
 CHEMBL3729920

 63 67  0  0  0  0  0  0  0  0999 V2000
    8.2878   -1.4292   -0.1557 C   0  0  0  0  0
    7.3386   -0.5785    0.6458 C   0  0  0  0  0
    7.4954   -0.3767    1.8386 O   0  0  0  0  0
    6.3084   -0.0132   -0.1127 N   0  0  0  0  0
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    4.2822    1.2724   -0.6638 O   0  0  0  0  0
    4.7322    0.7568    1.7598 O   0  0  0  0  0
    5.8953    2.6389    0.5809 C   0  0  0  0  0
    7.1804    3.0472    0.3142 C   0  0  0  0  0
    8.3277    2.3596    0.0472 N   0  0  0  0  0
    9.3283    3.0860   -0.3397 C   0  0  0  0  0
    9.2938    4.5293   -0.6781 C   0  0  0  0  0
    8.1972    5.2171   -0.2708 C   0  0  0  0  0
    7.1305    4.4583    0.3005 N   0  0  0  0  0
    5.9402    4.8956    0.8129 N   0  0  0  0  0
    5.1964    3.7948    0.9333 C   0  0  0  0  0
    8.0849    6.6146   -0.3610 N   0  0  0  0  0
    7.2477    7.3501   -1.2594 C   0  0  0  0  0
    7.5609    8.7052   -1.5472 C   0  0  0  0  0
    6.7414    9.4682   -2.3944 C   0  0  0  0  0
    5.5848    8.9082   -2.9359 C   0  0  0  0  0
    5.2439    7.5938   -2.6317 C   0  0  0  0  0
    6.0662    6.8252   -1.8010 C   0  0  0  0  0
    7.1042   11.1055   -2.8206 Cl  0  0  0  0  0
    9.0021    9.3984   -0.8596 Cl  0  0  0  0  0
   10.4036    5.1878   -1.4140 C   0  0  0  0  0
   10.7514    6.3179   -1.0723 O   0  0  0  0  0
   10.9887    4.5073   -2.4809 N   0  0  0  0  0
   10.4276    3.3593   -3.1950 C   0  0  0  0  0
    9.8322    3.7774   -4.5348 C   0  0  0  0  0
   10.7336    4.6952   -5.3813 C   0  0  0  0  0
   11.4679    5.7526   -4.5325 C   0  0  0  0  0
   12.0410    5.1877   -3.2351 C   0  0  0  0  0
   11.6635    3.9719   -6.3488 C   0  0  0  0  0
   11.7646    4.4645   -7.6652 C   0  0  0  0  0
   12.5902    3.8470   -8.6063 C   0  0  0  0  0
   13.3278    2.7325   -8.2387 C   0  0  0  0  0
   13.2572    2.2301   -6.9472 C   0  0  0  0  0
   12.4315    2.8500   -6.0038 C   0  0  0  0  0
   14.1199    2.1357   -9.1385 F   0  0  0  0  0
    7.7456   -2.0065   -0.9104 H   0  0  0  0  0
    8.8038   -2.1280    0.5084 H   0  0  0  0  0
    9.0231   -0.7868   -0.6477 H   0  0  0  0  0
    6.2729   -0.1390   -1.1180 H   0  0  0  0  0
   10.3052    2.5912   -0.4747 H   0  0  0  0  0
    4.1641    3.8876    1.2507 H   0  0  0  0  0
    9.0188    7.0561   -0.3908 H   0  0  0  0  0
    4.9396    9.4946   -3.5859 H   0  0  0  0  0
    4.3274    7.1647   -3.0314 H   0  0  0  0  0
    5.7432    5.8140   -1.5804 H   0  0  0  0  0
    9.6365    2.8610   -2.6405 H   0  0  0  0  0
   11.2296    2.6256   -3.3085 H   0  0  0  0  0
    9.5269    2.8880   -5.0994 H   0  0  0  0  0
    8.9097    4.3330   -4.3148 H   0  0  0  0  0
   10.0320    5.2515   -6.0211 H   0  0  0  0  0
   12.2608    6.2419   -5.1098 H   0  0  0  0  0
   10.7426    6.5345   -4.2689 H   0  0  0  0  0
   12.8364    4.4622   -3.4387 H   0  0  0  0  0
   12.4875    5.9945   -2.6445 H   0  0  0  0  0
   11.1926    5.3391   -7.9710 H   0  0  0  0  0
   12.6598    4.2296   -9.6193 H   0  0  0  0  0
   13.8477    1.3588   -6.6809 H   0  0  0  0  0
   12.4149    2.4311   -5.0054 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  8  1  0  0  0
  5  7  2  0  0  0
  5  6  2  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 26  1  0  0  0
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 36 37  2  0  0  0
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 39 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729920

>  <PubChem CID>
71178930

>  <Formula>
C26H23Cl2FN6O4S

>  <Molecular Weight>
605.466000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=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>
CC(=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/C26H23Cl2FN6O4S/c1-15(36)33-40(38,39)22-14-31-35-24(32-21-4-2-3-20(27)23(21)28)19(13-30-25(22)35)26(37)34-11-9-17(10-12-34)16-5-7-18(29)8-6-16/h2-8,13-14,17,32H,9-12H2,1H3,(H,33,36)

>  <InChI Key>
PNFKMZZVXNRXCD-UHFFFAOYSA-N

