
 CHEMBL3414838

 74 76  0  0  0  0  0  0  0  0999 V2000
    2.4042    0.5473    1.1694 C   0  0  0  0  0
    3.8183   -0.0486    1.2600 N   0  0  0  0  0
    3.8556   -1.0290    2.4121 C   0  0  0  0  0
    4.2264   -0.6775   -0.0794 C   0  0  0  0  0
    3.2612   -1.7710   -0.5341 C   0  0  0  0  0
    3.6992   -2.4296   -1.8459 C   0  0  0  0  0
    2.6717   -3.4463   -2.3571 C   0  0  0  0  0
    2.5268   -4.5818   -1.4704 N   0  0  0  0  0
    1.6112   -4.6362   -0.4480 C   0  0  0  0  0
    0.8265   -3.7223   -0.2043 O   0  0  0  0  0
    1.6808   -5.8553    0.4075 C   0  0  0  0  0
    0.8459   -5.9620    1.4514 C   0  0  0  0  0
    0.8039   -6.9893    2.3893 N   0  0  0  0  0
    1.7633   -8.0300    2.3036 C   0  0  0  0  0
    2.6441   -8.0693    1.2013 C   0  0  0  0  0
    2.6345   -6.9688    0.2070 C   0  0  0  0  0
    3.4261   -6.9683   -0.7338 O   0  0  0  0  0
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    1.2621   -9.0419    4.4162 F   0  0  0  0  0
   -0.3938   -7.1637    3.2474 C   0  0  0  0  0
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    4.7544    1.1539    1.5610 C   0  0  0  0  0
    6.1466    0.7305    1.7611 C   0  0  0  0  0
    7.3104    0.4735    1.9274 C   0  0  0  0  0
    8.7504    0.2614    2.1206 C   0  0  0  0  0
    9.4285    1.5053    1.8904 O   0  0  0  0  0
   10.3688    1.5416    0.9366 C   0  0  0  0  0
   10.7529    0.5583    0.1984 N   0  0  0  0  0
   11.7940    1.0589   -0.6197 O   0  0  0  0  0
   11.8032    2.4893   -0.5098 C   0  0  0  0  0
   11.0570    2.8285    0.7541 C   0  0  0  0  0
    2.7821    4.2228    1.3121 Br  0  0  0  0  0
    2.3500    1.1754    0.2775 H   0  0  0  0  0
    2.2022    1.1056    2.0870 H   0  0  0  0  0
    1.6834   -0.2721    1.0980 H   0  0  0  0  0
    3.7064   -0.4805    3.3473 H   0  0  0  0  0
    4.8202   -1.5439    2.4156 H   0  0  0  0  0
    3.0488   -1.7570    2.2885 H   0  0  0  0  0
    5.2318   -1.0944    0.0461 H   0  0  0  0  0
    4.2687    0.1294   -0.8204 H   0  0  0  0  0
    2.2593   -1.3560   -0.6821 H   0  0  0  0  0
    3.1987   -2.5384    0.2415 H   0  0  0  0  0
    4.6693   -2.9212   -1.7041 H   0  0  0  0  0
    3.8356   -1.6570   -2.6122 H   0  0  0  0  0
    2.9982   -3.8408   -3.3250 H   0  0  0  0  0
    1.6966   -2.9677   -2.4990 H   0  0  0  0  0
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    0.1023   -5.1872    1.6343 H   0  0  0  0  0
    4.2158   -9.1325    0.1460 H   0  0  0  0  0
    4.3754  -10.9438    1.8241 H   0  0  0  0  0
    2.9487  -10.8461    3.8637 H   0  0  0  0  0
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   -0.7698   -9.8881    3.5440 H   0  0  0  0  0
   -2.3904  -11.3284    2.3927 H   0  0  0  0  0
   -4.0202  -10.3545    0.7977 H   0  0  0  0  0
   -4.0083   -7.9152    0.3512 H   0  0  0  0  0
   -2.3630   -6.4538    1.4630 H   0  0  0  0  0
    4.3807    1.6364    2.4696 H   0  0  0  0  0
    4.6906    1.8305    0.7055 H   0  0  0  0  0
    9.1052   -0.5534    1.4818 H   0  0  0  0  0
    8.9493   -0.0258    3.1589 H   0  0  0  0  0
   11.3176    2.9097   -1.3967 H   0  0  0  0  0
   12.8386    2.8417   -0.4790 H   0  0  0  0  0
   10.3669    3.6646    0.6241 H   0  0  0  0  0
   11.7286    3.0117    1.5966 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 44  1  0  0  0
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  3 46  1  0  0  0
  4  5  1  0  0  0
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  5 50  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 11 16  1  0  0  0
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 13 23  1  0  0  0
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 32 33  1  0  0  0
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 34 35  1  0  0  0
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 38 71  1  0  0  0
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 39 73  1  0  0  0
 39 74  1  0  0  0
M  CHG  2   2   1  40  -1
M  END

>  <Chemical Name>
CHEMBL3414838

>  <PubChem CID>
118732888

>  <Formula>
C30H34BrFN4O4

>  <Molecular Weight>
613.528000

>  <IUPAC Name>
4-[(1-benzyl-8-fluoro-4-oxoquinoline-3-carbonyl)amino]butyl-[4-(4,5-dihydro-1,2-oxazol-3-yloxy)but-2-ynyl]-dimethylazanium;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C[N+](C)(CCCCNC(=O)C1=CN(C2=C(C1=O)C=CC=C2F)CC3=CC=CC=C3)CC#CCOC4=NOCC4.[Br-]

>  <Isomeric SMILES>
C[N+](C)(CCCCNC(=O)C1=CN(C2=C(C1=O)C=CC=C2F)CC3=CC=CC=C3)CC#CCOC4=NOCC4.[Br-]

>  <InChI Std. ID>
InChI=1S/C30H33FN4O4.BrH/c1-35(2,18-8-9-19-38-27-15-20-39-33-27)17-7-6-16-32-30(37)25-22-34(21-23-11-4-3-5-12-23)28-24(29(25)36)13-10-14-26(28)31;/h3-5,10-14,22H,6-7,15-21H2,1-2H3;1H

>  <InChI Key>
ANTDPPIJLQNELK-UHFFFAOYSA-N

