
 CHEMBL3728893

 72 77  0  0  0  0  0  0  0  0999 V2000
    7.4375    1.3152   -4.6581 C   0  0  0  0  0
    7.2034    1.1824   -3.1813 C   0  0  0  0  0
    6.1480    1.8714   -2.5636 C   0  0  0  0  0
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    6.6500    0.8815    0.8949 F   0  0  0  0  0
    4.9266    2.5109   -0.4889 N   0  0  0  0  0
    4.3227    3.6430   -1.0393 C   0  0  0  0  0
    3.2591    3.6978   -1.8797 C   0  0  0  0  0
    3.0643    5.0738   -2.4772 C   0  0  0  0  0
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    4.4962    6.1015   -1.0764 C   0  0  0  0  0
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    4.4865    9.0797    1.0120 O   0  0  0  0  0
    6.3852    9.1020   -0.6368 O   0  0  0  0  0
    4.0815    9.3170   -1.4917 N   0  0  0  0  0
    2.7378    9.0257   -1.6539 C   0  0  0  0  0
    2.0728    8.4127   -0.8309 O   0  0  0  0  0
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    1.8974    2.7551   -3.5338 O   0  0  0  0  0
    1.7212    1.7102   -1.4993 N   0  0  0  0  0
    0.2671    1.5840   -1.6426 C   0  0  0  0  0
   -0.3896    0.4692   -0.8309 C   0  0  0  0  0
    0.0912    0.4239    0.6298 C   0  0  0  0  0
    1.6062    0.2380    0.5671 C   0  0  0  0  0
    2.3131    1.3316   -0.2261 C   0  0  0  0  0
   -0.4305    1.5611    1.5065 C   0  0  0  0  0
    0.4038    2.4116    2.2542 C   0  0  0  0  0
   -0.1231    3.4377    3.0440 C   0  0  0  0  0
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   -2.3510    2.7486    2.4448 C   0  0  0  0  0
   -1.8212    1.7362    1.6392 C   0  0  0  0  0
   -2.0020    4.5712    3.8988 F   0  0  0  0  0
    8.3771    1.8470   -4.8390 H   0  0  0  0  0
    6.6327    1.8776   -5.1430 H   0  0  0  0  0
    7.4836    0.3273   -5.1261 H   0  0  0  0  0
    5.4849    2.4685   -3.1825 H   0  0  0  0  0
    8.5193   -0.3294   -0.4192 H   0  0  0  0  0
    8.8922   -0.1347   -2.8687 H   0  0  0  0  0
    5.3405    2.7595    0.4264 H   0  0  0  0  0
    2.3525    5.1228   -3.3194 H   0  0  0  0  0
    6.5131    6.6666    1.4444 H   0  0  0  0  0
    4.6216    9.7290   -2.2377 H   0  0  0  0  0
    2.8802   10.0165   -3.4418 H   0  0  0  0  0
    0.1758    9.2774   -2.5834 H   0  0  0  0  0
    1.3067    9.9866   -5.4004 H   0  0  0  0  0
   -0.4451    9.8640   -4.9302 H   0  0  0  0  0
   -0.0948    7.4573   -4.2729 H   0  0  0  0  0
    1.6600    7.5859   -4.7322 H   0  0  0  0  0
    0.0254    1.4359   -2.7024 H   0  0  0  0  0
   -0.1677    2.5497   -1.3559 H   0  0  0  0  0
   -1.4794    0.5635   -0.8956 H   0  0  0  0  0
   -0.1445   -0.4917   -1.3047 H   0  0  0  0  0
   -0.3132   -0.4924    1.0844 H   0  0  0  0  0
    2.0464    0.1578    1.5680 H   0  0  0  0  0
    1.8137   -0.7242    0.0773 H   0  0  0  0  0
    2.4279    2.2350    0.3738 H   0  0  0  0  0
    3.2962    0.9231   -0.4584 H   0  0  0  0  0
    1.4830    2.2987    2.2607 H   0  0  0  0  0
    0.5324    4.1019    3.5995 H   0  0  0  0  0
   -3.4239    2.8736    2.5462 H   0  0  0  0  0
   -2.5119    1.0688    1.1279 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 47  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
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  9 10  1  0  0  0
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 42 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728893

>  <PubChem CID>
53377814

>  <Formula>
C29H29F2N7O4S

>  <Molecular Weight>
609.653000

>  <IUPAC Name>
1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=C(C=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)NC4CC4)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)NC4CC4)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C29H29F2N7O4S/c1-17-2-9-23(31)24(14-17)35-26-22(28(39)37-12-10-19(11-13-37)18-3-5-20(30)6-4-18)15-32-27-25(16-33-38(26)27)43(41,42)36-29(40)34-21-7-8-21/h2-6,9,14-16,19,21,35H,7-8,10-13H2,1H3,(H2,34,36,40)

>  <InChI Key>
LYYATWSOAYDERR-UHFFFAOYSA-N

