
 CHEMBL1934418

 66 68  0  0  0  0  0  0  0  0999 V2000
    4.9747    1.5674    5.8470 C   0  0  0  0  0
    5.9574    0.9064    4.9246 C   0  0  0  0  0
    7.1579    1.5419    4.5877 C   0  0  0  0  0
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    8.2745   -0.9713    0.5430 N   0  0  0  0  0
    9.1920   -1.5854   -0.3956 C   0  0  0  0  0
   10.2011   -0.9684   -1.1250 C   0  0  0  0  0
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    9.2285   -2.9151   -0.7531 N   0  0  0  0  0
    8.1358   -3.8869   -0.6504 C   0  0  0  0  0
    6.8797   -3.4149   -1.4123 C   0  0  0  0  0
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    7.2585   -5.1373   -3.5208 S   0  0  0  0  0
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   12.2738   -2.0449   -2.3187 C   0  0  0  0  0
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   11.2032    0.8047   -2.2795 O   0  0  0  0  0
    9.8569    1.3275   -0.5008 N   0  0  0  0  0
    9.9434    2.7801   -0.7397 C   0  0  0  0  0
    9.2189    3.1403   -2.0519 C   0  0  0  0  0
    9.4099    3.6071    0.4852 C   0  0  0  0  0
    7.9452    3.2591    0.8191 C   0  0  0  0  0
   10.2991    3.3414    1.7174 C   0  0  0  0  0
    9.4864    5.1253    0.2138 C   0  0  0  0  0
    5.3676    2.5120    6.2394 H   0  0  0  0  0
    4.7587    0.9171    6.7004 H   0  0  0  0  0
    4.0460    1.7850    5.3112 H   0  0  0  0  0
    7.4010    2.5177    5.0059 H   0  0  0  0  0
    9.0114    1.4122    3.5311 H   0  0  0  0  0
    6.3664   -1.9787    3.1367 H   0  0  0  0  0
    4.7634   -0.8805    4.6669 H   0  0  0  0  0
    8.1782    0.0293    0.3629 H   0  0  0  0  0
    7.8912   -3.9076    0.4197 H   0  0  0  0  0
    6.6103   -2.3958   -1.1131 H   0  0  0  0  0
    6.0268   -4.0416   -1.1187 H   0  0  0  0  0
    6.1215   -3.0451   -3.3942 H   0  0  0  0  0
    7.8637   -2.8183   -3.2664 H   0  0  0  0  0
    8.9517   -6.6192   -2.7239 H   0  0  0  0  0
    9.5792   -4.9998   -2.9476 H   0  0  0  0  0
    7.7320   -6.0079   -0.7030 H   0  0  0  0  0
    9.4317   -5.6318   -0.5178 H   0  0  0  0  0
   12.8065   -2.9918   -2.1796 H   0  0  0  0  0
   12.9164   -1.2540   -1.9150 H   0  0  0  0  0
   12.1388   -1.8779   -3.3900 H   0  0  0  0  0
    9.9634    1.0152    0.4616 H   0  0  0  0  0
   11.0084    3.0106   -0.8770 H   0  0  0  0  0
    8.1491    2.9161   -1.9975 H   0  0  0  0  0
    9.6142    2.5790   -2.9041 H   0  0  0  0  0
    9.3408    4.1980   -2.3022 H   0  0  0  0  0
    7.2632    3.5889    0.0277 H   0  0  0  0  0
    7.6238    3.7506    1.7444 H   0  0  0  0  0
    7.7992    2.1842    0.9534 H   0  0  0  0  0
   11.3349    3.6427    1.5255 H   0  0  0  0  0
   10.3171    2.2888    1.9965 H   0  0  0  0  0
    9.9451    3.9001    2.5910 H   0  0  0  0  0
   10.4952    5.4199   -0.0949 H   0  0  0  0  0
    9.2348    5.6972    1.1153 H   0  0  0  0  0
    8.7844    5.4418   -0.5641 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 16  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
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 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1934418

>  <PubChem CID>
57396149

>  <Formula>
C23H34N4O3S2

>  <Molecular Weight>
478.670000

>  <IUPAC Name>
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(thian-4-yl)pyrazole-4-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NN2C3CCSCC3)C)C(=O)NC(C)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NN2C3CCSCC3)C)C(=O)N[C@@H](C)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C23H34N4O3S2/c1-15-7-9-19(10-8-15)32(29,30)26-21-20(22(28)24-17(3)23(4,5)6)16(2)25-27(21)18-11-13-31-14-12-18/h7-10,17-18,26H,11-14H2,1-6H3,(H,24,28)/t17-/m0/s1

>  <InChI Key>
CMBDQWHWALXRNJ-KRWDZBQOSA-N

