
 CHEMBL3731138

 70 75  0  0  0  0  0  0  0  0999 V2000
    3.8942   -0.4705    8.4462 C   0  0  0  0  0
    5.2355   -1.1363    8.5481 C   0  0  0  0  0
    4.4431   -1.2386    7.2657 C   0  0  0  0  0
    4.8685   -0.4999    6.0475 C   0  0  0  0  0
    5.8311    0.2467    6.0525 O   0  0  0  0  0
    4.0617   -0.7264    4.9391 N   0  0  0  0  0
    4.3314   -0.0299    3.4667 S   0  0  0  0  0
    3.5225   -0.7724    2.5174 O   0  0  0  0  0
    4.2046    1.4025    3.5839 O   0  0  0  0  0
    5.9226   -0.3111    2.9455 C   0  0  0  0  0
    6.6246   -1.4941    2.9278 C   0  0  0  0  0
    6.3692   -2.7331    3.4336 N   0  0  0  0  0
    7.1647   -3.6631    3.0025 C   0  0  0  0  0
    8.2108   -3.5602    1.9482 C   0  0  0  0  0
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    7.8084   -1.2219    2.2177 N   0  0  0  0  0
    7.9394    0.1293    2.0239 N   0  0  0  0  0
    6.7893    0.6542    2.4402 C   0  0  0  0  0
    9.7967   -1.9485    0.9784 N   0  0  0  0  0
   10.4234   -0.6310    0.9342 C   0  0  0  0  0
   11.9050   -0.6751    0.6414 C   0  0  0  0  0
   12.3879   -0.4841   -0.6602 C   0  0  0  0  0
   13.7609   -0.3767   -0.8969 C   0  0  0  0  0
   14.6643   -0.4691    0.1611 C   0  0  0  0  0
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   12.8269   -0.7957    1.6942 C   0  0  0  0  0
    8.7785   -4.7566    1.2317 C   0  0  0  0  0
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    7.9374   -5.8441    0.8708 N   0  0  0  0  0
    8.4013   -6.5742   -0.3196 C   0  0  0  0  0
    7.6436   -7.8591   -0.6501 C   0  0  0  0  0
    6.1196   -7.6611   -0.6618 C   0  0  0  0  0
    5.7534   -7.1659    0.7357 C   0  0  0  0  0
    6.4996   -5.8978    1.1544 C   0  0  0  0  0
    5.5975   -6.8421   -1.8378 C   0  0  0  0  0
    4.8013   -5.6949   -1.6908 C   0  0  0  0  0
    4.3520   -4.9728   -2.8001 C   0  0  0  0  0
    4.6585   -5.4045   -4.0844 C   0  0  0  0  0
    5.4055   -6.5647   -4.2586 C   0  0  0  0  0
    5.8672   -7.2768   -3.1474 C   0  0  0  0  0
    3.0679   -0.9030    8.9979 H   0  0  0  0  0
    3.8742    0.6137    8.3948 H   0  0  0  0  0
    5.3223   -2.0252    9.1614 H   0  0  0  0  0
    6.1169   -0.5029    8.5614 H   0  0  0  0  0
    3.9910   -2.2059    7.0691 H   0  0  0  0  0
    3.3126   -1.4062    4.9421 H   0  0  0  0  0
    7.0989   -4.6382    3.5059 H   0  0  0  0  0
    6.6341    1.7227    2.3488 H   0  0  0  0  0
   10.4004   -2.7410    0.7370 H   0  0  0  0  0
   10.3263   -0.1152    1.8965 H   0  0  0  0  0
    9.9224   -0.0145    0.1784 H   0  0  0  0  0
   11.6943   -0.3792   -1.4913 H   0  0  0  0  0
   14.1254   -0.2005   -1.9057 H   0  0  0  0  0
   15.7305   -0.3647   -0.0223 H   0  0  0  0  0
   14.9003   -0.7503    2.2830 H   0  0  0  0  0
   12.4748   -0.9340    2.7144 H   0  0  0  0  0
    9.4616   -6.8232   -0.1908 H   0  0  0  0  0
    8.3386   -5.8821   -1.1685 H   0  0  0  0  0
    8.0043   -8.2632   -1.6026 H   0  0  0  0  0
    7.8911   -8.6148    0.1085 H   0  0  0  0  0
    5.6540   -8.6517   -0.7738 H   0  0  0  0  0
    4.6719   -7.0177    0.8411 H   0  0  0  0  0
    6.0068   -7.9607    1.4528 H   0  0  0  0  0
    6.0416   -4.9985    0.7370 H   0  0  0  0  0
    6.3711   -5.8637    2.2340 H   0  0  0  0  0
    4.4947   -5.3294   -0.7167 H   0  0  0  0  0
    3.7551   -4.0754   -2.6552 H   0  0  0  0  0
    4.3045   -4.8451   -4.9458 H   0  0  0  0  0
    5.6271   -6.9199   -5.2615 H   0  0  0  0  0
    6.4333   -8.1898   -3.3197 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  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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 12 13  2  0  0  0
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 17 18  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
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 33 34  1  0  0  0
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 33 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
 38 39  1  0  0  0
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 39 40  2  0  0  0
 39 69  1  0  0  0
 40 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731138

>  <PubChem CID>
90312638

>  <Formula>
C29H30N6O4S

>  <Molecular Weight>
558.657000

>  <IUPAC Name>
N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1C(=O)NS(=O)(=O)C2=C3N=CC(=C(N3N=C2)NCC4=CC=CC=C4)C(=O)N5CCC(CC5)C6=CC=CC=C6

>  <Isomeric SMILES>
C1CC1C(=O)NS(=O)(=O)C2=C3N=CC(=C(N3N=C2)NCC4=CC=CC=C4)C(=O)N5CCC(CC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H30N6O4S/c36-28(23-11-12-23)33-40(38,39)25-19-32-35-26(30-17-20-7-3-1-4-8-20)24(18-31-27(25)35)29(37)34-15-13-22(14-16-34)21-9-5-2-6-10-21/h1-10,18-19,22-23,30H,11-17H2,(H,33,36)

>  <InChI Key>
JYWZIFJYQIQRTH-UHFFFAOYSA-N

