50904126
  -OEChem-05072412352D

 57 61  0     0  0  0  0  0  0999 V2000
    6.7512    0.7215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807   -0.7730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -0.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153    3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    0.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0813    2.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9474    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6794    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5454    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5454    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6794    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0753    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    2.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    0.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    1.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    3.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847    3.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847    0.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    0.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    2.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    2.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0813    1.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3459    3.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5488    3.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    1.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6794    3.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2765    0.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6794    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -1.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -2.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5361    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5361    2.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -4.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -4.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 32  1  0  0  0  0
  6 16  2  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  8 27  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  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 15  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 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 33  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50904126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
817

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBgAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEgB0AAAHwQQQAAADQTB2A8wD4LABAqMAiFSEHDDCZAgKBBIiJkOjIgdJjKksRukMCpk1hGuqAe00JIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(3-fluorophenyl)-2-thienyl]sulfonyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(3-fluorophenyl)-2-thiophenyl]sulfonyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-1-[5-(3-fluorophenyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(3-fluorophenyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(3-fluorophenyl)thiophen-2-yl]sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(3-fluorophenyl)-2-thienyl]sulfonyl]-N-piperonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23FN2O5S2/c25-19-3-1-2-18(13-19)22-6-7-23(33-22)34(29,30)27-10-8-17(9-11-27)24(28)26-14-16-4-5-20-21(12-16)32-15-31-20/h1-7,12-13,17H,8-11,14-15H2,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VNFSNZHMUJCIJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
502.10324235

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23FN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
502.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(S4)C5=CC(=CC=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(S4)C5=CC(=CC=C5)F

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.10324235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
17  19  8
19  22  8
2  17  8
2  21  8
20  23  8
20  25  8
21  22  8
23  26  8
24  29  8
24  30  8
25  28  8
26  27  8
27  28  8
29  32  8
30  33  8
32  34  8
33  34  8

$$$$