
 CHEMBL1077831

 74 77  0  0  0  0  0  0  0  0999 V2000
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    4.4131    7.9886    2.7327 F   0  0  0  0  0
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    8.8912    1.1849    0.6973 H   0  0  0  0  0
    8.5473    0.5090   -0.9002 H   0  0  0  0  0
    2.6994   -1.1218   -4.1049 H   0  0  0  0  0
    1.8032   -3.2008   -3.0391 H   0  0  0  0  0
    2.6314   -3.8181   -0.7622 H   0  0  0  0  0
    4.2165    3.3082   -3.2324 H   0  0  0  0  0
    5.2054    5.3072   -4.2432 H   0  0  0  0  0
    9.1448    3.8190   -3.3527 H   0  0  0  0  0
    8.1820    1.7952   -2.4530 H   0  0  0  0  0
    9.6947    5.3758   -4.7181 H   0  0  0  0  0
    9.1497    6.9150   -5.3265 H   0  0  0  0  0
    4.4907    1.9666    3.5185 H   0  0  0  0  0
    3.5378    3.1573    2.7156 H   0  0  0  0  0
    4.3177    5.5574    2.5178 H   0  0  0  0  0
    7.4410    4.5522    6.2431 H   0  0  0  0  0
    6.3293    2.6990    5.0580 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1077831

>  <PubChem CID>
45101529

>  <Formula>
C30H27F7N4O5S

>  <Molecular Weight>
688.618000

>  <IUPAC Name>
N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCS(=O)(=O)CCN(C(C)C1=NC2=C(C=CC=N2)C(=O)N1C3=CC=C(C=C3)OCC(F)(F)F)C(=O)CC4=CC(=C(C=C4)F)C(F)(F)F

>  <Isomeric SMILES>
CCS(=O)(=O)CCN([C@H](C)C1=NC2=C(C=CC=N2)C(=O)N1C3=CC=C(C=C3)OCC(F)(F)F)C(=O)CC4=CC(=C(C=C4)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C30H27F7N4O5S/c1-3-47(44,45)14-13-40(25(42)16-19-6-11-24(31)23(15-19)30(35,36)37)18(2)27-39-26-22(5-4-12-38-26)28(43)41(27)20-7-9-21(10-8-20)46-17-29(32,33)34/h4-12,15,18H,3,13-14,16-17H2,1-2H3/t18-/m1/s1

>  <InChI Key>
KKZXIEYKPIMYPS-GOSISDBHSA-N

