60159408
  -OEChem-04262423482D

 49 51  0     1  0  0  0  0  0999 V2000
    6.9744   -5.4239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -3.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0761    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608   -3.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -5.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  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
  6 16  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  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 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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  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 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  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 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgYQQAAADQ7B0CYyx4LABAqMACVSUHDDCZAhLxBIiBkObogMJzrl85uEMChn1B3o6AeYcQ8MAAAACgAAAAAAAAAUAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-chloro-2-thienyl)sulfonyl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(5-chloro-2-thiophenyl)sulfonyl]-N-(3,5-dimethoxyphenyl)-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-chlorothiophen-2-yl)sulfonyl-<I>N</I>-(3,5-dimethoxyphenyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-chloranylthiophen-2-yl)sulfonyl-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-chloro-2-thienyl)sulfonyl]-N-(3,5-dimethoxyphenyl)nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21ClN2O5S2/c1-25-14-8-13(9-15(10-14)26-2)20-18(22)12-4-3-7-21(11-12)28(23,24)17-6-5-16(19)27-17/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BXUNPQPBMJNUOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
444.0580418

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21ClN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.0580418

> <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>
11  16  3
17  18  8
18  20  8
19  22  8
19  23  8
20  21  8
22  25  8
23  24  8
24  26  8
25  26  8
3  17  8
3  21  8

$$$$