45748817
  -OEChem-05142407422D

 47 49  0     1  0  0  0  0  0999 V2000
    2.0000   -5.9239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.9239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    4.9239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.9239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0878   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -3.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -5.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 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 17  1  0  0  0  0
 10 38  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 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45748817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHwRQQAABLSjB2AwyAYLAAAqMAiFSEHDDAZAgCBRIiJkIBKgIIDKgkRGEIAhglgCoihcUgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-[1-(3,4-difluorophenyl)ethyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19BrF2N2O3S2/c1-11(13-2-3-14(20)15(21)10-13)22-18(24)12-6-8-23(9-7-12)28(25,26)17-5-4-16(19)27-17/h2-5,10-12H,6-9H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
CGXKQMQLQXEZQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
491.99885

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19BrF2N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
493.4

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

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

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.99885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
17  20  3
18  21  8
19  22  8
19  23  8
21  24  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
3  18  8
3  25  8

$$$$