
 CHEMBL1096182

 59 63  0  0  0  0  0  0  0  0999 V2000
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    1.3044    2.5568   -0.9690 C   0  0  0  0  0
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    7.9522    7.6606    1.2390 C   0  0  0  0  0
    8.0046    6.6943    2.2020 N   0  0  0  0  0
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    9.2692    9.3023    2.6772 C   0  0  0  0  0
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    7.4637   11.3427    2.0855 C   0  0  0  0  0
    7.2981   10.0707    1.5264 C   0  0  0  0  0
    8.7003   13.1338    3.6776 Cl  0  0  0  0  0
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    6.5664    8.2442   -2.2027 C   0  0  0  0  0
    7.5175   11.0706   -4.8579 Cl  0  0  0  0  0
    6.3965    2.8396    3.4322 C   0  0  0  0  0
    8.8497    2.4236    3.4969 C   0  0  0  0  0
   -0.0427    2.1619   -2.5731 H   0  0  0  0  0
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    5.0051    3.8624    0.9894 H   0  0  0  0  0
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    7.3777    1.6447    1.1907 H   0  0  0  0  0
    8.8093    2.6342    0.9505 H   0  0  0  0  0
    7.0774    5.6967   -1.3805 H   0  0  0  0  0
   10.2317   10.7557    3.9576 H   0  0  0  0  0
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  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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
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 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1096182

>  <PubChem CID>
24871527

>  <Formula>
C27H23Cl3N4O2

>  <Molecular Weight>
541.857000

>  <IUPAC Name>
N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=NN1)C(=O)NC2CC(OC3=C2C=C(C(=N3)C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)Cl)(C)C

>  <Isomeric SMILES>
CC1=CC(=NN1)C(=O)N[C@@H]2CC(OC3=C2C=C(C(=N3)C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)Cl)(C)C

>  <InChI Std. ID>
InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34)/t23-/m1/s1

>  <InChI Key>
IDUFEEHNNASCMH-HSZRJFAPSA-N

