
 CHEMBL125835

 69 72  0  0  0  0  0  0  0  0999 V2000
    0.6799    0.8167   -1.9306 C   0  0  0  0  0
    1.9426    0.4775   -1.1548 C   0  0  0  0  0
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    4.8313    3.5876   -8.0585 O   0  0  0  0  0
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   11.0482    9.0830    0.8458 S   0  0  0  0  0
    9.3556    8.7943    0.7887 C   0  0  0  0  0
    8.9481    8.0057   -0.1838 N   0  0  0  0  0
    8.4571    9.4270    1.7924 C   0  0  0  0  0
   11.8759    2.2929   -0.9641 C   0  0  0  0  0
   12.6784    2.4927    0.1890 O   0  0  0  0  0
   13.7038    1.5110    0.2707 C   0  0  0  0  0
    0.0891   -0.0878   -2.1064 H   0  0  0  0  0
    0.9253    1.2542   -2.9038 H   0  0  0  0  0
    0.0577    1.5289   -1.3799 H   0  0  0  0  0
    2.5327   -0.2411   -1.7352 H   0  0  0  0  0
    1.6693   -0.0120   -0.2130 H   0  0  0  0  0
    2.2044    2.4101   -0.2250 H   0  0  0  0  0
    2.9673    2.2667   -1.7960 H   0  0  0  0  0
    4.6012    0.5600   -0.7224 H   0  0  0  0  0
    3.8818    0.9562    0.8161 H   0  0  0  0  0
    5.8348    5.2463    1.4400 H   0  0  0  0  0
    6.1527    1.1131   -1.8770 H   0  0  0  0  0
    7.6401    1.9702   -1.7809 H   0  0  0  0  0
    8.2878    3.5875   -3.4823 H   0  0  0  0  0
    7.9907    4.3189   -5.7822 H   0  0  0  0  0
    4.0312    2.6016   -5.8230 H   0  0  0  0  0
    4.3166    1.8892   -3.4925 H   0  0  0  0  0
    8.2046    3.7737   -9.7004 H   0  0  0  0  0
    6.4806    4.1454   -9.9286 H   0  0  0  0  0
    7.0154    2.4690   -9.5424 H   0  0  0  0  0
    7.3314    5.8351   -1.1759 H   0  0  0  0  0
    8.8247    6.7827   -2.5250 H   0  0  0  0  0
   10.5556    6.7874   -2.8430 H   0  0  0  0  0
   12.2385    7.8533   -0.9153 H   0  0  0  0  0
    7.4896    8.9159    1.8124 H   0  0  0  0  0
    8.2829   10.4774    1.5388 H   0  0  0  0  0
    8.8829    9.3752    2.7997 H   0  0  0  0  0
   12.4983    2.3352   -1.8643 H   0  0  0  0  0
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   14.2929    1.6986    1.1734 H   0  0  0  0  0
   14.3661    1.5761   -0.5979 H   0  0  0  0  0
   13.2701    0.5086    0.3377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 44  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL125835

>  <PubChem CID>
10482340

>  <Formula>
C27H31N5O5S

>  <Molecular Weight>
537.635000

>  <IUPAC Name>
methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)OC)C=C3C(=O)N(C(=O)N3CC4=CSC(=N4)C)COC

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)OC)/C=C\3/C(=O)N(C(=O)N3CC4=CSC(=N4)C)COC

>  <InChI Std. ID>
InChI=1S/C27H31N5O5S/c1-5-6-7-24-28-13-22(30(24)14-19-8-10-20(11-9-19)26(34)37-4)12-23-25(33)32(17-36-3)27(35)31(23)15-21-16-38-18(2)29-21/h8-13,16H,5-7,14-15,17H2,1-4H3/b23-12-

>  <InChI Key>
APFZDDCRSZUWSL-FMCGGJTJSA-N

