
 CHEMBL3728332

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.3771   -0.4123   -0.8989 C   0  0  0  0  0
    1.5791   -0.0070    0.5391 C   0  0  0  0  0
    2.2633    1.1776    0.9207 C   0  0  0  0  0
    2.3432    1.4947    2.2840 C   0  0  0  0  0
    1.7608    0.6690    3.2517 C   0  0  0  0  0
    1.0888   -0.4794    2.8624 C   0  0  0  0  0
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    0.5326   -1.2708    3.7901 F   0  0  0  0  0
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    3.3944    3.2682   -0.0521 C   0  0  0  0  0
    2.9074    4.4179    0.4792 C   0  0  0  0  0
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    6.5656    4.2063   -1.4235 C   0  0  0  0  0
    6.4863    2.8405   -1.6973 C   0  0  0  0  0
    5.3251    2.3062   -1.3085 N   0  0  0  0  0
    4.6433    3.3538   -0.7407 N   0  0  0  0  0
    7.9082    5.2284   -1.6723 S   0  0  0  0  0
    7.4621    6.2821   -2.5478 O   0  0  0  0  0
    8.3950    5.4864   -0.3332 O   0  0  0  0  0
    9.1526    4.4138   -2.4098 N   0  0  0  0  0
    9.1479    3.9951   -3.7508 C   0  0  0  0  0
    8.1193    3.8957   -4.4042 O   0  0  0  0  0
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   10.5826    3.4493   -5.7408 N   0  0  0  0  0
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    0.6024    4.0573    0.8237 O   0  0  0  0  0
    1.6720    5.3914    2.3836 N   0  0  0  0  0
    2.8893    5.6396    3.1650 C   0  0  0  0  0
    2.8168    6.9449    3.9599 C   0  0  0  0  0
    1.5733    7.0184    4.8628 C   0  0  0  0  0
    0.3373    6.7832    3.9696 C   0  0  0  0  0
    0.4259    5.4968    3.1469 C   0  0  0  0  0
    1.6004    6.1552    6.1238 C   0  0  0  0  0
    2.6859    5.3384    6.4796 C   0  0  0  0  0
    2.6695    4.5713    7.6479 C   0  0  0  0  0
    1.5789    4.6306    8.5066 C   0  0  0  0  0
    0.5087    5.4645    8.2002 C   0  0  0  0  0
    0.5214    6.2208    7.0238 C   0  0  0  0  0
    2.1496   -0.0202   -1.5647 H   0  0  0  0  0
    0.4008   -0.0629   -1.2496 H   0  0  0  0  0
    1.4137   -1.5039   -0.9968 H   0  0  0  0  0
    2.8805    2.3737    2.6204 H   0  0  0  0  0
    1.8285    0.9157    4.3066 H   0  0  0  0  0
    0.4442   -1.7212    1.2506 H   0  0  0  0  0
    3.4187    1.3820   -0.6994 H   0  0  0  0  0
    3.1952    6.6054    0.4285 H   0  0  0  0  0
    7.2241    2.1907   -2.1520 H   0  0  0  0  0
   10.0246    4.5105   -1.8986 H   0  0  0  0  0
   10.7526    2.6040   -3.8348 H   0  0  0  0  0
   11.2921    4.2841   -3.9189 H   0  0  0  0  0
    9.7326    2.9717   -6.0554 H   0  0  0  0  0
   11.5183    5.3216   -6.0627 H   0  0  0  0  0
    9.7446    5.3346   -6.2499 H   0  0  0  0  0
   10.7728    4.5899   -7.4829 H   0  0  0  0  0
    3.7809    5.6731    2.5399 H   0  0  0  0  0
    3.0209    4.7685    3.8127 H   0  0  0  0  0
    3.7361    7.0948    4.5373 H   0  0  0  0  0
    2.7719    7.7802    3.2464 H   0  0  0  0  0
    1.5197    8.0533    5.2329 H   0  0  0  0  0
   -0.5921    6.7815    4.5493 H   0  0  0  0  0
    0.2566    7.6297    3.2731 H   0  0  0  0  0
    0.3611    4.6161    3.7963 H   0  0  0  0  0
   -0.4296    5.4613    2.4632 H   0  0  0  0  0
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    3.5175    3.9358    7.8892 H   0  0  0  0  0
    1.5704    4.0398    9.4185 H   0  0  0  0  0
   -0.3359    5.5328    8.8808 H   0  0  0  0  0
   -0.3228    6.8786    6.8278 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
  6  8  1  0  0  0
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 35 66  1  0  0  0
 36 37  2  0  0  0
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 38 39  2  0  0  0
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 41 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728332

>  <PubChem CID>
90313058

>  <Formula>
C28H30FN7O4S

>  <Molecular Weight>
579.651000

>  <IUPAC Name>
N-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-2-(methylamino)acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)CNC)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)CNC)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H30FN7O4S/c1-18-14-21(29)8-9-23(18)33-26-22(28(38)35-12-10-20(11-13-35)19-6-4-3-5-7-19)15-31-27-24(16-32-36(26)27)41(39,40)34-25(37)17-30-2/h3-9,14-16,20,30,33H,10-13,17H2,1-2H3,(H,34,37)

>  <InChI Key>
JMZSYLWPTBDGEP-UHFFFAOYSA-N

