56143295
  -OEChem-05062415182D

 59 61  0     1  0  0  0  0  0999 V2000
    2.0000    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  6 26  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 54  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 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56143295

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgYQQAAADQLF2CSyAYLAAAqIAiFSEHDCABAkDRAIiJkIBsgIIDKhlxGEIQhglgCoiYcYiACOBAAAgAAAAIAIAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(benzenesulfonyl)propyl]-4-chloro-3-[(3-methyl-1-piperidyl)sulfonyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(benzenesulfonyl)propyl]-4-chloro-3-[(3-methyl-1-piperidinyl)sulfonyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(benzenesulfonyl)propyl]-4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(benzenesulfonyl)propyl]-4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-3-(3-methylpiperidin-1-yl)sulfonyl-N-[3-(phenylsulfonyl)propyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-besylpropyl)-4-chloro-3-(3-methylpiperidino)sulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27ClN2O5S2/c1-17-7-5-13-25(16-17)32(29,30)21-15-18(10-11-20(21)23)22(26)24-12-6-14-31(27,28)19-8-3-2-4-9-19/h2-4,8-11,15,17H,5-7,12-14,16H2,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XNIIBHDQXVXHPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
498.1049920

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27ClN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
499.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCN(C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCCS(=O)(=O)C3=CC=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCN(C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCCS(=O)(=O)C3=CC=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.1049920

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$