
 CHEMBL3728616

 68 72  0  0  0  0  0  0  0  0999 V2000
   11.3845    0.4741    2.8112 C   0  0  0  0  0
   10.5123    1.1214    1.8932 O   0  0  0  0  0
    9.8119    0.1749    1.0742 C   0  0  0  0  0
    8.9082    0.9186    0.0822 C   0  0  0  0  0
    7.8802    1.6780    0.8398 N   0  0  0  0  0
    6.8604    2.6769   -0.0642 S   0  0  0  0  0
    6.6998    2.1288   -1.3919 O   0  0  0  0  0
    5.7303    3.0152    0.7747 O   0  0  0  0  0
    7.5959    4.1911   -0.3233 C   0  0  0  0  0
    8.8589    4.5900    0.0310 C   0  0  0  0  0
    9.8863    3.9225    0.6225 N   0  0  0  0  0
   10.9658    4.6096    0.8254 C   0  0  0  0  0
   11.1496    6.0511    0.5336 C   0  0  0  0  0
   10.1222    6.7031   -0.0617 C   0  0  0  0  0
    8.9524    5.9390   -0.3264 N   0  0  0  0  0
    7.7934    6.3811   -0.9071 N   0  0  0  0  0
    6.9917    5.3098   -0.9048 C   0  0  0  0  0
   10.0250    8.0617   -0.3683 N   0  0  0  0  0
   11.0222    8.9306   -0.8690 C   0  0  0  0  0
   12.0877    8.4614   -1.6488 C   0  0  0  0  0
   13.1084    9.3174   -2.0732 C   0  0  0  0  0
   13.0693   10.6693   -1.7470 C   0  0  0  0  0
   11.9962   11.1709   -1.0142 C   0  0  0  0  0
   10.9775   10.3111   -0.5879 C   0  0  0  0  0
    9.6809   10.9896    0.3370 Cl  0  0  0  0  0
   12.3897    6.6957    1.0007 C   0  0  0  0  0
   13.4109    6.5943    0.3259 O   0  0  0  0  0
   12.3239    7.3467    2.2174 N   0  0  0  0  0
   13.3911    8.2607    2.5869 C   0  0  0  0  0
   12.8255    9.5985    3.0690 C   0  0  0  0  0
   11.6162    9.5053    4.0257 C   0  0  0  0  0
   10.6133    8.4251    3.5853 C   0  0  0  0  0
   11.3063    7.1197    3.2421 C   0  0  0  0  0
   11.9394    9.3787    5.5102 C   0  0  0  0  0
   13.0105    8.6268    6.0136 C   0  0  0  0  0
   13.2347    8.5310    7.3897 C   0  0  0  0  0
   12.3884    9.1858    8.2724 C   0  0  0  0  0
   11.3167    9.9319    7.8062 C   0  0  0  0  0
   11.0912   10.0243    6.4318 C   0  0  0  0  0
   12.6069    9.0919    9.5902 F   0  0  0  0  0
   11.8828    1.2400    3.4120 H   0  0  0  0  0
   12.1477   -0.0985    2.2753 H   0  0  0  0  0
   10.8202   -0.1822    3.4805 H   0  0  0  0  0
    9.2114   -0.4793    1.7169 H   0  0  0  0  0
   10.5387   -0.4310    0.5218 H   0  0  0  0  0
    8.4169    0.1947   -0.5744 H   0  0  0  0  0
    9.5134    1.6031   -0.5187 H   0  0  0  0  0
    8.3437    2.2327    1.5689 H   0  0  0  0  0
   11.8277    4.1066    1.2958 H   0  0  0  0  0
    5.9918    5.3961   -1.3139 H   0  0  0  0  0
    9.0836    8.3454   -0.6621 H   0  0  0  0  0
   12.1509    7.4126   -1.9287 H   0  0  0  0  0
   13.9401    8.9167   -2.6480 H   0  0  0  0  0
   13.8724   11.3292   -2.0657 H   0  0  0  0  0
   11.9639   12.2289   -0.7681 H   0  0  0  0  0
   14.0535    8.4451    1.7335 H   0  0  0  0  0
   14.0000    7.7679    3.3481 H   0  0  0  0  0
   13.6247   10.2123    3.4997 H   0  0  0  0  0
   12.4802   10.1336    2.1738 H   0  0  0  0  0
   11.0998   10.4716    3.9228 H   0  0  0  0  0
    9.8495    8.2484    4.3516 H   0  0  0  0  0
   10.0850    8.7802    2.6915 H   0  0  0  0  0
   11.8116    6.6944    4.1173 H   0  0  0  0  0
   10.5683    6.3788    2.9283 H   0  0  0  0  0
   13.6899    8.0934    5.3607 H   0  0  0  0  0
   14.0643    7.9472    7.7756 H   0  0  0  0  0
   10.6629   10.4348    8.5110 H   0  0  0  0  0
   10.2414   10.6073    6.0802 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 26  1  0  0  0
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 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728616

>  <PubChem CID>
71178899

>  <Formula>
C27H28ClFN6O4S

>  <Molecular Weight>
587.067000

>  <IUPAC Name>
7-(2-chloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-3-sulfonamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COCCNS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=CC=CC=C3Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
COCCNS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=CC=CC=C3Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H28ClFN6O4S/c1-39-15-12-32-40(37,38)24-17-31-35-25(33-23-5-3-2-4-22(23)28)21(16-30-26(24)35)27(36)34-13-10-19(11-14-34)18-6-8-20(29)9-7-18/h2-9,16-17,19,32-33H,10-15H2,1H3

>  <InChI Key>
CRXDMRYJOBRNBS-UHFFFAOYSA-N

