56143427
  -OEChem-05032418312D

 59 61  0     0  0  0  0  0  0999 V2000
    2.0000    2.4047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    5.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    5.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    4.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    4.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    4.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    4.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    6.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    5.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    5.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    6.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    7.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    6.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    6.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    7.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -6.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.2153    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  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 54  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 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 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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>
56143427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
808

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgYQQAAADALF2CSwAYLAAAqIAiFSEHDCABAkDRAIiJkIBsgIIDKhlxGEIQhglgCoiYcYiACOBAAAgAAAAIAIAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(azepan-1-ylsulfonyl)-N-[3-(benzenesulfonyl)propyl]-4-chloro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-azepanylsulfonyl)-N-[3-(benzenesulfonyl)propyl]-4-chlorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(azepan-1-ylsulfonyl)-<I>N</I>-[3-(benzenesulfonyl)propyl]-4-chlorobenzamide

> <PUBCHEM_IUPAC_NAME>
3-(azepan-1-ylsulfonyl)-N-[3-(benzenesulfonyl)propyl]-4-chlorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(azepan-1-ylsulfonyl)-4-chloranyl-N-[3-(phenylsulfonyl)propyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(azepan-1-ylsulfonyl)-N-(3-besylpropyl)-4-chloro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27ClN2O5S2/c23-20-12-11-18(17-21(20)32(29,30)25-14-6-1-2-7-15-25)22(26)24-13-8-16-31(27,28)19-9-4-3-5-10-19/h3-5,9-12,17H,1-2,6-8,13-16H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OPVVBBAQRCTQRR-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>
C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCCS(=O)(=O)C3=CC=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)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>
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
17  19  8
18  20  8
19  24  8
20  25  8
24  25  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$