4230540
  -OEChem-05221306452D

 53 56  0     1  0  0  0  0  0999 V2000
    2.0000   -5.5604    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -7.3874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    2.8874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -3.2003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -1.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    3.8874    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6646   -1.6126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   -3.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6646    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3967    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2627    5.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5306   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    6.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    6.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967    7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -4.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1646   -4.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -5.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -6.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -6.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087    3.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073    4.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    4.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    4.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    3.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9336    1.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9336    0.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    5.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    5.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    7.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5290   -4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -4.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -5.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -7.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
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  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  7 22  2  0  0  0  0
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  8 14  1  0  0  0  0
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  9 49  1  0  0  0  0
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 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 31  1  0  0  0  0
 29 50  1  0  0  0  0
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 31 33  2  0  0  0  0
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 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4230540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
783

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABmAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgYQQAAADArF3iSzkZLIEAqsAyVydHDC8LllDzkJin04JtiIILKhnxGEIQhogQIIiacYiICOFAAAIAAAAAQoAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[benzyl(methyl)sulfamoyl]-N-[4-(3,4-dichlorophenyl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(3,4-dichlorophenyl)-2-thiazolyl]-4-[methyl-(phenylmethyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-[benzyl(methyl)sulfamoyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[methyl-(phenylmethyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[benzyl(methyl)sulfamoyl]-N-[4-(3,4-dichlorophenyl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19Cl2N3O3S2/c1-29(14-16-5-3-2-4-6-16)34(31,32)19-10-7-17(8-11-19)23(30)28-24-27-22(15-33-24)18-9-12-20(25)21(26)13-18/h2-13,15H,14H2,1H3,(H,27,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
YBTCQCNUGGGCNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
531.024489

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19Cl2N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
532.46196

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.024489

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  26  8
10  27  8
12  15  8
12  16  8
13  20  8
13  21  8
15  18  8
16  19  8
17  18  8
17  19  8
20  23  8
21  24  8
23  25  8
24  25  8
27  29  8
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8
4  26  8
4  29  8

$$$$