
 CHEMBL1672884

114120  0  0  0  0  0  0  0  0999 V2000
    7.5519  -19.5097   17.1552 C   0  0  0  0  0
    7.9095  -20.2052   15.9083 N   0  0  0  0  0
    9.1068  -19.6675   15.2273 C   0  0  0  0  0
    9.0525  -19.7943   13.7513 C   0  0  0  0  0
    8.1370  -19.3212   12.8340 C   0  0  0  0  0
    8.6305  -19.7441   11.6369 N   0  0  0  0  0
    9.7907  -20.4069   11.7903 N   0  0  0  0  0
   10.0640  -20.4377   13.0844 N   0  0  0  0  0
    8.1157  -19.4809   10.3123 C   0  0  0  0  0
    9.2002  -18.9403    9.3915 C   0  0  0  0  0
    8.6350  -18.5012    8.1515 O   0  0  0  0  0
    9.6787  -18.0810    7.2699 C   0  0  0  0  0
    9.1087  -17.4736    5.9957 C   0  0  0  0  0
   10.2082  -17.0227    5.2073 O   0  0  0  0  0
    9.7948  -16.2595    4.0784 C   0  0  0  0  0
   11.0423  -15.8285    3.3168 C   0  0  0  0  0
   10.6797  -14.9927    2.2195 O   0  0  0  0  0
   11.8155  -14.7071    1.3985 C   0  0  0  0  0
   11.3804  -13.8546    0.2048 C   0  0  0  0  0
   12.3581  -13.7905   -0.8374 O   0  0  0  0  0
   12.7185  -14.9833   -1.4125 C   0  0  0  0  0
   14.1033  -15.1348   -1.5698 C   0  0  0  0  0
   14.6513  -16.3010   -2.1217 C   0  0  0  0  0
   13.7822  -17.3138   -2.5420 C   0  0  0  0  0
   12.3987  -17.1486   -2.4363 C   0  0  0  0  0
   11.8532  -15.9999   -1.8408 C   0  0  0  0  0
   10.4967  -15.8193   -1.7584 O   0  0  0  0  0
    9.8735  -16.7822   -0.9039 C   0  0  0  0  0
   11.6288  -18.1805   -2.9068 O   0  0  0  0  0
   10.9194  -17.8091   -4.0910 C   0  0  0  0  0
   16.1459  -16.4688   -2.2474 C   0  0  0  0  0
   16.7996  -15.6046   -3.2880 C   0  0  0  0  0
   17.3991  -14.4100   -3.1598 C   0  0  0  0  0
   17.9403  -14.0915   -4.4991 C   0  0  0  0  0
   18.5431  -13.0752   -4.8052 O   0  0  0  0  0
   17.6939  -15.1090   -5.3572 O   0  0  0  0  0
   16.9091  -16.0871   -4.6943 C   0  0  0  0  0
   15.6104  -16.2337   -5.4761 C   0  0  0  0  0
   15.4299  -17.2709   -6.4075 C   0  0  0  0  0
   14.2553  -17.3682   -7.1613 C   0  0  0  0  0
   13.2339  -16.4313   -7.0144 C   0  0  0  0  0
   13.3914  -15.3969   -6.0971 C   0  0  0  0  0
   14.5720  -15.2902   -5.3520 C   0  0  0  0  0
   12.1357  -16.6408   -7.8014 O   0  0  0  0  0
   11.2493  -15.5372   -7.9497 C   0  0  0  0  0
   17.6550  -17.2919   -4.6735 O   0  0  0  0  0
   17.5089  -13.5083   -2.0060 C   0  0  0  0  0
   17.8935  -13.9622   -0.7357 C   0  0  0  0  0
   17.9456  -13.0493    0.3003 C   0  0  0  0  0
   17.6639  -11.7177    0.1141 C   0  0  0  0  0
   17.3133  -11.2228   -1.1187 C   0  0  0  0  0
   17.2314  -12.1295   -2.1817 C   0  0  0  0  0
   17.7799  -10.9945    1.2586 O   0  0  0  0  0
   18.1485  -12.0274    2.1951 C   0  0  0  0  0
   18.2696  -13.3331    1.5909 O   0  0  0  0  0
    7.5449  -21.8569   15.8015 S   0  0  0  0  0
    6.3144  -22.0722   16.5351 O   0  0  0  0  0
    7.6517  -22.2717   14.4214 O   0  0  0  0  0
    8.7908  -22.7770   16.6904 C   0  0  0  0  0
    8.7105  -24.1768   16.5987 C   0  0  0  0  0
    9.6399  -24.9783   17.2631 C   0  0  0  0  0
   10.6483  -24.3788   18.0065 C   0  0  0  0  0
   10.7404  -22.9939   18.1016 C   0  0  0  0  0
    9.8050  -22.1858   17.4476 C   0  0  0  0  0
   11.5435  -25.1430   18.6447 F   0  0  0  0  0
    6.5590  -19.8048   17.5085 H   0  0  0  0  0
    7.5019  -18.4299   16.9773 H   0  0  0  0  0
    8.2820  -19.6930   17.9448 H   0  0  0  0  0
   10.0159  -20.1375   15.6094 H   0  0  0  0  0
    9.2044  -18.5985   15.4575 H   0  0  0  0  0
    7.2180  -18.7642   12.9356 H   0  0  0  0  0
    7.2899  -18.7648   10.3963 H   0  0  0  0  0
    7.6986  -20.4163    9.9237 H   0  0  0  0  0
    9.9472  -19.7188    9.1920 H   0  0  0  0  0
    9.7058  -18.0905    9.8676 H   0  0  0  0  0
   10.3158  -18.9375    7.0168 H   0  0  0  0  0
   10.3125  -17.3366    7.7686 H   0  0  0  0  0
    8.4422  -16.6397    6.2441 H   0  0  0  0  0
    8.5288  -18.2198    5.4403 H   0  0  0  0  0
    9.2284  -15.3788    4.4020 H   0  0  0  0  0
    9.1464  -16.8610    3.4304 H   0  0  0  0  0
   11.5726  -16.7206    2.9603 H   0  0  0  0  0
   11.7214  -15.2852    3.9847 H   0  0  0  0  0
   12.2668  -15.6504    1.0751 H   0  0  0  0  0
   12.5716  -14.1667    1.9813 H   0  0  0  0  0
   11.2459  -12.8263    0.5637 H   0  0  0  0  0
   10.3938  -14.1288   -0.1762 H   0  0  0  0  0
   14.7547  -14.3334   -1.2277 H   0  0  0  0  0
   14.1708  -18.2293   -2.9830 H   0  0  0  0  0
   10.5009  -17.0517   -0.0467 H   0  0  0  0  0
    9.5917  -17.6766   -1.4642 H   0  0  0  0  0
    8.9538  -16.3320   -0.5172 H   0  0  0  0  0
    9.8500  -17.9551   -3.9146 H   0  0  0  0  0
   11.2275  -18.4817   -4.8978 H   0  0  0  0  0
   11.0887  -16.7758   -4.4137 H   0  0  0  0  0
   16.3818  -17.5220   -2.4495 H   0  0  0  0  0
   16.5778  -16.2967   -1.2573 H   0  0  0  0  0
   16.2042  -18.0174   -6.5688 H   0  0  0  0  0
   14.1433  -18.1758   -7.8808 H   0  0  0  0  0
   12.6130  -14.6605   -5.9253 H   0  0  0  0  0
   14.6572  -14.4579   -4.6557 H   0  0  0  0  0
   10.5078  -15.8043   -8.7089 H   0  0  0  0  0
   11.7798  -14.6455   -8.3014 H   0  0  0  0  0
   10.7128  -15.3361   -7.0171 H   0  0  0  0  0
   18.1509  -17.2628   -5.5094 H   0  0  0  0  0
   18.1608  -14.9950   -0.5461 H   0  0  0  0  0
   17.1096  -10.1675   -1.2643 H   0  0  0  0  0
   16.9542  -11.7433   -3.1626 H   0  0  0  0  0
   19.1086  -11.7622    2.6518 H   0  0  0  0  0
   17.3855  -12.0735    2.9808 H   0  0  0  0  0
    7.9214  -24.6438   16.0108 H   0  0  0  0  0
    9.5833  -26.0609   17.2041 H   0  0  0  0  0
   11.5414  -22.5534   18.6875 H   0  0  0  0  0
    9.9017  -21.1141   17.5521 H   0  0  0  0  0
  1  2  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  1 68  1  0  0  0
  2 56  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 69  1  0  0  0
  3 70  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 71  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 72  1  0  0  0
  9 73  1  0  0  0
 10 11  1  0  0  0
 10 74  1  0  0  0
 10 75  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 76  1  0  0  0
 12 77  1  0  0  0
 13 14  1  0  0  0
 13 78  1  0  0  0
 13 79  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 80  1  0  0  0
 15 81  1  0  0  0
 16 17  1  0  0  0
 16 82  1  0  0  0
 16 83  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 84  1  0  0  0
 18 85  1  0  0  0
 19 20  1  0  0  0
 19 86  1  0  0  0
 19 87  1  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 88  1  0  0  0
 23 24  2  0  0  0
 23 31  1  0  0  0
 24 25  1  0  0  0
 24 89  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 90  1  0  0  0
 28 91  1  0  0  0
 28 92  1  0  0  0
 29 30  1  0  0  0
 30 93  1  0  0  0
 30 94  1  0  0  0
 30 95  1  0  0  0
 31 32  1  0  0  0
 31 96  1  0  0  0
 31 97  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 47  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 37 46  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 98  1  0  0  0
 40 41  2  0  0  0
 40 99  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42100  1  0  0  0
 43101  1  0  0  0
 44 45  1  0  0  0
 45102  1  0  0  0
 45103  1  0  0  0
 45104  1  0  0  0
 46105  1  0  0  0
 47 52  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48106  1  0  0  0
 49 55  1  0  0  0
 49 50  2  0  0  0
 50 53  1  0  0  0
 50 51  1  0  0  0
 51 52  2  0  0  0
 51107  1  0  0  0
 52108  1  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
 54109  1  0  0  0
 54110  1  0  0  0
 56 59  1  0  0  0
 56 58  2  0  0  0
 56 57  2  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60111  1  0  0  0
 61 62  2  0  0  0
 61112  1  0  0  0
 62 63  1  0  0  0
 62 65  1  0  0  0
 63 64  2  0  0  0
 63113  1  0  0  0
 64114  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672884

>  <PubChem CID>
51003354

>  <Formula>
C45H49FN4O14S

>  <Molecular Weight>
920.959000

>  <IUPAC Name>
N-[[1-[2-[2-[2-[2-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CN(CC1=CN(N=N1)CCOCCOCCOCCOC2=CC(=CC(=C2OC)OC)CC3=C(C(=O)OC3(C4=CC=C(C=C4)OC)O)C5=CC6=C(C=C5)OCO6)S(=O)(=O)C7=CC=C(C=C7)F

>  <Isomeric SMILES>
CN(CC1=CN(N=N1)CCOCCOCCOCCOC2=CC(=CC(=C2OC)OC)CC3=C(C(=O)OC3(C4=CC=C(C=C4)OC)O)C5=CC6=C(C=C5)OCO6)S(=O)(=O)C7=CC=C(C=C7)F

>  <InChI Std. ID>
InChI=1S/C45H49FN4O14S/c1-49(65(53,54)36-12-8-33(46)9-13-36)27-34-28-50(48-47-34)15-16-58-17-18-59-19-20-60-21-22-61-41-25-30(24-40(56-3)43(41)57-4)23-37-42(31-5-14-38-39(26-31)63-29-62-38)44(51)64-45(37,52)32-6-10-35(55-2)11-7-32/h5-14,24-26,28,52H,15-23,27,29H2,1-4H3

>  <InChI Key>
WIOFPVOESNSLDC-UHFFFAOYSA-N

