3041503
  -OEChem-05092402282D

 41 43  0     1  0  0  0  0  0999 V2000
    5.4193   -2.8933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.8933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1808   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    1.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    1.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    3.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    2.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    2.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    3.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    3.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    3.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572   -0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140   -2.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3041503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AABgAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAAAB4AAAHAQAAAAADCjFUASyAYMAAAiEAiBCAACDAIAgCBBIiBgIAIgIICKgkRCEIAAggACoiAcQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-methyl-3,3-bis(2-thienyl)allyl]piperidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine

> <PUBCHEM_IUPAC_NAME>
1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-methyl-3,3-bis(2-thienyl)allyl]piperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FQRWJLVMJCKSME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
303.11154202

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NS2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=C(C1=CC=CS1)C2=CC=CS2)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C=C(C1=CC=CS1)C2=CC=CS2)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
59.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.11154202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
1  19  8
13  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  20  8
2  14  8
2  20  8
9  10  3

$$$$