
 CHEMBL3732878

 68 73  0  0  0  0  0  0  0  0999 V2000
    5.2673   -0.3682   -4.2473 C   0  0  0  0  0
    5.1364   -0.3818   -2.7513 C   0  0  0  0  0
    4.7235    0.7686   -2.0556 C   0  0  0  0  0
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    5.4512   -1.5392   -0.6474 C   0  0  0  0  0
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    5.0359   -0.4468    1.7673 Cl  0  0  0  0  0
    4.3393    1.9394    0.0944 N   0  0  0  0  0
    3.7948    3.1440   -0.3443 C   0  0  0  0  0
    2.5352    3.3523   -0.7947 C   0  0  0  0  0
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    4.1781    5.5771   -0.4557 C   0  0  0  0  0
    5.2638    6.4035   -0.2996 C   0  0  0  0  0
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    4.6378    4.2805   -0.1975 N   0  0  0  0  0
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    6.6819    8.4230   -0.0666 O   0  0  0  0  0
    4.8702    8.3476   -1.8304 O   0  0  0  0  0
    4.3026    8.8371    0.6462 N   0  0  0  0  0
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    1.9733    9.9019    0.8825 C   0  0  0  0  0
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    0.8771    3.3892   -3.2061 C   0  0  0  0  0
    0.3254    3.0932   -4.5971 C   0  0  0  0  0
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   -0.7052    0.9907   -3.7155 C   0  0  0  0  0
   -0.3261    1.3928   -2.2976 C   0  0  0  0  0
   -2.2719    2.8644   -4.4080 C   0  0  0  0  0
   -2.5226    3.8278   -3.4193 C   0  0  0  0  0
   -3.8041    4.3611   -3.2396 C   0  0  0  0  0
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   -4.6355    2.9814   -5.0307 C   0  0  0  0  0
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   -6.0746    4.4389   -3.8652 F   0  0  0  0  0
    4.5807    0.3564   -4.6959 H   0  0  0  0  0
    5.0234   -1.3522   -4.6654 H   0  0  0  0  0
    6.2915   -0.1096   -4.5289 H   0  0  0  0  0
    4.4744    1.6636   -2.6202 H   0  0  0  0  0
    5.7336   -2.4337   -0.1007 H   0  0  0  0  0
    5.8474   -2.4208   -2.5618 H   0  0  0  0  0
    5.0917    2.1007    0.7771 H   0  0  0  0  0
    1.0380    4.9547   -0.9735 H   0  0  0  0  0
    7.3571    5.8346    0.2624 H   0  0  0  0  0
    4.5828    8.6326    1.6036 H   0  0  0  0  0
    2.4435    7.8045    0.5016 H   0  0  0  0  0
    2.4301   10.7499    1.3761 H   0  0  0  0  0
    0.9967    9.6314    1.2639 H   0  0  0  0  0
    1.4186    9.3375   -1.2066 H   0  0  0  0  0
    2.8439   10.4614   -1.0901 H   0  0  0  0  0
    1.9112    3.7318   -3.3114 H   0  0  0  0  0
    0.3124    4.2194   -2.7794 H   0  0  0  0  0
    0.1463    4.0342   -5.1299 H   0  0  0  0  0
    1.1195    2.5760   -5.1514 H   0  0  0  0  0
   -0.9512    1.8111   -5.6619 H   0  0  0  0  0
   -1.5964    0.3527   -3.6931 H   0  0  0  0  0
    0.1084    0.3816   -4.1296 H   0  0  0  0  0
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   -5.4640    2.6532   -5.6491 H   0  0  0  0  0
   -3.2120    1.6935   -5.9794 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
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  9 47  1  0  0  0
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 26 27  2  0  0  0
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 34 39  1  0  0  0
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 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
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 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732878

>  <PubChem CID>
127035723

>  <Formula>
C28H28ClFN6O3S

>  <Molecular Weight>
583.079000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C28H28ClFN6O3S/c1-17-2-9-23(29)24(14-17)33-26-22(15-31-27-25(16-32-36(26)27)40(38,39)34-21-7-8-21)28(37)35-12-10-19(11-13-35)18-3-5-20(30)6-4-18/h2-6,9,14-16,19,21,33-34H,7-8,10-13H2,1H3

>  <InChI Key>
AWBXGBQIUQACRG-UHFFFAOYSA-N

