45747951
  -OEChem-05132406252D

 47 49  0     1  0  0  0  0  0999 V2000
    2.0000   -5.4239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.0761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -3.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    5.4239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    2.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    3.4239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0878   -3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    2.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -3.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -5.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    6.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    5.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45747951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHwRQQAABLSjB2AwyAYLAAAqMAiFSEHDDAZAgCBRIiJkIBKgIIDKgkRGEIAhglgCoihcUgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-[1-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(5-bromo-2-thiophenyl)sulfonyl]-N-[1-(2-fluorophenyl)ethyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-bromothiophen-2-yl)sulfonyl-<I>N</I>-[1-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(5-bromothiophen-2-yl)sulfonyl-N-[1-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-bromanylthiophen-2-yl)sulfonyl-N-[1-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20BrFN2O3S2/c1-12(14-4-2-3-5-15(14)20)21-18(23)13-8-10-22(11-9-13)27(24,25)17-7-6-16(19)26-17/h2-7,12-13H,8-11H2,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MFJVHUMXFSYSIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
474.00828

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20BrFN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1F)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1F)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.00828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  19  3
17  20  8
18  22  8
18  23  8
20  21  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
3  17  8
3  24  8

$$$$