
 CHEMBL3112979

 63 69  0  0  0  0  0  0  0  0999 V2000
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    0.3307   -1.7806    0.6740 H   0  0  0  0  0
    2.8636    1.3004   -0.9330 H   0  0  0  0  0
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    4.8013   -2.6203   -0.8332 H   0  0  0  0  0
    7.6355    0.3752    0.4598 H   0  0  0  0  0
    5.9555    2.1148    2.5550 H   0  0  0  0  0
    6.7847    3.0046   -0.3267 H   0  0  0  0  0
    7.1070    3.8986    1.2237 H   0  0  0  0  0
    4.6279    4.0166    1.6604 H   0  0  0  0  0
    4.3203    3.1224    0.1118 H   0  0  0  0  0
   11.3856   -1.9601   -1.3074 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3112979

>  <PubChem CID>
76332169

>  <Formula>
C28H25ClN4O4S

>  <Molecular Weight>
549.042000

>  <IUPAC Name>
5-[2-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxy]-6-cyclopropylpyridin-4-yl]-3-cyclopropyl-1,2,4-oxadiazole

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2=C(C=C(C=C2)OC3=CC(=CC(=N3)C4CC4)C5=NC(=NO5)C6CC6)N(C1)S(=O)(=O)C7=CC=C(C=C7)Cl

>  <Isomeric SMILES>
C1CC2=C(C=C(C=C2)OC3=CC(=CC(=N3)C4CC4)C5=NC(=NO5)C6CC6)N(C1)S(=O)(=O)C7=CC=C(C=C7)Cl

>  <InChI Std. ID>
InChI=1S/C28H25ClN4O4S/c29-21-8-11-23(12-9-21)38(34,35)33-13-1-2-18-7-10-22(16-25(18)33)36-26-15-20(14-24(30-26)17-3-4-17)28-31-27(32-37-28)19-5-6-19/h7-12,14-17,19H,1-6,13H2

>  <InChI Key>
BMBHHJOJERDYIV-UHFFFAOYSA-N

