
 CHEMBL3913959

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.7697   -1.7387    3.8022 C   0  0  0  0  0
    1.7310   -2.6293    3.1236 C   0  0  0  0  0
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    2.9352   -3.2431    1.3920 C   0  0  0  0  0
    2.0397   -2.3151    1.8364 O   0  0  0  0  0
    3.4396   -3.1334   -0.0222 C   0  0  0  0  0
    2.6962   -2.0486   -0.8590 C   0  0  0  0  0
    2.9262   -0.5866   -0.4539 C   0  0  0  0  0
    2.4853    0.2683   -1.6341 C   0  0  0  0  0
    3.2013   -0.2792   -2.8536 C   0  0  0  0  0
    3.1622   -2.0785   -2.6463 S   0  0  0  0  0
    4.9081   -2.9584   -0.0845 N   0  0  0  0  0
    5.7665   -3.9336   -0.3022 C   0  0  0  0  0
    7.1224   -4.0624   -0.4964 C   0  0  0  0  0
    7.0113   -5.5368   -0.6398 C   0  0  0  0  0
    7.7085   -6.5126   -0.7822 O   0  0  0  0  0
    5.5549   -5.3992   -0.4250 C   0  0  0  0  0
    4.6633   -6.2013   -0.3175 O   0  0  0  0  0
    8.1650   -3.2595   -0.5243 N   0  0  0  0  0
    9.5028   -3.5181   -0.9119 C   0  0  0  0  0
   10.5445   -2.7839   -0.3048 C   0  0  0  0  0
   11.8991   -3.1193   -0.5095 C   0  0  0  0  0
   12.2122   -4.1173   -1.4383 C   0  0  0  0  0
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    9.8421   -4.5077   -1.8305 C   0  0  0  0  0
   13.8014   -4.6449   -1.8547 Cl  0  0  0  0  0
   13.1403   -2.2471    0.4062 S   0  0  0  0  0
   14.4344   -2.3844   -0.2222 O   0  0  0  0  0
   12.5907   -0.9215    0.6430 O   0  0  0  0  0
   13.1556   -3.0662    1.9058 N   0  0  0  0  0
   14.4950   -3.3787    2.4407 C   0  0  0  0  0
   12.2297   -2.5559    2.9408 C   0  0  0  0  0
   10.1217   -1.7317    0.4838 O   0  0  0  0  0
    0.2346   -2.2732    4.5928 H   0  0  0  0  0
    0.0296   -1.3513    3.0949 H   0  0  0  0  0
    1.2930   -0.8898    4.2523 H   0  0  0  0  0
    2.3714   -4.2308    4.4843 H   0  0  0  0  0
    3.8536   -5.0073    2.3263 H   0  0  0  0  0
    3.1785   -4.0903   -0.4961 H   0  0  0  0  0
    1.6184   -2.2562   -0.8303 H   0  0  0  0  0
    3.9770   -0.3791   -0.2250 H   0  0  0  0  0
    2.3463   -0.3179    0.4341 H   0  0  0  0  0
    1.3974    0.2041   -1.7646 H   0  0  0  0  0
    2.7313    1.3232   -1.4746 H   0  0  0  0  0
    2.7143    0.0227   -3.7846 H   0  0  0  0  0
    4.2446    0.0508   -2.8784 H   0  0  0  0  0
    5.2163   -2.0004    0.0483 H   0  0  0  0  0
    8.1111   -2.3267   -0.1068 H   0  0  0  0  0
   11.4062   -5.5472   -2.8549 H   0  0  0  0  0
    9.0780   -5.0618   -2.3683 H   0  0  0  0  0
   14.9912   -4.1133    1.8002 H   0  0  0  0  0
   14.4157   -3.8248    3.4381 H   0  0  0  0  0
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   12.5114   -1.5417    3.2420 H   0  0  0  0  0
   12.2603   -3.1928    3.8306 H   0  0  0  0  0
   10.8607   -1.0910    0.5959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
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  7 13  1  0  0  0
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  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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  9 43  1  0  0  0
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 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3913959

>  <PubChem CID>
71526159

>  <Formula>
C22H24ClN3O6S2

>  <Molecular Weight>
526.019000

>  <IUPAC Name>
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=C(C(=C(C=C4)Cl)S(=O)(=O)N(C)C)O

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=C(C(=C(C=C4)Cl)S(=O)(=O)N(C)C)O

>  <InChI Std. ID>
InChI=1S/C22H24ClN3O6S2/c1-11-6-9-14(32-11)16(15-5-4-10-33-15)25-18-17(20(28)21(18)29)24-13-8-7-12(23)22(19(13)27)34(30,31)26(2)3/h6-9,15-16,24-25,27H,4-5,10H2,1-3H3

>  <InChI Key>
HCGUUQDQSYMJAU-UHFFFAOYSA-N

