24892008
  -OEChem-05052417002D

 68 70  0     1  0  0  0  0  0999 V2000
    6.7094    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    4.7675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.8288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    3.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    3.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    5.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    4.7675    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7988    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    6.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    7.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    6.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    8.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    3.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    5.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    5.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    5.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    3.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    5.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    9.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988    3.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    7.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    6.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    6.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    6.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    7.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    8.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162    3.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065    3.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    6.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    3.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    6.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    3.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3358    5.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1088    6.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    5.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    9.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088   10.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   10.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    9.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    9.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    8.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9888    5.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9888    2.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6088    5.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6088    2.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4188    3.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 68  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 32  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 19  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 32  2  0  0  0  0
 30 34  1  0  0  0  0
 30 60  1  0  0  0  0
 31 35  2  0  0  0  0
 31 61  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 62  1  0  0  0  0
 34 38  2  0  0  0  0
 34 63  1  0  0  0  0
 35 38  1  0  0  0  0
 35 64  1  0  0  0  0
 36 37  2  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBkAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQAQAAADAjB3gwz0bMIEAqsAyVydHDD8LllCDhJmD0oRNiIILLg3ZGEIQhohwLIyacYiACOEAAAAAAAAQAgAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29FN4O3S2.ClH/c1-30(2)17-8-18-32(27-29-25-23(28)11-7-12-24(25)36-27)26(33)21-13-15-22(16-14-21)37(34,35)31(3)19-20-9-5-4-6-10-20;/h4-7,9-16H,8,17-19H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
JEBRTAHIIPWQQK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
576.1431890

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30ClFN4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
577.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN(C1=NC2=C(C=CC=C2S1)F)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)CC4=CC=CC=C4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN(C1=NC2=C(C=CC=C2S1)F)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)CC4=CC=CC=C4.Cl

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.1431890

> <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>
11  19  8
11  29  8
15  20  8
15  21  8
17  22  8
17  23  8
20  22  8
21  23  8
24  30  8
24  31  8
28  29  8
28  33  8
29  32  8
3  19  8
3  28  8
30  34  8
31  35  8
32  36  8
33  37  8
34  38  8
35  38  8
36  37  8

$$$$