
 CHEMBL3727384

 68 72  0  0  0  0  0  0  0  0999 V2000
    5.0126    2.3881    4.9458 C   0  0  0  0  0
    4.9005    3.8989    4.9106 C   0  0  0  0  0
    4.6760    4.3909    3.5643 N   0  0  0  0  0
    4.9645    5.6826    3.2466 C   0  0  0  0  0
    5.4660    6.4752    4.0316 O   0  0  0  0  0
    4.6655    6.0003    1.9366 N   0  0  0  0  0
    4.9724    7.4738    1.2153 S   0  0  0  0  0
    4.6331    7.2552   -0.1757 O   0  0  0  0  0
    4.3656    8.5295    1.9840 O   0  0  0  0  0
    6.6511    7.8015    1.2430 C   0  0  0  0  0
    7.5268    7.9522    0.1908 C   0  0  0  0  0
    7.3579    8.0507   -1.1576 N   0  0  0  0  0
    8.4345    7.9087   -1.8599 C   0  0  0  0  0
    9.7843    7.5297   -1.3584 C   0  0  0  0  0
    9.9753    7.7420   -0.0323 C   0  0  0  0  0
    8.8112    7.9705    0.7630 N   0  0  0  0  0
    8.7277    8.1392    2.1132 N   0  0  0  0  0
    7.4271    8.0162    2.3861 C   0  0  0  0  0
   11.1942    7.7749    0.6554 N   0  0  0  0  0
   12.0942    6.6889    0.8518 C   0  0  0  0  0
   13.4650    6.9580    1.0820 C   0  0  0  0  0
   14.3752    5.9318    1.3473 C   0  0  0  0  0
   13.9252    4.6164    1.4134 C   0  0  0  0  0
   12.5697    4.3411    1.2304 C   0  0  0  0  0
   11.6544    5.3667    0.9666 C   0  0  0  0  0
   12.0169    2.7147    1.3391 Cl  0  0  0  0  0
   14.0665    8.5815    1.0276 Cl  0  0  0  0  0
   10.8239    7.0420   -2.3029 C   0  0  0  0  0
   11.9748    7.4700   -2.2141 O   0  0  0  0  0
   10.4410    6.0831   -3.2636 N   0  0  0  0  0
    9.2115    5.2766   -3.1902 C   0  0  0  0  0
    8.7796    4.7758   -4.5649 C   0  0  0  0  0
    9.8657    3.8794   -5.1784 C   0  0  0  0  0
   11.1373    4.7439   -5.2906 C   0  0  0  0  0
   11.5453    5.4451   -3.9874 C   0  0  0  0  0
    9.9729    2.5416   -4.4448 C   0  0  0  0  0
   11.1733    2.0515   -3.9087 C   0  0  0  0  0
   11.2039    0.8468   -3.1979 C   0  0  0  0  0
   10.0402    0.1102   -3.0362 C   0  0  0  0  0
    8.8458    0.5443   -3.5879 C   0  0  0  0  0
    8.8158    1.7470   -4.2980 C   0  0  0  0  0
   10.0722   -1.0384   -2.3479 F   0  0  0  0  0
    5.2346    2.0466    5.9612 H   0  0  0  0  0
    5.8123    2.0397    4.2834 H   0  0  0  0  0
    4.0792    1.9179    4.6209 H   0  0  0  0  0
    5.8173    4.3480    5.3080 H   0  0  0  0  0
    4.0648    4.2375    5.5328 H   0  0  0  0  0
    4.0671    3.8680    2.9526 H   0  0  0  0  0
    4.2819    5.3281    1.2948 H   0  0  0  0  0
    8.3652    8.0584   -2.9519 H   0  0  0  0  0
    7.1093    8.0803    3.4193 H   0  0  0  0  0
   11.7549    8.5698    0.3336 H   0  0  0  0  0
   15.4270    6.1560    1.5065 H   0  0  0  0  0
   14.6318    3.8160    1.6211 H   0  0  0  0  0
   10.6003    5.1273    0.8706 H   0  0  0  0  0
    8.3738    5.8300   -2.7787 H   0  0  0  0  0
    9.3968    4.4529   -2.4924 H   0  0  0  0  0
    7.8156    4.2628   -4.4852 H   0  0  0  0  0
    8.6072    5.6361   -5.2270 H   0  0  0  0  0
    9.5632    3.6258   -6.2046 H   0  0  0  0  0
   11.9785    4.1631   -5.6859 H   0  0  0  0  0
   10.9399    5.5268   -6.0371 H   0  0  0  0  0
   12.0038    4.7337   -3.2919 H   0  0  0  0  0
   12.3121    6.1926   -4.2200 H   0  0  0  0  0
   12.1101    2.5874   -4.0228 H   0  0  0  0  0
   12.1323    0.4817   -2.7699 H   0  0  0  0  0
    7.9474   -0.0517   -3.4651 H   0  0  0  0  0
    7.8688    2.0581   -4.7348 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 55  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
 38 39  2  0  0  0
 38 66  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 67  1  0  0  0
 41 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3727384

>  <PubChem CID>
71179016

>  <Formula>
C27H26Cl2FN7O4S

>  <Molecular Weight>
634.508000

>  <IUPAC Name>
1-[7-(2,5-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)Cl)Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)Cl)Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H26Cl2FN7O4S/c1-2-31-27(39)35-42(40,41)23-15-33-37-24(34-22-13-18(28)5-8-21(22)29)20(14-32-25(23)37)26(38)36-11-9-17(10-12-36)16-3-6-19(30)7-4-16/h3-8,13-15,17,34H,2,9-12H2,1H3,(H2,31,35,39)

>  <InChI Key>
ADJYYHUMTWCMJN-UHFFFAOYSA-N

