24892061
  -OEChem-05092414082D

 77 79  0     1  0  0  0  0  0999 V2000
    6.7529    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    5.7072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    7.3779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    4.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    6.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    4.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309    5.7072    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5309    6.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   10.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5309    4.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309    3.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309    4.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5309    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0309    3.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5309    6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    5.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    4.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    4.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0309    5.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    5.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    7.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    9.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   10.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   10.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109    4.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559    4.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559    3.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1135    5.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4232    5.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9483    2.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6385    2.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5058    3.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5058    4.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4232    2.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1135    2.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0678    6.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8409    7.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939    6.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    7.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    4.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209    7.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209    4.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058    7.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058    7.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    8.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    7.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058    8.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058    9.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678   10.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   11.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939   11.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   10.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   10.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    9.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    8.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    8.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 77  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 28  1  0  0  0  0
  3 29  1  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 27  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  2  0  0  0  0
 20 54  1  0  0  0  0
 21 23  2  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  2  0  0  0  0
 31 63  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 36  2  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
835

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABkAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAQAAADCjB3gQz0bMIEAqsAyVydHDD8LllCjhJmD04ZNiIILLg3ZGEIQhohwLIyacYiICOGAAAgAAAAQAwAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[cyclohexyl(methyl)sulfamoyl]-<I>N</I>-[3-(dimethylamino)propyl]-<I>N</I>-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38N4O3S2.ClH/c1-5-21-12-17-25-26(20-21)36-28(29-25)32(19-9-18-30(2)3)27(33)22-13-15-24(16-14-22)37(34,35)31(4)23-10-7-6-8-11-23;/h12-17,20,23H,5-11,18-19H2,1-4H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
FIZWSDFJSFVALJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
578.2152112

> <PUBCHEM_MOLECULAR_FORMULA>
C28H39ClN4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
579.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4.Cl

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
578.2152112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  28  8
10  30  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
29  30  8
29  31  8
3  28  8
3  29  8
30  35  8
31  32  8
32  36  8
35  36  8

$$$$