
 CHEMBL3732876

 73 78  0  0  0  0  0  0  0  0999 V2000
    5.3036    2.3470   -0.3969 C   0  0  0  0  0
    6.7167    2.4802   -0.9301 C   0  0  0  0  0
    6.9553    3.8044   -1.4533 N   0  0  0  0  0
    7.9678    4.0774   -2.3191 C   0  0  0  0  0
    8.7502    3.2363   -2.7361 O   0  0  0  0  0
    8.0860    5.3866   -2.7640 N   0  0  0  0  0
    7.4771    6.7582   -2.0847 S   0  0  0  0  0
    7.6194    7.8339   -3.0372 O   0  0  0  0  0
    6.2113    6.4552   -1.4468 O   0  0  0  0  0
    8.4613    7.2482   -0.7870 C   0  0  0  0  0
    9.7130    6.8049   -0.4342 C   0  0  0  0  0
   10.5781    5.9149   -0.9959 N   0  0  0  0  0
   11.6597    5.6778   -0.3124 C   0  0  0  0  0
   12.0301    6.2291    1.0252 C   0  0  0  0  0
   11.2431    7.2564    1.4419 C   0  0  0  0  0
   10.0410    7.5036    0.7290 N   0  0  0  0  0
    9.0670    8.4021    1.0692 N   0  0  0  0  0
    8.1240    8.2371    0.1408 C   0  0  0  0  0
   11.4484    8.0979    2.5574 N   0  0  0  0  0
   12.2016    9.3225    2.4256 C   0  0  0  0  0
   12.7397    9.9313    3.5802 C   0  0  0  0  0
   13.3274   11.2090    3.4889 C   0  0  0  0  0
   13.3781   11.8808    2.2709 C   0  0  0  0  0
   12.8393   11.2990    1.1309 C   0  0  0  0  0
   12.2505   10.0327    1.2100 C   0  0  0  0  0
   14.0837   13.4474    2.1809 Cl  0  0  0  0  0
   12.6651    9.2794    4.9341 C   0  0  0  0  0
   13.2426    5.7656    1.7663 C   0  0  0  0  0
   13.8389    6.5466    2.5083 O   0  0  0  0  0
   13.7387    4.4680    1.5547 N   0  0  0  0  0
   12.9275    3.2592    1.3033 C   0  0  0  0  0
   13.7234    2.1694    0.5563 C   0  0  0  0  0
   15.0532    1.8690    1.2588 C   0  0  0  0  0
   15.8319    3.1708    1.4830 C   0  0  0  0  0
   14.9962    4.1804    2.2454 C   0  0  0  0  0
   15.9691    0.8703    0.6115 C   0  0  0  0  0
   16.4304    0.7851   -0.6935 C   0  0  0  0  0
   17.4590   -0.1196   -0.9778 C   0  0  0  0  0
   18.0135   -0.9173    0.0351 C   0  0  0  0  0
   17.5255   -0.8425    1.3408 C   0  0  0  0  0
   16.4963    0.0459    1.6040 C   0  0  0  0  0
   15.8534    0.3629    2.9036 C   0  0  0  0  0
   14.7656    1.2490    2.5449 O   0  0  0  0  0
    5.1288    1.3353   -0.0190 H   0  0  0  0  0
    4.5699    2.5531   -1.1835 H   0  0  0  0  0
    5.1242    3.0556    0.4186 H   0  0  0  0  0
    6.8967    1.7437   -1.7205 H   0  0  0  0  0
    7.4450    2.3020   -0.1317 H   0  0  0  0  0
    6.3381    4.5655   -1.1807 H   0  0  0  0  0
    8.8961    5.5494   -3.3553 H   0  0  0  0  0
   12.4097    5.0165   -0.7773 H   0  0  0  0  0
    7.2263    8.8437    0.1857 H   0  0  0  0  0
   10.5219    8.4446    2.8523 H   0  0  0  0  0
   13.7382   11.6826    4.3778 H   0  0  0  0  0
   12.8519   11.8297    0.1828 H   0  0  0  0  0
   11.8034    9.6340    0.3050 H   0  0  0  0  0
   11.7453    9.5852    5.4420 H   0  0  0  0  0
   13.5204    9.5746    5.5519 H   0  0  0  0  0
   12.6910    8.1885    4.8613 H   0  0  0  0  0
   12.0115    3.4886    0.7591 H   0  0  0  0  0
   12.6019    2.8836    2.2813 H   0  0  0  0  0
   13.1082    1.2625    0.4968 H   0  0  0  0  0
   13.9072    2.5039   -0.4729 H   0  0  0  0  0
   16.7532    2.9914    2.0511 H   0  0  0  0  0
   16.1278    3.5988    0.5160 H   0  0  0  0  0
   14.7524    3.8206    3.2521 H   0  0  0  0  0
   15.5927    5.0911    2.3620 H   0  0  0  0  0
   16.0421    1.4300   -1.4750 H   0  0  0  0  0
   17.8573   -0.1869   -1.9879 H   0  0  0  0  0
   18.8379   -1.5882   -0.1965 H   0  0  0  0  0
   17.9651   -1.4459    2.1285 H   0  0  0  0  0
   15.4387   -0.5218    3.3937 H   0  0  0  0  0
   16.5335    0.8950    3.5751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 50  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
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 26  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
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 27 58  1  0  0  0
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 28 30  1  0  0  0
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 30 31  1  0  0  0
 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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 34 35  1  0  0  0
 34 64  1  0  0  0
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 35 66  1  0  0  0
 35 67  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 38 39  2  0  0  0
 38 69  1  0  0  0
 39 40  1  0  0  0
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 40 41  2  0  0  0
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 42 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732876

>  <PubChem CID>
90312416

>  <Formula>
C29H30ClN7O5S

>  <Molecular Weight>
624.113000

>  <IUPAC Name>
1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)Cl)C)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)Cl)C)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C29H30ClN7O5S/c1-3-31-28(39)35-43(40,41)24-16-33-37-25(34-23-9-8-20(30)14-18(23)2)21(15-32-26(24)37)27(38)36-12-10-29(11-13-36)22-7-5-4-6-19(22)17-42-29/h4-9,14-16,34H,3,10-13,17H2,1-2H3,(H2,31,35,39)

>  <InChI Key>
IECLYUKXGMLLOE-UHFFFAOYSA-N

