
 CHEMBL2017869

 79 83  0  0  0  0  0  0  0  0999 V2000
    4.0429   -1.4843    0.5641 C   0  0  0  0  0
    5.1487   -0.9636   -0.7340 S   0  0  0  0  0
    6.5106   -1.0780   -0.2658 O   0  0  0  0  0
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    4.6046    3.5784   -1.1361 C   0  0  0  0  0
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    5.3508    1.5611    0.2126 C   0  0  0  0  0
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   10.8982   15.8619    2.1901 C   0  0  0  0  0
   11.4532   17.1425    2.3412 C   0  0  0  0  0
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    2.7902    9.2343    1.5883 C   0  0  0  0  0
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    3.0164   -1.2733    0.2573 H   0  0  0  0  0
    4.2899   -0.9679    1.4918 H   0  0  0  0  0
    4.1710   -2.5608    0.6986 H   0  0  0  0  0
    4.6106    0.6408   -2.9747 H   0  0  0  0  0
    6.0710    1.4431   -2.3614 H   0  0  0  0  0
    4.4309    3.0802   -3.2384 H   0  0  0  0  0
    3.1629    2.4010   -2.2079 H   0  0  0  0  0
    3.8396    4.3607   -1.1763 H   0  0  0  0  0
    5.0356    3.5237    1.0021 H   0  0  0  0  0
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    6.4179    1.7271    0.0238 H   0  0  0  0  0
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    4.3281    5.8215    0.0930 H   0  0  0  0  0
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    8.1666    5.2391   -1.7386 H   0  0  0  0  0
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    6.9364    9.4332    1.6110 H   0  0  0  0  0
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    9.9836   10.0530    0.8640 H   0  0  0  0  0
   11.7223   11.4265    0.9030 H   0  0  0  0  0
   11.9060   11.2171   -0.8127 H   0  0  0  0  0
   11.7832   13.4005   -0.6830 H   0  0  0  0  0
    9.5894   14.1011   -1.7170 H   0  0  0  0  0
   10.2935   12.6241   -2.3544 H   0  0  0  0  0
    7.9046   12.9239   -0.5278 H   0  0  0  0  0
    7.9977   12.1491   -2.1011 H   0  0  0  0  0
    8.6906   13.7931    3.7376 H   0  0  0  0  0
    8.3504   14.9075    2.4038 H   0  0  0  0  0
   11.0327   14.5983    3.8954 H   0  0  0  0  0
    9.8800   15.9351    4.0834 H   0  0  0  0  0
   11.4082   17.6515    3.3017 H   0  0  0  0  0
   12.4953   18.7638    1.3855 H   0  0  0  0  0
   12.6043   17.6163   -0.8086 H   0  0  0  0  0
   11.6561   15.4013   -1.1032 H   0  0  0  0  0
    3.0998    7.1793    1.1448 H   0  0  0  0  0
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    3.0896   10.2294    1.2476 H   0  0  0  0  0
    2.9983    9.1659    2.6606 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2017869

>  <PubChem CID>
57519948

>  <Formula>
C30H38FN3O6S

>  <Molecular Weight>
587.707000

>  <IUPAC Name>
1-[1-[2-[2-(2-fluoroethoxy)-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)N1CCC(CC1)OC2=CC(=C(C=C2)CC(=O)N3CCC(CC3)N4C(=O)CCC5=CC=CC=C54)OCCF

>  <Isomeric SMILES>
CS(=O)(=O)N1CCC(CC1)OC2=CC(=C(C=C2)CC(=O)N3CCC(CC3)N4C(=O)CCC5=CC=CC=C54)OCCF

>  <InChI Std. ID>
InChI=1S/C30H38FN3O6S/c1-41(37,38)33-17-12-25(13-18-33)40-26-8-6-23(28(21-26)39-19-14-31)20-30(36)32-15-10-24(11-16-32)34-27-5-3-2-4-22(27)7-9-29(34)35/h2-6,8,21,24-25H,7,9-20H2,1H3

>  <InChI Key>
SYRRIFTXJYXCIX-UHFFFAOYSA-N

