123692
  -OEChem-05072406352D

 46 49  0     0  0  0  0  0  0999 V2000
    4.6783   -1.5319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -1.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498   -2.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    0.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294    0.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045   -0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -2.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045   -1.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    0.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    2.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231    1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589    2.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    2.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AABAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB8AAAHAQAAAAADIjBWAQwAcMAAAiEAiBCAACDAIAgCBBIiBgIBIgIICKgkRGEIAhggACoiAcQgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(benzothiophen-2-yl)cyclohexyl]piperidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine

> <PUBCHEM_IUPAC_NAME>
1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(benzothiophen-2-yl)cyclohexyl]piperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
RGSVXQJPSWZXOP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
299.17077098

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25NS

> <PUBCHEM_MOLECULAR_WEIGHT>
299.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
31.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.17077098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  17  8
11  15  8
15  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$