
 CHEMBL1644005

 66 69  0  0  0  0  0  0  0  0999 V2000
    5.1582   -0.7687    5.9346 C   0  0  0  0  0
    4.9217   -0.3857    4.5032 C   0  0  0  0  0
    4.4917    0.8918    4.1654 C   0  0  0  0  0
    4.3144    1.2796    2.8262 C   0  0  0  0  0
    4.6604    0.3433    1.8150 C   0  0  0  0  0
    5.0923   -0.9549    2.1072 C   0  0  0  0  0
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    4.6187    0.6034    0.1173 S   0  0  0  0  0
    5.4069   -1.2368   -1.6611 C   0  0  0  0  0
    4.4466   -1.2314   -2.4349 O   0  0  0  0  0
    6.7033   -1.4609   -2.1479 N   0  0  0  0  0
    7.8763   -1.7269   -1.3306 C   0  0  0  0  0
    6.8602   -1.6841   -3.5754 C   0  0  0  0  0
    5.8174   -3.1327    0.8482 C   0  0  0  0  0
    6.8125   -3.5872    1.7240 C   0  0  0  0  0
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    5.6857   -5.3853   -0.0651 C   0  0  0  0  0
    5.2673   -4.0471   -0.0579 C   0  0  0  0  0
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    7.1565   -7.9284    2.2533 C   0  0  0  0  0
    7.2901   -9.3733    2.1977 N   0  0  0  0  0
    8.3227  -10.0461    2.7836 C   0  0  0  0  0
    9.3038   -9.5196    3.2716 O   0  0  0  0  0
    8.1279  -11.4137    2.7426 N   0  0  0  0  0
    9.1448  -12.5467    3.4036 S   0  0  0  0  0
    9.2903  -12.2530    4.8139 O   0  0  0  0  0
    8.6357  -13.8359    2.9834 O   0  0  0  0  0
   10.7011  -12.3108    2.6012 C   0  0  0  0  0
   11.8335  -12.0998    3.4032 C   0  0  0  0  0
   13.0913  -11.9580    2.8170 C   0  0  0  0  0
   13.2232  -12.0246    1.4326 C   0  0  0  0  0
   12.0969  -12.2308    0.6336 C   0  0  0  0  0
   10.8298  -12.3777    1.2120 C   0  0  0  0  0
    9.5070  -12.6226    0.1278 Cl  0  0  0  0  0
    3.8042    2.6631    2.5230 C   0  0  0  0  0
    4.7869   -0.0024    6.6231 H   0  0  0  0  0
    6.2323   -0.8896    6.1120 H   0  0  0  0  0
    4.6471   -1.7069    6.1712 H   0  0  0  0  0
    4.2804    1.6096    4.9573 H   0  0  0  0  0
    5.4775   -2.3181    3.7599 H   0  0  0  0  0
    7.7677   -1.3697   -0.3074 H   0  0  0  0  0
    8.7419   -1.2240   -1.7710 H   0  0  0  0  0
    8.0545   -2.8069   -1.3272 H   0  0  0  0  0
    6.0792   -1.1750   -4.1479 H   0  0  0  0  0
    6.8081   -2.7582   -3.7729 H   0  0  0  0  0
    7.8289   -1.2942   -3.9021 H   0  0  0  0  0
    7.2966   -2.9016    2.4157 H   0  0  0  0  0
    7.9765   -5.2319    2.4455 H   0  0  0  0  0
    5.2458   -6.0637   -0.7947 H   0  0  0  0  0
    4.5014   -3.7394   -0.7673 H   0  0  0  0  0
    7.9987   -7.4079    0.3241 H   0  0  0  0  0
    6.3086   -7.8855    0.2786 H   0  0  0  0  0
    6.2482   -7.7260    2.8336 H   0  0  0  0  0
    7.9998   -7.4999    2.8036 H   0  0  0  0  0
    6.4809   -9.9051    1.9203 H   0  0  0  0  0
    7.3908  -11.8288    2.1903 H   0  0  0  0  0
   11.7458  -12.0490    4.4875 H   0  0  0  0  0
   13.9669  -11.7983    3.4424 H   0  0  0  0  0
   14.2034  -11.9163    0.9739 H   0  0  0  0  0
   12.2169  -12.2797   -0.4467 H   0  0  0  0  0
    3.4636    3.1741    3.4299 H   0  0  0  0  0
    2.9494    2.6117    1.8406 H   0  0  0  0  0
    4.5953    3.2668    2.0684 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
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 16 17  2  0  0  0
 16 21  1  0  0  0
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 22 23  1  0  0  0
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 22 55  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 58  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 37  1  0  0  0
 38 64  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1644005

>  <PubChem CID>
53323177

>  <Formula>
C28H28ClN3O4S2

>  <Molecular Weight>
570.119000

>  <IUPAC Name>
3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)C(=C(S2)C(=O)N(C)C)C3=CC=C(C=C3)CCNC(=O)NS(=O)(=O)C4=CC=CC=C4Cl)C

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)C(=C(S2)C(=O)N(C)C)C3=CC=C(C=C3)CCNC(=O)NS(=O)(=O)C4=CC=CC=C4Cl)C

>  <InChI Std. ID>
InChI=1S/C28H28ClN3O4S2/c1-17-15-18(2)25-21(16-17)24(26(37-25)27(33)32(3)4)20-11-9-19(10-12-20)13-14-30-28(34)31-38(35,36)23-8-6-5-7-22(23)29/h5-12,15-16H,13-14H2,1-4H3,(H2,30,31,34)

>  <InChI Key>
BQLWDKQVDJDCRB-UHFFFAOYSA-N

