
 CHEMBL1916255

 59 61  0  0  0  0  0  0  0  0999 V2000
   12.9890    4.6179   -2.1201 C   0  0  0  0  0
   11.4869    4.4046   -2.0047 C   0  0  0  0  0
   11.1644    3.2274   -1.0789 C   0  0  0  0  0
    9.6545    2.9424   -0.9676 C   0  0  0  0  0
    9.4238    1.6963   -0.0946 C   0  0  0  0  0
    7.9699    1.2457   -0.0537 C   0  0  0  0  0
    8.9682    4.0961   -0.3954 N   0  0  0  0  0
    7.7976    4.5959   -0.9202 C   0  0  0  0  0
    7.2642    4.1402   -1.9300 O   0  0  0  0  0
    7.2400    5.7507   -0.2375 C   0  0  0  0  0
    6.1213    6.4660   -0.6449 C   0  0  0  0  0
    6.0393    7.5952    0.1748 N   0  0  0  0  0
    6.8915    7.4607    1.2367 N   0  0  0  0  0
    7.6215    6.3853    0.9563 C   0  0  0  0  0
    5.3489    8.8332   -0.0073 C   0  0  0  0  0
    5.4932    9.8424    0.9631 C   0  0  0  0  0
    4.8758   11.0847    0.7996 C   0  0  0  0  0
    4.0984   11.3310   -0.3277 C   0  0  0  0  0
    3.9512   10.3416   -1.2972 C   0  0  0  0  0
    4.5859    9.1033   -1.1483 C   0  0  0  0  0
    5.3026    6.0460   -1.7724 N   0  0  0  0  0
    3.7695    5.4458   -1.2731 S   0  0  0  0  0
    4.0091    4.1719   -0.6297 O   0  0  0  0  0
    3.0222    6.5014   -0.6290 O   0  0  0  0  0
    2.9602    5.1049   -2.8203 C   0  0  0  0  0
    3.4536    5.6062   -4.0281 C   0  0  0  0  0
    2.8314    5.2495   -5.2270 C   0  0  0  0  0
    1.7076    4.4127   -5.2252 C   0  0  0  0  0
    1.2194    3.9226   -4.0065 C   0  0  0  0  0
    1.8431    4.2651   -2.8053 C   0  0  0  0  0
    1.0776    3.9849   -6.5187 C   0  0  0  0  0
   13.2030    5.4751   -2.7660 H   0  0  0  0  0
   13.4781    3.7380   -2.5500 H   0  0  0  0  0
   13.4340    4.8129   -1.1388 H   0  0  0  0  0
   11.0706    4.2215   -3.0018 H   0  0  0  0  0
   11.0295    5.3247   -1.6242 H   0  0  0  0  0
   11.5781    3.4303   -0.0823 H   0  0  0  0  0
   11.6710    2.3309   -1.4584 H   0  0  0  0  0
    9.2604    2.7488   -1.9724 H   0  0  0  0  0
    9.7621    1.8907    0.9309 H   0  0  0  0  0
   10.0281    0.8658   -0.4790 H   0  0  0  0  0
    7.6046    1.0090   -1.0579 H   0  0  0  0  0
    7.3212    2.0122    0.3803 H   0  0  0  0  0
    7.8753    0.3454    0.5622 H   0  0  0  0  0
    9.3539    4.4938    0.4482 H   0  0  0  0  0
    8.4081    6.1170    1.6490 H   0  0  0  0  0
    6.0959    9.6810    1.8551 H   0  0  0  0  0
    5.0035   11.8563    1.5538 H   0  0  0  0  0
    3.6079   12.2928   -0.4514 H   0  0  0  0  0
    3.3390   10.5317   -2.1755 H   0  0  0  0  0
    4.4553    8.3774   -1.9414 H   0  0  0  0  0
    5.7660    5.2445   -2.2378 H   0  0  0  0  0
    4.3182    6.2627   -4.0632 H   0  0  0  0  0
    3.2330    5.6243   -6.1667 H   0  0  0  0  0
    0.3552    3.2617   -3.9874 H   0  0  0  0  0
    1.4617    3.8702   -1.8658 H   0  0  0  0  0
   -0.0033    3.8549   -6.4018 H   0  0  0  0  0
    1.5156    3.0382   -6.8502 H   0  0  0  0  0
    1.2332    4.7369   -7.2994 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  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  7  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916255

>  <PubChem CID>
57392882

>  <Formula>
C23H28N4O3S

>  <Molecular Weight>
440.562000

>  <IUPAC Name>
N-hexan-3-yl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC(CC)NC(=O)C1=C(N(N=C1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CCCC(CC)NC(=O)C1=C(N(N=C1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C23H28N4O3S/c1-4-9-18(5-2)25-23(28)21-16-24-27(19-10-7-6-8-11-19)22(21)26-31(29,30)20-14-12-17(3)13-15-20/h6-8,10-16,18,26H,4-5,9H2,1-3H3,(H,25,28)

>  <InChI Key>
CSXJDDPSJQGTQW-UHFFFAOYSA-N

