
 CHEMBL1934414

 65 67  0  0  0  0  0  0  0  0999 V2000
    2.2356    1.7554    2.2212 C   0  0  0  0  0
    3.3739    1.1617    1.4413 C   0  0  0  0  0
    3.2008   -0.0196    0.7077 C   0  0  0  0  0
    4.2552   -0.5540   -0.0395 C   0  0  0  0  0
    5.4926    0.0943   -0.0511 C   0  0  0  0  0
    5.6874    1.2602    0.6973 C   0  0  0  0  0
    4.6308    1.7827    1.4499 C   0  0  0  0  0
    6.8099   -0.5093   -1.0931 S   0  0  0  0  0
    6.3505   -1.7292   -1.7304 O   0  0  0  0  0
    7.2864    0.6116   -1.8712 O   0  0  0  0  0
    8.0085   -0.8946    0.0685 N   0  0  0  0  0
    9.1707   -1.5821   -0.4619 C   0  0  0  0  0
   10.3759   -0.9638   -0.7629 C   0  0  0  0  0
   11.2941   -2.0412   -0.9000 C   0  0  0  0  0
   10.6800   -3.2251   -0.8537 N   0  0  0  0  0
    9.3736   -2.9266   -0.6701 N   0  0  0  0  0
    8.4145   -4.0096   -0.6692 C   0  0  0  0  0
    8.6946   -5.0981   -1.7147 C   0  0  0  0  0
    7.8101   -6.2417   -1.2550 C   0  0  0  0  0
    7.9252   -6.2137    0.2656 C   0  0  0  0  0
    8.3258   -4.7843    0.6481 C   0  0  0  0  0
   12.7737   -2.0087   -1.0395 C   0  0  0  0  0
   10.6069    0.4693   -0.8617 C   0  0  0  0  0
    9.9477    1.2689   -0.2073 O   0  0  0  0  0
   11.5693    0.7997   -1.7930 N   0  0  0  0  0
   11.9095    2.1611   -2.2255 C   0  0  0  0  0
   12.3619    3.0040   -1.0247 C   0  0  0  0  0
   12.9759    2.1268   -3.3916 C   0  0  0  0  0
   13.3679    3.5526   -3.8359 C   0  0  0  0  0
   14.2642    1.3891   -2.9702 C   0  0  0  0  0
   12.3939    1.4167   -4.6370 C   0  0  0  0  0
    1.2755    1.3266    1.9133 H   0  0  0  0  0
    2.1775    2.8354    2.0473 H   0  0  0  0  0
    2.3701    1.5706    3.2909 H   0  0  0  0  0
    2.2347   -0.5213    0.6964 H   0  0  0  0  0
    4.0919   -1.4570   -0.6234 H   0  0  0  0  0
    6.6422    1.7809    0.6847 H   0  0  0  0  0
    4.7850    2.6935    2.0267 H   0  0  0  0  0
    8.3294    0.0266    0.4072 H   0  0  0  0  0
    7.4314   -3.5881   -0.8788 H   0  0  0  0  0
    9.7423   -5.4241   -1.7023 H   0  0  0  0  0
    8.4602   -4.7693   -2.7322 H   0  0  0  0  0
    6.7729   -6.0587   -1.5592 H   0  0  0  0  0
    8.1206   -7.2027   -1.6767 H   0  0  0  0  0
    6.9836   -6.5136    0.7368 H   0  0  0  0  0
    8.6978   -6.9151    0.6005 H   0  0  0  0  0
    7.5848   -4.3312    1.3160 H   0  0  0  0  0
    9.2807   -4.7952    1.1861 H   0  0  0  0  0
   13.2374   -2.7620   -0.3939 H   0  0  0  0  0
   13.1889   -1.0405   -0.7449 H   0  0  0  0  0
   13.0650   -2.2130   -2.0743 H   0  0  0  0  0
   11.8038    0.0576   -2.4365 H   0  0  0  0  0
   10.9815    2.6018   -2.6131 H   0  0  0  0  0
   13.2156    2.5487   -0.5133 H   0  0  0  0  0
   11.5618    3.1037   -0.2851 H   0  0  0  0  0
   12.6297    4.0223   -1.3165 H   0  0  0  0  0
   12.4823    4.1448   -4.0897 H   0  0  0  0  0
   14.0131    3.5251   -4.7226 H   0  0  0  0  0
   13.9286    4.0848   -3.0612 H   0  0  0  0  0
   14.0682    0.3446   -2.7090 H   0  0  0  0  0
   14.7415    1.8682   -2.1097 H   0  0  0  0  0
   14.9978    1.3829   -3.7852 H   0  0  0  0  0
   12.1448    0.3692   -4.4438 H   0  0  0  0  0
   13.1151    1.4209   -5.4636 H   0  0  0  0  0
   11.4871    1.9204   -4.9890 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  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 39  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1934414

>  <PubChem CID>
57401369

>  <Formula>
C23H34N4O3S

>  <Molecular Weight>
446.610000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NN2C3CCCC3)C)C(=O)NC(C)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NN2C3CCCC3)C)C(=O)N[C@@H](C)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C23H34N4O3S/c1-15-11-13-19(14-12-15)31(29,30)26-21-20(22(28)24-17(3)23(4,5)6)16(2)25-27(21)18-9-7-8-10-18/h11-14,17-18,26H,7-10H2,1-6H3,(H,24,28)/t17-/m0/s1

>  <InChI Key>
BFODPUUHEITNCL-KRWDZBQOSA-N

