60622156
  -OEChem-05112415062D

 47 49  0     1  0  0  0  0  0999 V2000
    6.1084   -4.6739    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -2.9139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3261    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -2.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -2.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606   -4.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60622156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgRAQAABLQjB2AQywYMAAAqMAiVSUHDDAZAhChRIiBkIZKgIIDrg0ZGEIAhghgDoyhcYgQAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-methyl-N-(p-tolyl)piperidine-3-carboxamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-bromanylthiophen-2-yl)sulfonyl-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-bromo-2-thienyl)sulfonyl]-N-methyl-N-(p-tolyl)nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21BrN2O3S2/c1-13-5-7-15(8-6-13)20(2)18(22)14-4-3-11-21(12-14)26(23,24)17-10-9-16(19)25-17/h5-10,14H,3-4,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PVVKPYARPWDPPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
456.01770

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21BrN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N(C)C(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N(C)C(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Br

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.01770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  18  8
16  19  8
16  20  8
18  21  8
19  23  8
20  24  8
21  22  8
23  25  8
24  25  8
3  15  8
3  22  8
9  14  3

$$$$