56305676
  -OEChem-05052406292D

 51 53  0     0  0  0  0  0  0999 V2000
    2.0000    0.4047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0953    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   -4.0953    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
    8.0622   -3.0953    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
    4.5981   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    2.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    2.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    2.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    2.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    3.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    3.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    4.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    5.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    4.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    4.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    5.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -5.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -5.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  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 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 48  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56305676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAAAAAAAA0QAAABYAAAAABAAAAHgYQQAAADCrF2CSwAYLAAAqIAiFSEHDCABAkBRAIiJkIBsgIIDKhlxGEIQhglgCoiYcYiACOBAAAgAAAAIAIAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(azepan-1-ylsulfonyl)-4-chloro-N-tetrahydrothiopyran-4-yl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-azepanylsulfonyl)-4-chloro-N-(4-thianyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(azepan-1-ylsulfonyl)-4-chloro-<I>N</I>-(thian-4-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-(azepan-1-ylsulfonyl)-4-chloro-N-(thian-4-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(azepan-1-ylsulfonyl)-4-chloranyl-N-(thian-4-yl)benzamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25ClN2O3S2/c19-16-6-5-14(18(22)20-15-7-11-25-12-8-15)13-17(16)26(23,24)21-9-3-1-2-4-10-21/h5-6,13,15H,1-4,7-12H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
HAYIJOZPXNWFKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
416.0995127

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25ClN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
417.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3CCSCC3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3CCSCC3)Cl

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.0995127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
18  21  8
18  24  8
21  22  8
22  25  8
24  26  8
25  26  8

$$$$