56151596
  -OEChem-05082421392D

 41 43  0     0  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
    5.6859    3.4239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.4239    0.0000 F   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
    2.2218    2.4239    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
    3.0878   -3.0761    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
    3.9538    3.4239    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
    2.5878   -4.6149    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
    4.8198    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    5.4239    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
    4.4865   -3.4723    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
    2.5508    3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    5.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    6.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  8 16  2  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 19  1  0  0  0  0
 10 36  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 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56151596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHwRQQAABLQjB0AwwwYLAAAqMACVSUHDDAZAhChRIiBkIZKgIIDLgkZGEIAhglADoyhcUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-(2,3-difluorophenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(5-bromo-2-thiophenyl)sulfonyl]-N-(2,3-difluorophenyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-bromothiophen-2-yl)sulfonyl-<I>N</I>-(2,3-difluorophenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(5-bromothiophen-2-yl)sulfonyl-N-(2,3-difluorophenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,3-bis(fluoranyl)phenyl]-1-(5-bromanylthiophen-2-yl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-(2,3-difluorophenyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15BrF2N2O3S2/c17-13-4-5-14(25-13)26(23,24)21-8-6-10(7-9-21)16(22)20-12-3-1-2-11(18)15(12)19/h1-5,10H,6-9H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
PEABVZNBXZPQNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
463.96755

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15BrF2N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)NC2=C(C(=CC=C2)F)F)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)NC2=C(C(=CC=C2)F)F)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.96755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

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

$$$$