
 CHEMBL70868

111114  0  0  0  0  0  0  0  0999 V2000
    4.0300    4.3332   -1.5389 C   0  0  0  0  0
    5.2854    5.1650   -1.7435 C   0  0  0  0  0
    5.1073    6.5987   -1.2390 C   0  0  0  0  0
    6.3812    7.4133   -1.4713 C   0  0  0  0  0
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    5.8545    9.8313   -1.8799 C   0  0  0  0  0
    4.3808   10.1459   -1.7521 C   0  0  0  0  0
    3.9293   11.0401   -0.7696 C   0  0  0  0  0
    2.5717   11.3364   -0.6415 C   0  0  0  0  0
    1.6459   10.7396   -1.4930 C   0  0  0  0  0
    2.0787    9.8522   -2.4765 C   0  0  0  0  0
    3.4386    9.5605   -2.6094 C   0  0  0  0  0
    6.6886    9.1714    0.3242 C   0  0  0  0  0
    6.7366   10.3522    0.6780 O   0  0  0  0  0
    7.1130    8.0993    1.3097 C   0  0  0  0  0
    8.6210    7.9013    1.2552 C   0  0  0  0  0
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   14.6061    6.0557    1.4726 N   0  0  0  0  0
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   13.2782    6.2634   -0.2912 N   0  0  0  0  0
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   12.2215   13.1799   -6.5597 N   0  0  0  0  0
   11.1234   14.0194   -6.4626 C   0  0  0  0  0
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    9.3042   18.4670   -3.6580 C   0  0  0  0  0
   14.7005    7.6407   -3.4789 F   0  0  0  0  0
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    5.5364    5.1764   -2.8108 H   0  0  0  0  0
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    4.8462    6.5880   -0.1750 H   0  0  0  0  0
    4.2636    7.0600   -1.7592 H   0  0  0  0  0
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    6.0912    9.5366   -2.9095 H   0  0  0  0  0
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    4.6394   11.5163   -0.0957 H   0  0  0  0  0
    2.2410   12.0323    0.1250 H   0  0  0  0  0
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    8.7601    6.6703    3.0256 H   0  0  0  0  0
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   14.0414   15.9813   -2.9808 H   0  0  0  0  0
   13.5549   14.7237   -5.0315 H   0  0  0  0  0
   12.7720   13.2217   -7.4090 H   0  0  0  0  0
    8.6481   14.3420   -4.4587 H   0  0  0  0  0
    8.8288   15.0257   -6.0734 H   0  0  0  0  0
   10.5761   16.6173   -5.1721 H   0  0  0  0  0
   10.3877   15.9334   -3.5780 H   0  0  0  0  0
    8.2070   17.4083   -5.1599 H   0  0  0  0  0
    8.1393   16.2862   -2.3076 H   0  0  0  0  0
    7.1264   15.7760   -3.6714 H   0  0  0  0  0
    6.9292   17.3868   -2.9901 H   0  0  0  0  0
    9.8313   18.2898   -2.7140 H   0  0  0  0  0
    8.5166   19.2049   -3.4710 H   0  0  0  0  0
   10.0133   18.9094   -4.3652 H   0  0  0  0  0
   15.6237    6.2907   -1.7100 H   0  0  0  0  0
   16.5694    5.7555   -0.3433 H   0  0  0  0  0
   16.6995    8.0114    0.5950 H   0  0  0  0  0
   15.5668    8.6436   -0.5865 H   0  0  0  0  0
   18.3330    7.4989   -1.2359 H   0  0  0  0  0
   17.8835    9.2134   -1.2093 H   0  0  0  0  0
   17.1852    8.1373   -2.4295 H   0  0  0  0  0
   12.1619    6.2763    3.6672 H   0  0  0  0  0
   13.8807    6.0829    3.9153 H   0  0  0  0  0
   11.9880    3.8192    3.0851 H   0  0  0  0  0
   12.6630    4.0855    4.7034 H   0  0  0  0  0
   13.7301    3.6544    3.3556 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL70868

>  <PubChem CID>
44311582

>  <Formula>
C43H55FN4O7S

>  <Molecular Weight>
790.992000

>  <IUPAC Name>
[4-[benzyl(butyl)amino]-4-oxobutyl] 5-ethyl-3-[[2-fluoro-4-[2-(3-methylbutoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate

>  <XlogP>
8.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCN(CC1=CC=CC=C1)C(=O)CCCOC(=O)C2=C(N=C(N2CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCC(C)C)F)CCC)CC

>  <Isomeric SMILES>
CCCCN(CC1=CC=CC=C1)C(=O)CCCOC(=O)C2=C(N=C(N2CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCC(C)C)F)CCC)CC

>  <InChI Std. ID>
InChI=1S/C43H55FN4O7S/c1-6-9-25-47(29-32-17-11-10-12-18-32)40(49)21-15-26-54-42(50)41-37(8-3)45-39(16-7-2)48(41)30-34-23-22-33(28-36(34)44)35-19-13-14-20-38(35)56(52,53)46-43(51)55-27-24-31(4)5/h10-14,17-20,22-23,28,31H,6-9,15-16,21,24-27,29-30H2,1-5H3,(H,46,51)

>  <InChI Key>
ATVZZAXDSVBSGX-UHFFFAOYSA-N

