
 CHEMBL3264746

 75 83  0  0  0  0  0  0  0  0999 V2000
    1.7260    4.5089    1.4891 C   0  0  0  0  0
    1.3606    2.7528    0.9842 C   0  0  0  0  0
    1.9666    2.1907   -0.7794 C   0  0  0  0  0
    2.0912    3.9355   -1.7003 C   0  0  0  0  0
    1.1159    4.1843   -0.7456 C   0  0  0  0  0
    2.7824    3.3794   -0.4719 C   0  0  0  0  0
    3.4640    3.4729    0.5733 O   0  0  0  0  0
    3.0557    2.4312   -1.5103 N   0  0  0  0  0
    2.9421    2.0282   -2.9582 C   0  0  0  0  0
    3.5720    0.6874   -3.2435 C   0  0  0  0  0
    2.8198   -0.4913   -3.1433 C   0  0  0  0  0
    3.4111   -1.7311   -3.3892 C   0  0  0  0  0
    4.7604   -1.8067   -3.7296 C   0  0  0  0  0
    5.5200   -0.6426   -3.8265 C   0  0  0  0  0
    4.9291    0.5977   -3.5866 C   0  0  0  0  0
    0.9050    5.5226   -0.4764 O   0  0  0  0  0
    2.1462    5.6704    0.2020 C   0  0  0  0  0
    3.1376    5.3015   -1.1157 C   0  0  0  0  0
    3.1189    6.4044   -2.1967 C   0  0  0  0  0
    2.2065    7.5683   -1.8312 C   0  0  0  0  0
    2.4748    8.1278   -0.5050 N   0  0  0  0  0
    2.5988    7.0945    0.5926 C   0  0  0  0  0
    4.0429    6.9258    1.1541 C   0  0  0  0  0
    5.0588    6.1229    0.3282 C   0  0  0  0  0
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    5.5555    3.9597   -0.7033 C   0  0  0  0  0
    6.8859    4.0911   -0.2795 C   0  0  0  0  0
    7.3244    5.2175    0.3962 C   0  0  0  0  0
    6.4006    6.1947    0.7550 C   0  0  0  0  0
    7.7852    3.0805   -0.4970 O   0  0  0  0  0
    5.2620    2.6445   -1.1235 O   0  0  0  0  0
    4.6686    1.6081   -0.1154 C   0  0  0  0  0
    3.0604    1.1535   -0.1559 O   0  0  0  0  0
    3.5222    9.1703   -0.4974 C   0  0  0  0  0
    3.3287   10.3462   -1.4759 C   0  0  0  0  0
    4.4084   11.3941   -1.3133 C   0  0  0  0  0
    5.6566   11.2262   -1.9326 C   0  0  0  0  0
    6.6531   12.1927   -1.7873 C   0  0  0  0  0
    6.4139   13.3297   -1.0196 C   0  0  0  0  0
    5.1806   13.4992   -0.3921 C   0  0  0  0  0
    4.1821   12.5341   -0.5356 C   0  0  0  0  0
    2.5012    4.4951    2.2653 H   0  0  0  0  0
    0.7940    4.8547    1.9565 H   0  0  0  0  0
    0.2700    2.6173    1.0002 H   0  0  0  0  0
    1.8120    2.0931    1.7376 H   0  0  0  0  0
    1.6423    4.0656   -2.7006 H   0  0  0  0  0
    0.2135    3.6034   -0.9753 H   0  0  0  0  0
    3.4564    2.7977   -3.5491 H   0  0  0  0  0
    1.8944    2.0206   -3.2887 H   0  0  0  0  0
    1.7699   -0.4528   -2.8619 H   0  0  0  0  0
    2.8213   -2.6396   -3.3059 H   0  0  0  0  0
    5.2217   -2.7739   -3.9121 H   0  0  0  0  0
    6.5754   -0.7018   -4.0825 H   0  0  0  0  0
    5.5361    1.4976   -3.6528 H   0  0  0  0  0
    2.7978    5.9865   -3.1573 H   0  0  0  0  0
    4.1291    6.7936   -2.3796 H   0  0  0  0  0
    2.2629    8.3201   -2.6232 H   0  0  0  0  0
    1.1559    7.2661   -1.8853 H   0  0  0  0  0
    1.9526    7.4579    1.4003 H   0  0  0  0  0
    4.4769    7.8896    1.4394 H   0  0  0  0  0
    3.9500    6.3834    2.1065 H   0  0  0  0  0
    8.3533    5.2827    0.7341 H   0  0  0  0  0
    6.7159    6.9853    1.4345 H   0  0  0  0  0
    7.2934    2.4215   -1.0233 H   0  0  0  0  0
    4.9150    1.8574    0.9245 H   0  0  0  0  0
    5.1653    0.6645   -0.3618 H   0  0  0  0  0
    4.5015    8.7243   -0.7035 H   0  0  0  0  0
    3.5592    9.6043    0.5108 H   0  0  0  0  0
    2.3407   10.8020   -1.3298 H   0  0  0  0  0
    3.3644   10.0115   -2.5175 H   0  0  0  0  0
    5.8584   10.3432   -2.5361 H   0  0  0  0  0
    7.6142   12.0585   -2.2742 H   0  0  0  0  0
    7.1876   14.0843   -0.9092 H   0  0  0  0  0
    4.9940   14.3857    0.2089 H   0  0  0  0  0
    3.2247   12.6802   -0.0406 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
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  2 45  1  0  0  0
  3  8  1  0  0  0
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  3  4  1  0  0  0
  4  5  1  0  0  0
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  8  9  1  0  0  0
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  9 49  1  0  0  0
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 19 20  1  0  0  0
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 23 24  1  0  0  0
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 24 29  1  0  0  0
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 31 32  1  0  0  0
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 35 36  1  0  0  0
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 36 37  2  0  0  0
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 40 74  1  0  0  0
 41 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3264746

>  <PubChem CID>
90655827

>  <Formula>
C34H34N2O5

>  <Molecular Weight>
550.655000

>  <IUPAC Name>


>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC23C4C(C(=O)N2CC5=CC=CC=C5)OC16C47CCN(C6CC8=C7C(=C(C=C8)O)OCO3)CCC9=CC=CC=C9

>  <Isomeric SMILES>
C1C[C@]23[C@H]4[C@@H](C(=O)N2CC5=CC=CC=C5)O[C@]16[C@]47CCN([C@@H]6CC8=C7C(=C(C=C8)O)OCO3)CCC9=CC=CC=C9

>  <InChI Std. ID>
InChI=1S/C34H34N2O5/c37-25-12-11-24-19-26-33-14-15-34-30(29(41-33)31(38)36(34)20-23-9-5-2-6-10-23)32(33,27(24)28(25)39-21-40-34)16-18-35(26)17-13-22-7-3-1-4-8-22/h1-12,26,29-30,37H,13-21H2/t26-,29+,30+,32+,33-,34+/m1/s1

>  <InChI Key>
BOWOPEVIHUYMAZ-KRGIVBCISA-N

