
 CHEMBL1773281

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.1753   -0.5445    1.5988 C   0  0  0  0  0
    3.0386   -0.1684    0.1312 C   0  0  0  0  0
    3.6431    1.1365   -0.1266 N   0  0  0  0  0
    2.7936    2.3300    0.0178 C   0  0  0  0  0
    3.1129    3.1120    1.3154 C   0  0  0  0  0
    4.4794    3.8143    1.3270 C   0  0  0  0  0
    4.5454    4.9967    0.3672 C   0  0  0  0  0
    3.4372    5.9236    0.5461 N   0  0  0  0  0
    2.0973    5.3533    0.6307 C   0  0  0  0  0
    2.0338    4.1716    1.5986 C   0  0  0  0  0
    3.6475    7.2450    0.1748 C   0  0  0  0  0
    4.7495    7.7158   -0.0846 O   0  0  0  0  0
    2.4941    7.9692    0.1449 O   0  0  0  0  0
    2.6397    9.3851   -0.0621 C   0  0  0  0  0
    1.3600    9.8895   -0.7160 C   0  0  0  0  0
    2.8573   10.0488    1.2933 C   0  0  0  0  0
    4.8171    1.2507   -0.8631 C   0  0  0  0  0
    4.9985    2.3813   -1.6026 N   0  0  0  0  0
    6.1521    2.5989   -2.2517 C   0  0  0  0  0
    7.2432    1.8340   -2.2379 N   0  0  0  0  0
    7.0639    0.7132   -1.5099 C   0  0  0  0  0
    5.8947    0.3373   -0.8612 C   0  0  0  0  0
    6.2078   -0.9294   -0.3327 C   0  0  0  0  0
    7.4462   -1.3349   -0.6145 N   0  0  0  0  0
    8.0129   -0.2692   -1.2395 N   0  0  0  0  0
    9.4205   -0.1973   -1.4284 C   0  0  0  0  0
   10.2016   -1.3571   -1.4305 C   0  0  0  0  0
   11.5894   -1.2809   -1.5382 C   0  0  0  0  0
   12.2119   -0.0330   -1.6302 C   0  0  0  0  0
   11.4520    1.1348   -1.6382 C   0  0  0  0  0
   10.0594    1.0497   -1.5432 C   0  0  0  0  0
   13.9858   -0.0108   -1.7140 S   0  0  0  0  0
   14.4570   -0.6370   -0.4921 O   0  0  0  0  0
   14.3342   -0.5363   -3.0163 O   0  0  0  0  0
   14.4949    1.6856   -1.6675 C   0  0  0  0  0
    9.6547   -2.5787   -1.3763 F   0  0  0  0  0
    2.8078   -1.5618    1.7650 H   0  0  0  0  0
    2.5900    0.1281    2.2333 H   0  0  0  0  0
    4.2155   -0.4951    1.9349 H   0  0  0  0  0
    1.9733   -0.1498   -0.1303 H   0  0  0  0  0
    3.4659   -0.9518   -0.5035 H   0  0  0  0  0
    1.7449    2.0096    0.0737 H   0  0  0  0  0
    2.8293    2.9760   -0.8664 H   0  0  0  0  0
    3.1024    2.4007    2.1498 H   0  0  0  0  0
    5.2932    3.1123    1.1226 H   0  0  0  0  0
    4.6604    4.1892    2.3438 H   0  0  0  0  0
    5.4997    5.5174    0.5104 H   0  0  0  0  0
    4.5165    4.6759   -0.6765 H   0  0  0  0  0
    1.3782    6.1117    0.9577 H   0  0  0  0  0
    1.8043    5.0488   -0.3808 H   0  0  0  0  0
    2.1782    4.5500    2.6191 H   0  0  0  0  0
    1.0342    3.7220    1.5721 H   0  0  0  0  0
    3.4788    9.6038   -0.7337 H   0  0  0  0  0
    0.4824    9.6441   -0.1081 H   0  0  0  0  0
    1.2154    9.4061   -1.6878 H   0  0  0  0  0
    1.3925   10.9723   -0.8679 H   0  0  0  0  0
    2.0311    9.8183    1.9761 H   0  0  0  0  0
    2.9416   11.1351    1.1968 H   0  0  0  0  0
    3.7683    9.6706    1.7684 H   0  0  0  0  0
    6.2071    3.5132   -2.8343 H   0  0  0  0  0
    5.5821   -1.5964    0.2438 H   0  0  0  0  0
   12.1717   -2.1988   -1.5453 H   0  0  0  0  0
   11.8996    2.1214   -1.7025 H   0  0  0  0  0
    9.5021    1.9837   -1.5096 H   0  0  0  0  0
   14.1011    2.2074   -2.5414 H   0  0  0  0  0
   15.5883    1.7079   -1.6983 H   0  0  0  0  0
   14.1489    2.1446   -0.7407 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3 17  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
 23 24  2  0  0  0
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 26 31  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
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 29 32  1  0  0  0
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 31 64  1  0  0  0
 32 35  1  0  0  0
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 32 33  2  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773281

>  <PubChem CID>
54585040

>  <Formula>
C24H31FN6O4S

>  <Molecular Weight>
518.608000

>  <IUPAC Name>
propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN(CC1CCN(CC1)C(=O)OC(C)C)C2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
CCN(CC1CCN(CC1)C(=O)OC(C)C)C2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C24H31FN6O4S/c1-5-29(14-17-8-10-30(11-9-17)24(32)35-16(2)3)22-19-13-28-31(23(19)27-15-26-22)21-7-6-18(12-20(21)25)36(4,33)34/h6-7,12-13,15-17H,5,8-11,14H2,1-4H3

>  <InChI Key>
UTVCYBZANZGTEJ-UHFFFAOYSA-N

