
 CHEMBL2017867

 80 84  0  0  0  0  0  0  0  0999 V2000
    8.2382    0.3612   -6.3511 C   0  0  0  0  0
    6.7309    0.6877   -5.4599 S   0  0  0  0  0
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    2.3237    9.4945    4.7666 I   0  0  0  0  0
    8.9203   -0.1861   -5.6967 H   0  0  0  0  0
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    7.2683   12.6888    3.9316 H   0  0  0  0  0
    8.7374   13.4325    3.3914 H   0  0  0  0  0
    7.3448   15.0516    2.9045 H   0  0  0  0  0
    7.0231   15.1573    0.4002 H   0  0  0  0  0
    8.5764   14.5188    0.9132 H   0  0  0  0  0
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    7.8695   13.0739   -0.8216 H   0  0  0  0  0
    2.8979   12.0310    2.2705 H   0  0  0  0  0
    3.2446   13.2957    1.0845 H   0  0  0  0  0
    2.8065   13.6938    4.1095 H   0  0  0  0  0
    1.6619   14.1116    2.8183 H   0  0  0  0  0
    1.6498   16.4777    3.3964 H   0  0  0  0  0
    2.7691   18.6691    3.2070 H   0  0  0  0  0
    5.1727   18.7790    2.6113 H   0  0  0  0  0
    6.4503   16.7561    2.2194 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2017867

>  <PubChem CID>
70685417

>  <Formula>
C31H38IN3O6S

>  <Molecular Weight>
707.624000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+

>  <InChI Key>
ZJWAEMNLDJQLSS-SYZQJQIISA-N

