
 CHEMBL3731832

 81 87  0  0  0  0  0  0  0  0999 V2000
    2.9239    5.1355    4.2408 C   0  0  0  0  0
    4.0352    4.3142    3.6567 C   0  0  0  0  0
    4.1043    4.1028    2.2716 C   0  0  0  0  0
    5.1288    3.3280    1.6984 C   0  0  0  0  0
    6.0878    2.7583    2.5562 C   0  0  0  0  0
    6.0504    3.0002    3.9324 C   0  0  0  0  0
    5.0286    3.7767    4.4799 C   0  0  0  0  0
    7.3466    1.7397    1.9474 Cl  0  0  0  0  0
    5.0878    2.9658    0.3152 N   0  0  0  0  0
    4.5689    3.8294   -0.6646 C   0  0  0  0  0
    3.3709    3.6773   -1.2826 C   0  0  0  0  0
    3.1067    4.6203   -2.4000 C   0  0  0  0  0
    3.7754    5.6921   -2.6971 N   0  0  0  0  0
    4.8801    5.9228   -1.9233 C   0  0  0  0  0
    5.6988    7.0132   -1.7381 C   0  0  0  0  0
    6.7596    6.5702   -0.9459 C   0  0  0  0  0
    6.5939    5.3125   -0.5421 N   0  0  0  0  0
    5.3593    4.9592   -1.0141 N   0  0  0  0  0
    5.5354    8.6007   -2.3156 S   0  0  0  0  0
    5.8564    9.4400   -1.1833 O   0  0  0  0  0
    6.3561    8.6280   -3.5107 O   0  0  0  0  0
    4.0002    8.9567   -2.8167 N   0  0  0  0  0
    2.8523    8.7338   -2.0771 C   0  0  0  0  0
    2.8380    8.1928   -0.9849 O   0  0  0  0  0
    1.7367    9.1762   -2.7288 N   0  0  0  0  0
    0.3875    8.9243   -2.2292 C   0  0  0  0  0
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    2.4412    2.5974   -0.8483 C   0  0  0  0  0
    2.9284    1.4992   -0.5655 O   0  0  0  0  0
    1.0828    2.8662   -0.6805 N   0  0  0  0  0
    0.2092    1.7417   -0.3240 C   0  0  0  0  0
   -0.8367    2.1322    0.7182 C   0  0  0  0  0
   -1.6476    3.3453    0.2606 C   0  0  0  0  0
   -0.7238    4.5006   -0.1249 C   0  0  0  0  0
    0.3732    4.0794   -1.0930 C   0  0  0  0  0
   -2.6592    3.7887    1.2723 C   0  0  0  0  0
   -2.4665    4.3171    2.5416 C   0  0  0  0  0
   -3.5849    4.7131    3.2769 C   0  0  0  0  0
   -4.8730    4.5707    2.7426 C   0  0  0  0  0
   -5.0554    4.0289    1.4685 C   0  0  0  0  0
   -3.9346    3.6478    0.7480 C   0  0  0  0  0
   -3.8530    3.0682   -0.6130 C   0  0  0  0  0
   -2.4368    2.9754   -0.9050 O   0  0  0  0  0
    2.0314    5.0923    3.6068 H   0  0  0  0  0
    3.2370    6.1788    4.3389 H   0  0  0  0  0
    2.6365    4.7524    5.2256 H   0  0  0  0  0
    3.3270    4.5289    1.6437 H   0  0  0  0  0
    6.8085    2.5739    4.5842 H   0  0  0  0  0
    5.0056    3.9460    5.5543 H   0  0  0  0  0
    4.6160    2.0505    0.2741 H   0  0  0  0  0
    2.2441    4.3651   -3.0381 H   0  0  0  0  0
    7.6443    7.1123   -0.6333 H   0  0  0  0  0
    3.9801    9.4063   -3.7183 H   0  0  0  0  0
    1.8527    9.5091   -3.6718 H   0  0  0  0  0
    0.4552    8.8428   -1.1361 H   0  0  0  0  0
   -0.0881   11.0485   -2.3231 H   0  0  0  0  0
   -1.4482    9.9858   -1.9402 H   0  0  0  0  0
   -1.7542   10.8218   -4.1929 H   0  0  0  0  0
   -0.1492   10.2886   -4.6972 H   0  0  0  0  0
   -1.0916    6.8101   -4.5470 H   0  0  0  0  0
    0.2503    7.9045   -4.8927 H   0  0  0  0  0
   -1.0327    7.3205   -2.1714 H   0  0  0  0  0
    0.5790    6.7983   -2.6800 H   0  0  0  0  0
    0.7917    0.9003    0.0655 H   0  0  0  0  0
   -0.2695    1.3963   -1.2479 H   0  0  0  0  0
   -1.4946    1.2717    0.8930 H   0  0  0  0  0
   -0.3307    2.3528    1.6672 H   0  0  0  0  0
   -1.3003    5.3115   -0.5894 H   0  0  0  0  0
   -0.2482    4.9184    0.7715 H   0  0  0  0  0
   -0.0436    3.8859   -2.0888 H   0  0  0  0  0
    1.0591    4.9217   -1.1717 H   0  0  0  0  0
   -1.4705    4.4367    2.9565 H   0  0  0  0  0
   -3.4567    5.1407    4.2686 H   0  0  0  0  0
   -5.7347    4.8881    3.3254 H   0  0  0  0  0
   -6.0537    3.9209    1.0557 H   0  0  0  0  0
   -4.2848    2.0640   -0.6540 H   0  0  0  0  0
   -4.3162    3.7139   -1.3639 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 52  1  0  0  0
  7 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
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 15 19  1  0  0  0
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 17 18  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
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 29 30  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
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 31 66  1  0  0  0
 31 67  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
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 35 69  1  0  0  0
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 37 38  1  0  0  0
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 46 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731832

>  <PubChem CID>
90312778

>  <Formula>
C32H34ClN7O6S

>  <Molecular Weight>
680.177000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=C(C=C1)Cl)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)NC4CCOCC4)C(=O)N5CCC6(CC5)C7=CC=CC=C7CO6

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)Cl)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)NC4CCOCC4)C(=O)N5CCC6(CC5)C7=CC=CC=C7CO6

>  <InChI Std. ID>
InChI=1S/C32H34ClN7O6S/c1-20-6-7-25(33)26(16-20)37-28-23(30(41)39-12-10-32(11-13-39)24-5-3-2-4-21(24)19-46-32)17-34-29-27(18-35-40(28)29)47(43,44)38-31(42)36-22-8-14-45-15-9-22/h2-7,16-18,22,37H,8-15,19H2,1H3,(H2,36,38,42)

>  <InChI Key>
FRQWNRPBELEKIX-UHFFFAOYSA-N

