50984751
  -OEChem-06192423212D

 44 46  0     0  0  0  0  0  0999 V2000
    2.9945   -3.4887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -2.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -2.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255   -0.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -2.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0255    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021    0.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036    1.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    1.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    0.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036   -1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   -0.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -0.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    1.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    2.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6455    2.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    4.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    4.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -3.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -4.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -2.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -2.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -4.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 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
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50984751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQAAAAADgTF2ASyBIMABEiYBqFSEAKCCAAkIBAIiAHODMgOpjKktT+HOSjkxhGYqY+Yn8JvgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]-4-phenyl-piperidine-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-[(methylthio)methyl]-2-furanyl]-oxomethyl]-4-phenyl-4-piperidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(methylsulfanylmethyl)furan-2-yl]carbonyl-4-phenyl-piperidine-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-[(methylthio)methyl]-2-furoyl]-4-phenyl-isonipecotonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O2S/c1-24-13-16-7-8-17(23-16)18(22)21-11-9-19(14-20,10-12-21)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BMTHDZNCFRCGOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
340.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC1=CC=C(O1)C(=O)N2CCC(CC2)(C#N)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC1=CC=C(O1)C(=O)N2CCC(CC2)(C#N)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  14  8
11  15  8
14  17  8
15  18  8
16  20  8
17  19  8
18  19  8
20  22  8
21  22  8
3  16  8
3  21  8

$$$$
