
 CHEMBL3732275

 71 76  0  0  0  0  0  0  0  0999 V2000
    1.4146    2.8773   -7.6806 C   0  0  0  0  0
    2.7665    2.2846   -8.0731 C   0  0  0  0  0
    2.7062    1.3161   -9.2705 C   0  0  0  0  0
    3.5955    2.1405  -10.0504 O   0  0  0  0  0
    3.5431    3.1885   -9.0575 C   0  0  0  0  0
    3.5917    1.8414   -6.8309 C   0  0  0  0  0
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    3.6105    0.7305   -3.9075 O   0  0  0  0  0
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   10.1728   -2.1121    0.3831 Cl  0  0  0  0  0
   12.0336    1.1820   -4.5601 Cl  0  0  0  0  0
    9.6909   -4.1631   -5.0485 C   0  0  0  0  0
    9.3560   -5.1623   -4.4029 O   0  0  0  0  0
   10.8763   -4.1450   -5.7862 N   0  0  0  0  0
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   12.8710   -4.6287   -7.8698 C   0  0  0  0  0
   12.9144   -5.4386   -6.5782 C   0  0  0  0  0
   11.5888   -5.4238   -5.8380 C   0  0  0  0  0
   12.0205   -5.2502   -8.9677 C   0  0  0  0  0
   12.6170   -6.1851   -9.8343 C   0  0  0  0  0
   11.8944   -6.7518  -10.8866 C   0  0  0  0  0
   10.5665   -6.3967  -11.0749 C   0  0  0  0  0
    9.9465   -5.4933  -10.2251 C   0  0  0  0  0
   10.6703   -4.9246   -9.1749 C   0  0  0  0  0
    9.8746   -6.9302  -12.0897 F   0  0  0  0  0
    0.8494    3.2171   -8.5558 H   0  0  0  0  0
    1.5458    3.7379   -7.0155 H   0  0  0  0  0
    0.8016    2.1359   -7.1572 H   0  0  0  0  0
    1.7324    1.2132   -9.7602 H   0  0  0  0  0
    3.1300    0.3199   -9.1149 H   0  0  0  0  0
    4.5478    3.4922   -8.7480 H   0  0  0  0  0
    3.0106    4.0656   -9.4399 H   0  0  0  0  0
    2.5977   -0.0382   -6.8320 H   0  0  0  0  0
    7.0853   -4.5644   -5.4202 H   0  0  0  0  0
    6.2081    1.8644   -4.7523 H   0  0  0  0  0
   10.0007   -0.1326   -5.1405 H   0  0  0  0  0
   12.7183    1.3728   -1.8245 H   0  0  0  0  0
   11.9728    0.0825    0.1515 H   0  0  0  0  0
    9.4671   -2.3592   -2.3404 H   0  0  0  0  0
   11.7394   -2.2809   -5.7832 H   0  0  0  0  0
   10.5407   -2.5217   -7.0560 H   0  0  0  0  0
   12.3755   -2.5751   -8.4078 H   0  0  0  0  0
   13.4306   -2.7528   -7.0359 H   0  0  0  0  0
   13.8963   -4.6003   -8.2682 H   0  0  0  0  0
   13.2176   -6.4751   -6.7699 H   0  0  0  0  0
   13.6840   -5.0108   -5.9210 H   0  0  0  0  0
   10.9077   -6.1482   -6.3035 H   0  0  0  0  0
   11.7496   -5.7718   -4.8095 H   0  0  0  0  0
   13.6600   -6.4682   -9.7038 H   0  0  0  0  0
   12.3610   -7.4612  -11.5621 H   0  0  0  0  0
    8.9055   -5.2315  -10.3852 H   0  0  0  0  0
   10.1503   -4.2240   -8.5321 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  5  1  0  0  0
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  2  6  1  0  0  0
  3  4  1  0  0  0
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  6  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3732275

>  <PubChem CID>
71179085

>  <Formula>
C29H27Cl2FN6O5S

>  <Molecular Weight>
661.530000

>  <IUPAC Name>
N-[7-(2,5-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-methyloxetane-3-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1(COC1)C(=O)NS(=O)(=O)C2=C3N=CC(=C(N3N=C2)NC4=C(C=CC(=C4)Cl)Cl)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CC1(COC1)C(=O)NS(=O)(=O)C2=C3N=CC(=C(N3N=C2)NC4=C(C=CC(=C4)Cl)Cl)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C29H27Cl2FN6O5S/c1-29(15-43-16-29)28(40)36-44(41,42)24-14-34-38-25(35-23-12-19(30)4-7-22(23)31)21(13-33-26(24)38)27(39)37-10-8-18(9-11-37)17-2-5-20(32)6-3-17/h2-7,12-14,18,35H,8-11,15-16H2,1H3,(H,36,40)

>  <InChI Key>
OWNNWIKYYQTZRS-UHFFFAOYSA-N

