
 CHEMBL3732652

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.2154    4.4008    1.8812 C   0  0  0  0  0
    1.9620    3.1087    2.1633 C   0  0  0  0  0
    3.0848    2.9354    1.2491 N   0  0  0  0  0
    4.3660    3.4044    1.4053 C   0  0  0  0  0
    4.9149    4.2166    2.7569 S   0  0  0  0  0
    5.1172    3.1393    0.2555 N   0  0  0  0  0
    6.7484    3.3665   -0.0275 S   0  0  0  0  0
    7.4973    2.7666    1.0502 O   0  0  0  0  0
    6.9337    2.9618   -1.4070 O   0  0  0  0  0
    7.1292    5.0232   -0.0451 C   0  0  0  0  0
    8.3624    5.6162    0.0948 C   0  0  0  0  0
    9.5920    5.0890    0.3443 N   0  0  0  0  0
   10.5493    5.9477    0.4997 C   0  0  0  0  0
   10.4306    7.4230    0.4029 C   0  0  0  0  0
    9.2501    7.9276   -0.0345 C   0  0  0  0  0
    8.1597    7.0009   -0.0981 N   0  0  0  0  0
    6.8240    7.2611   -0.2575 N   0  0  0  0  0
    6.2326    6.0678   -0.2628 C   0  0  0  0  0
    9.0602    9.3012   -0.2848 N   0  0  0  0  0
    8.3782    9.9428   -1.3539 C   0  0  0  0  0
    8.3319   11.3622   -1.3807 C   0  0  0  0  0
    7.5812   12.0252   -2.3696 C   0  0  0  0  0
    6.8747   11.2986   -3.3162 C   0  0  0  0  0
    6.9203    9.9168   -3.3202 C   0  0  0  0  0
    7.6765    9.2480   -2.3523 C   0  0  0  0  0
    6.1490   11.9421   -4.2398 F   0  0  0  0  0
    9.0969   12.2018   -0.3908 C   0  0  0  0  0
   11.6237    8.2202    0.7561 C   0  0  0  0  0
   12.5975    8.1899    0.0065 O   0  0  0  0  0
   11.6354    8.8300    2.0188 N   0  0  0  0  0
   12.9657    8.9303    2.6211 C   0  0  0  0  0
   13.0679    9.7845    3.8830 C   0  0  0  0  0
   11.8676    9.7225    4.8377 C   0  0  0  0  0
   10.5654    9.8058    4.0383 C   0  0  0  0  0
   10.4984    8.7504    2.9445 C   0  0  0  0  0
   11.8230    8.5848    5.8494 C   0  0  0  0  0
   12.1900    7.2649    5.5588 C   0  0  0  0  0
   12.0461    6.2514    6.5124 C   0  0  0  0  0
   11.5404    6.5411    7.7760 C   0  0  0  0  0
   11.1785    7.8462    8.0893 C   0  0  0  0  0
   11.3151    8.8561    7.1343 C   0  0  0  0  0
    0.3635    4.5053    2.5596 H   0  0  0  0  0
    0.8389    4.4147    0.8527 H   0  0  0  0  0
    1.8629    5.2741    2.0071 H   0  0  0  0  0
    1.2947    2.2544    2.0096 H   0  0  0  0  0
    2.3063    3.0798    3.2010 H   0  0  0  0  0
    2.8576    2.4907    0.3721 H   0  0  0  0  0
    4.7249    2.5702   -0.4860 H   0  0  0  0  0
   11.5614    5.5677    0.7205 H   0  0  0  0  0
    5.1621    6.0238   -0.4216 H   0  0  0  0  0
    9.8629    9.8628   -0.0099 H   0  0  0  0  0
    7.5347   13.1096   -2.4081 H   0  0  0  0  0
    6.3653    9.3595   -4.0678 H   0  0  0  0  0
    7.6975    8.1660   -2.4104 H   0  0  0  0  0
    8.9088   13.2708   -0.5377 H   0  0  0  0  0
   10.1729   12.0403   -0.5176 H   0  0  0  0  0
    8.8054   11.9530    0.6339 H   0  0  0  0  0
   13.6680    9.3223    1.8748 H   0  0  0  0  0
   13.2994    7.9075    2.8273 H   0  0  0  0  0
   14.0014    9.5551    4.4112 H   0  0  0  0  0
   13.1597   10.8279    3.5495 H   0  0  0  0  0
   11.9362   10.6432    5.4364 H   0  0  0  0  0
    9.6915    9.7148    4.6945 H   0  0  0  0  0
   10.5046   10.7980    3.5708 H   0  0  0  0  0
   10.4631    7.7363    3.3555 H   0  0  0  0  0
    9.5661    8.9057    2.3973 H   0  0  0  0  0
   12.5702    6.9813    4.5852 H   0  0  0  0  0
   12.3198    5.2291    6.2619 H   0  0  0  0  0
   11.4233    5.7499    8.5118 H   0  0  0  0  0
   10.7795    8.0788    9.0733 H   0  0  0  0  0
   11.0073    9.8657    7.4012 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  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
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 21 27  1  0  0  0
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 24 25  2  0  0  0
 24 53  1  0  0  0
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 30 31  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
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 34 64  1  0  0  0
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 35 66  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 38 39  2  0  0  0
 38 68  1  0  0  0
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 41 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732652

>  <PubChem CID>
90312482

>  <Formula>
C28H30FN7O3S2

>  <Molecular Weight>
595.712000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=S)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)F)C)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCNC(=S)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)F)C)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H30FN7O3S2/c1-3-30-28(40)34-41(38,39)24-17-32-36-25(33-23-10-9-21(29)15-18(23)2)22(16-31-26(24)36)27(37)35-13-11-20(12-14-35)19-7-5-4-6-8-19/h4-10,15-17,20,33H,3,11-14H2,1-2H3,(H2,30,34,40)

>  <InChI Key>
HZGUAAQYQHWQGR-UHFFFAOYSA-N

