
 CHEMBL3732508

 72 78  0  0  0  0  0  0  0  0999 V2000
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    0.6616    2.0176    0.8735 C   0  0  0  0  0
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    6.3766    8.0594   -3.6573 C   0  0  0  0  0
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    5.7033    1.4932   -8.1018 C   0  0  0  0  0
    7.0315    1.6900   -8.4489 C   0  0  0  0  0
    7.3480    1.8738   -9.7994 C   0  0  0  0  0
    6.3424    1.8717  -10.7777 C   0  0  0  0  0
    5.0093    1.6716  -10.4199 C   0  0  0  0  0
    4.7146    1.4694   -9.0818 C   0  0  0  0  0
    3.3964    1.2356   -8.4443 C   0  0  0  0  0
    3.7437    0.7831   -7.1138 O   0  0  0  0  0
   -0.5508    2.9507   -0.6488 H   0  0  0  0  0
   -1.0882    3.2376    1.0210 H   0  0  0  0  0
   -1.3581    1.6574    0.2444 H   0  0  0  0  0
    1.8583    3.1492   -0.5242 H   0  0  0  0  0
    1.9011    0.0514    3.3704 H   0  0  0  0  0
   -0.2631    0.7949    2.4089 H   0  0  0  0  0
    4.9303    2.6857    1.2213 H   0  0  0  0  0
    6.1652    3.7812   -3.6263 H   0  0  0  0  0
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    4.3457    8.1080   -3.6712 H   0  0  0  0  0
    7.5608    8.1359   -1.8225 H   0  0  0  0  0
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    9.7549    7.6275   -2.7872 H   0  0  0  0  0
    9.0124   10.0307   -2.5991 H   0  0  0  0  0
    8.3173    9.9293   -4.2780 H   0  0  0  0  0
    3.8940    3.3601   -4.2290 H   0  0  0  0  0
    3.1279    1.9560   -4.9052 H   0  0  0  0  0
    4.2840    3.3486   -6.6435 H   0  0  0  0  0
    5.8332    3.1088   -5.8341 H   0  0  0  0  0
    5.7896   -0.6965   -6.3144 H   0  0  0  0  0
    6.8079    0.6039   -5.6898 H   0  0  0  0  0
    4.1105   -0.3177   -4.5683 H   0  0  0  0  0
    5.7067   -0.4505   -3.8262 H   0  0  0  0  0
    7.8182    1.7041   -7.7015 H   0  0  0  0  0
    8.3831    2.0248  -10.0979 H   0  0  0  0  0
    6.6048    2.0256  -11.8221 H   0  0  0  0  0
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    2.8155    2.1599   -8.3653 H   0  0  0  0  0
    2.8157    0.4538   -8.9385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
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 42 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732508

>  <PubChem CID>
90315901

>  <Formula>
C30H29FN6O5S

>  <Molecular Weight>
604.657000

>  <IUPAC Name>
N-[7-(2-fluoro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=C(C=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C4CC4)C(=O)N5CCC6(CC5)C7=CC=CC=C7CO6

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C4CC4)C(=O)N5CCC6(CC5)C7=CC=CC=C7CO6

>  <InChI Std. ID>
InChI=1S/C30H29FN6O5S/c1-18-6-9-23(31)24(14-18)34-26-21(15-32-27-25(16-33-37(26)27)43(40,41)35-28(38)19-7-8-19)29(39)36-12-10-30(11-13-36)22-5-3-2-4-20(22)17-42-30/h2-6,9,14-16,19,34H,7-8,10-13,17H2,1H3,(H,35,38)

>  <InChI Key>
FIKYNEDVGJYEAR-UHFFFAOYSA-N

