
 CHEMBL1916087

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.1350   -4.5871   -2.2092 C   0  0  0  0  0
    2.3464   -3.9640   -1.5761 C   0  0  0  0  0
    2.5977   -4.1223   -0.2069 C   0  0  0  0  0
    3.7152   -3.5279    0.3821 C   0  0  0  0  0
    4.5780   -2.7575   -0.4019 C   0  0  0  0  0
    4.3235   -2.5642   -1.7649 C   0  0  0  0  0
    3.2111   -3.1750   -2.3475 C   0  0  0  0  0
    6.0128   -2.0021    0.3433 S   0  0  0  0  0
    5.8444   -0.5729    0.1679 O   0  0  0  0  0
    6.1496   -2.5593    1.6721 O   0  0  0  0  0
    7.2300   -2.5362   -0.6286 N   0  0  0  0  0
    8.5487   -2.2439   -0.2692 C   0  0  0  0  0
    9.2645   -1.2497   -0.9174 C   0  0  0  0  0
   10.4476   -1.1420   -0.1729 C   0  0  0  0  0
   10.5047   -2.0112    0.8336 N   0  0  0  0  0
    9.3790   -2.7750    0.7148 N   0  0  0  0  0
    9.2775   -3.9924    1.4504 C   0  0  0  0  0
    8.2502   -4.9164    1.2256 C   0  0  0  0  0
    8.2247   -6.1239    1.9334 C   0  0  0  0  0
    9.2285   -6.4271    2.8514 C   0  0  0  0  0
   10.2608   -5.5214    3.0729 C   0  0  0  0  0
   10.2851   -4.3091    2.3802 C   0  0  0  0  0
    8.7647   -0.5136   -2.0589 C   0  0  0  0  0
    7.7357   -0.8826   -2.6196 O   0  0  0  0  0
    9.4852    0.5872   -2.4310 N   0  0  0  0  0
    9.0191    1.4629   -3.4830 C   0  0  0  0  0
   10.0365    2.5412   -3.7519 C   0  0  0  0  0
   11.1239    2.3467   -4.6280 C   0  0  0  0  0
   12.0643    3.3777   -4.7955 C   0  0  0  0  0
   11.9526    4.5846   -4.0949 C   0  0  0  0  0
   10.8754    4.7672   -3.2257 C   0  0  0  0  0
    9.9310    3.7556   -3.0524 C   0  0  0  0  0
   12.9579    5.6825   -4.2828 C   0  0  0  0  0
   11.2957    1.0706   -5.4071 C   0  0  0  0  0
    0.6783   -5.3319   -1.5491 H   0  0  0  0  0
    1.4103   -5.0967   -3.1383 H   0  0  0  0  0
    0.3884   -3.8173   -2.4285 H   0  0  0  0  0
    1.9187   -4.7083    0.4110 H   0  0  0  0  0
    3.8874   -3.6632    1.4484 H   0  0  0  0  0
    4.9552   -1.9296   -2.3822 H   0  0  0  0  0
    3.0087   -3.0247   -3.4073 H   0  0  0  0  0
    7.0273   -2.3300   -1.6041 H   0  0  0  0  0
   11.2800   -0.4608   -0.3054 H   0  0  0  0  0
    7.4609   -4.7521    0.5029 H   0  0  0  0  0
    7.4225   -6.8386    1.7627 H   0  0  0  0  0
    9.2099   -7.3712    3.3905 H   0  0  0  0  0
   11.0521   -5.7583    3.7803 H   0  0  0  0  0
   11.1127   -3.6270    2.5722 H   0  0  0  0  0
   10.2647    0.9165   -1.8776 H   0  0  0  0  0
    8.0639    1.8990   -3.1652 H   0  0  0  0  0
    8.8029    0.8717   -4.3795 H   0  0  0  0  0
   12.8987    3.2379   -5.4816 H   0  0  0  0  0
   10.7661    5.7010   -2.6779 H   0  0  0  0  0
    9.1053    3.9248   -2.3633 H   0  0  0  0  0
   13.7998    5.3545   -4.9014 H   0  0  0  0  0
   13.3611    5.9959   -3.3143 H   0  0  0  0  0
   12.4892    6.5415   -4.7732 H   0  0  0  0  0
   12.2364    1.0647   -5.9679 H   0  0  0  0  0
   10.4794    0.9555   -6.1271 H   0  0  0  0  0
   11.3150    0.2084   -4.7334 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  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  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 42  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 23 25  1  0  0  0
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 25 26  1  0  0  0
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 26 27  1  0  0  0
 26 50  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916087

>  <PubChem CID>
57399797

>  <Formula>
C26H26N4O3S

>  <Molecular Weight>
474.579000

>  <IUPAC Name>
N-[(2,4-dimethylphenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=NN2C3=CC=CC=C3)C(=O)NCC4=C(C=C(C=C4)C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=NN2C3=CC=CC=C3)C(=O)NCC4=C(C=C(C=C4)C)C

>  <InChI Std. ID>
InChI=1S/C26H26N4O3S/c1-18-10-13-23(14-11-18)34(32,33)29-25-24(17-28-30(25)22-7-5-4-6-8-22)26(31)27-16-21-12-9-19(2)15-20(21)3/h4-15,17,29H,16H2,1-3H3,(H,27,31)

>  <InChI Key>
DJFADAJUGGIVQF-UHFFFAOYSA-N

