  2  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    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
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    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
    3.7320   -0.5000    0.0000 C   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
    2.8660   -2.0000    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
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  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
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1200    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
    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
    3.1215    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3923    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
    2.2554   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  1  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  6  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 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>
51529106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAQQAAAADQDBGAQzAIPAAACEAiBCAAACAAAgAAkIiIAIAIiIICKAkRGEIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R)-3,5-dimethyl-N-(2-phenylethyl)piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,5R)-3,5-dimethyl-N-(2-phenylethyl)-1-piperidinecarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,5<I>R</I>)-3,5-dimethyl-<I>N</I>-(2-phenylethyl)piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_NAME>
(3R,5R)-3,5-dimethyl-N-(2-phenylethyl)piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5R)-3,5-dimethyl-N-(2-phenylethyl)piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R)-3,5-dimethyl-N-phenethyl-piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N2S/c1-13-10-14(2)12-18(11-13)16(19)17-9-8-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,17,19)/t13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AJHDLBQDICUMRW-ZIAGYGMSSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
276.16601995

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CN(C1)C(=S)NCCC2=CC=CC=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H](CN(C1)C(=S)NCCC2=CC=CC=C2)C

> <PUBCHEM_CACTVS_TPSA>
47.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.16601995

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  5
5  10  6

$$$$