
 CHEMBL3730468

 70 74  0  0  0  0  0  0  0  0999 V2000
    0.5511    1.6126    2.6975 C   0  0  0  0  0
    0.7828    0.6302    1.5777 C   0  0  0  0  0
    1.3422    0.9926    0.3267 C   0  0  0  0  0
    1.5115    0.0034   -0.6548 C   0  0  0  0  0
    1.1658   -1.3252   -0.3968 C   0  0  0  0  0
    0.6292   -1.6686    0.8345 C   0  0  0  0  0
    0.4302   -0.7084    1.8161 C   0  0  0  0  0
    0.3016   -2.9429    1.0831 F   0  0  0  0  0
    1.7251    2.3454    0.1193 N   0  0  0  0  0
    2.3281    2.8688   -1.0302 C   0  0  0  0  0
    1.7900    3.0905   -2.2567 C   0  0  0  0  0
    2.7961    3.5747   -3.2770 C   0  0  0  0  0
    4.0388    3.9113   -3.0869 N   0  0  0  0  0
    4.4908    3.7824   -1.8088 C   0  0  0  0  0
    5.7052    4.0085   -1.1991 C   0  0  0  0  0
    5.5267    3.7071    0.1534 C   0  0  0  0  0
    4.2937    3.2729    0.4168 N   0  0  0  0  0
    3.6669    3.2849   -0.8008 N   0  0  0  0  0
    7.1732    4.5050   -1.8996 S   0  0  0  0  0
    8.0195    4.8718   -0.7834 O   0  0  0  0  0
    7.5364    3.4102   -2.7713 O   0  0  0  0  0
    6.9572    5.8254   -2.8586 N   0  0  0  0  0
    6.5266    7.0743   -2.4004 C   0  0  0  0  0
    6.0930    7.2610   -1.2720 O   0  0  0  0  0
    6.6857    8.1953   -3.4269 C   0  0  0  0  0
    6.4301    7.7998   -4.7715 O   0  0  0  0  0
    5.0380    7.6456   -5.0315 C   0  0  0  0  0
    0.4091    2.8565   -2.7900 C   0  0  0  0  0
    0.3446    2.3397   -3.9116 O   0  0  0  0  0
   -0.7248    3.3632   -2.1711 N   0  0  0  0  0
   -1.9316    3.5769   -2.9821 C   0  0  0  0  0
   -3.2140    3.1209   -2.2798 C   0  0  0  0  0
   -3.3436    3.6402   -0.8265 C   0  0  0  0  0
   -2.0206    3.3146   -0.1025 C   0  0  0  0  0
   -0.8271    3.9344   -0.8362 C   0  0  0  0  0
   -3.8128    5.0940   -0.7020 C   0  0  0  0  0
   -4.9577    5.5279   -1.3922 C   0  0  0  0  0
   -5.4181    6.8453   -1.2800 C   0  0  0  0  0
   -4.7530    7.7544   -0.4636 C   0  0  0  0  0
   -3.6425    7.3406    0.2594 C   0  0  0  0  0
   -3.1905    6.0228    0.1524 C   0  0  0  0  0
    0.8464    2.6351    2.4485 H   0  0  0  0  0
    1.1269    1.3119    3.5797 H   0  0  0  0  0
   -0.5123    1.6381    2.9570 H   0  0  0  0  0
    1.9441    0.2366   -1.6232 H   0  0  0  0  0
    1.3209   -2.0932   -1.1478 H   0  0  0  0  0
    0.0072   -1.0120    2.7697 H   0  0  0  0  0
    2.3270    2.5893    0.9236 H   0  0  0  0  0
    2.4101    3.6530   -4.3089 H   0  0  0  0  0
    6.2462    3.7782    0.9612 H   0  0  0  0  0
    7.2517    5.7101   -3.8257 H   0  0  0  0  0
    7.7303    8.5229   -3.3791 H   0  0  0  0  0
    6.0573    9.0475   -3.1470 H   0  0  0  0  0
    4.9077    7.4694   -6.1024 H   0  0  0  0  0
    4.4884    8.5518   -4.7585 H   0  0  0  0  0
    4.6402    6.7849   -4.4864 H   0  0  0  0  0
   -1.8549    3.0751   -3.9519 H   0  0  0  0  0
   -1.9851    4.6531   -3.1902 H   0  0  0  0  0
   -4.0788    3.3934   -2.8941 H   0  0  0  0  0
   -3.2040    2.0228   -2.2461 H   0  0  0  0  0
   -4.1314    3.0477   -0.3384 H   0  0  0  0  0
   -2.0468    3.6316    0.9450 H   0  0  0  0  0
   -1.8961    2.2222   -0.0797 H   0  0  0  0  0
   -0.9303    5.0165   -0.9603 H   0  0  0  0  0
    0.0634    3.8011   -0.2435 H   0  0  0  0  0
   -5.5238    4.8416   -2.0179 H   0  0  0  0  0
   -6.3043    7.1592   -1.8257 H   0  0  0  0  0
   -5.1073    8.7778   -0.3770 H   0  0  0  0  0
   -3.1272    8.0365    0.9159 H   0  0  0  0  0
   -2.3358    5.7522    0.7649 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
  5 46  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
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 19 21  2  0  0  0
 19 20  2  0  0  0
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 31 32  1  0  0  0
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 35 64  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 66  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 40  1  0  0  0
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 40 41  2  0  0  0
 40 69  1  0  0  0
 41 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3730468

>  <PubChem CID>
90313034

>  <Formula>
C28H29FN6O5S

>  <Molecular Weight>
580.635000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C28H29FN6O5S/c1-18-14-21(29)8-9-23(18)32-26-22(28(37)34-12-10-20(11-13-34)19-6-4-3-5-7-19)15-30-27-24(16-31-35(26)27)41(38,39)33-25(36)17-40-2/h3-9,14-16,20,32H,10-13,17H2,1-2H3,(H,33,36)

>  <InChI Key>
KGCXJIYAQXLRMF-UHFFFAOYSA-N

