46926448
  -OEChem-04162416402D

 47 49  0     0  0  0  0  0  0999 V2000
    4.1756   -5.8569    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8569    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.5091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.0969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    5.4909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179    5.8569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    4.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -5.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    4.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    0.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    1.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    3.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    2.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -3.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    4.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    3.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 30  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46926448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBgGAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHwRQQAABrQDB2BQwAYLAAAqMAiFSEHDDAZAgCBRIiJkIBKgIIDKgkRGEIAhglgCoihcUgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4,5-dibromo-2-thienyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4,5-dibromo-2-thiophenyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4,5-dibromothiophen-2-yl)sulfonyl-<I>N</I>-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(4,5-dibromothiophen-2-yl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4,5-bis(bromanyl)thiophen-2-yl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(4,5-dibromo-2-thienyl)sulfonyl]-N-[4-(trifluoromethyl)benzyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17Br2F3N2O3S2/c19-14-9-15(29-16(14)20)30(27,28)25-7-5-12(6-8-25)17(26)24-10-11-1-3-13(4-2-11)18(21,22)23/h1-4,9,12H,5-8,10H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IWBQHKWXBIOBQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
589.89790

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17Br2F3N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
590.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)NCC2=CC=C(C=C2)C(F)(F)F)S(=O)(=O)C3=CC(=C(S3)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)NCC2=CC=C(C=C2)C(F)(F)F)S(=O)(=O)C3=CC(=C(S3)Br)Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
587.89994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
19  21  8
21  23  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
4  19  8
4  24  8

$$$$