
 CHEMBL1095196

 70 73  0  0  0  0  0  0  0  0999 V2000
   13.5419   18.6745    2.0948 C   0  0  0  0  0
   14.4582   17.4903    1.9478 C   0  0  0  0  0
   15.6409   17.6106    1.6416 O   0  0  0  0  0
   13.8497   16.2881    2.2249 N   0  0  0  0  0
   14.5514   15.0193    2.1564 C   0  0  0  0  0
   13.8371   14.0053    1.2476 C   0  0  0  0  0
   13.6768   14.3757   -0.2216 C   0  0  0  0  0
   14.6538   15.1767   -0.8443 C   0  0  0  0  0
   14.5354   15.5555   -2.1765 C   0  0  0  0  0
   13.4461   15.1278   -2.9220 C   0  0  0  0  0
   12.4758   14.2918   -2.3548 C   0  0  0  0  0
   12.5810   13.8851   -0.9993 C   0  0  0  0  0
   11.5763   13.0063   -0.5175 C   0  0  0  0  0
   10.5181   12.5571   -1.3192 C   0  0  0  0  0
   10.4373   12.9900   -2.6358 C   0  0  0  0  0
   11.4063   13.8529   -3.1458 C   0  0  0  0  0
    9.6379   11.7136   -0.6969 O   0  0  0  0  0
    8.5750   11.1823   -1.4871 C   0  0  0  0  0
    7.5360   10.5403   -0.5689 C   0  0  0  0  0
    6.9628   11.4711    0.5099 C   0  0  0  0  0
    6.1967   12.6798   -0.0327 C   0  0  0  0  0
    7.0529   13.6227   -0.6751 O   0  0  0  0  0
    7.4913   14.7008    0.0401 C   0  0  0  0  0
    7.5397   14.7971    1.4322 C   0  0  0  0  0
    7.9730   15.9783    2.0873 C   0  0  0  0  0
    8.3810   17.0680    1.2773 C   0  0  0  0  0
    8.7927   18.2706    1.8695 C   0  0  0  0  0
    8.8132   18.4160    3.2530 C   0  0  0  0  0
    8.4349   17.3527    4.0641 C   0  0  0  0  0
    8.0153   16.1323    3.5035 C   0  0  0  0  0
    7.6561   15.0070    4.4540 C   0  0  0  0  0
    8.7713   13.9972    4.6463 C   0  0  0  0  0
    9.9489   14.1664    4.3694 O   0  0  0  0  0
    8.2568   12.8801    5.2402 O   0  0  0  0  0
    9.1878   11.8330    5.5343 C   0  0  0  0  0
    8.3757   16.9432   -0.1191 C   0  0  0  0  0
    7.9405   15.7680   -0.7296 C   0  0  0  0  0
   13.9189   19.5041    1.4888 H   0  0  0  0  0
   13.5105   18.9772    3.1454 H   0  0  0  0  0
   12.5326   18.4320    1.7521 H   0  0  0  0  0
   12.8726   16.2781    2.4945 H   0  0  0  0  0
   14.5713   14.6258    3.1790 H   0  0  0  0  0
   15.5932   15.1666    1.8556 H   0  0  0  0  0
   12.8500   13.8487    1.6932 H   0  0  0  0  0
   14.3749   13.0492    1.2936 H   0  0  0  0  0
   15.5238   15.5341   -0.2975 H   0  0  0  0  0
   15.2939   16.1882   -2.6298 H   0  0  0  0  0
   13.3688   15.4411   -3.9604 H   0  0  0  0  0
   11.6064   12.6414    0.5059 H   0  0  0  0  0
    9.6386   12.6814   -3.3005 H   0  0  0  0  0
   11.3187   14.1765   -4.1804 H   0  0  0  0  0
    8.0806   11.9488   -2.0904 H   0  0  0  0  0
    8.9808   10.4182   -2.1609 H   0  0  0  0  0
    8.0022    9.6900   -0.0562 H   0  0  0  0  0
    6.7191   10.1368   -1.1791 H   0  0  0  0  0
    7.7752   11.7984    1.1676 H   0  0  0  0  0
    6.2721   10.8800    1.1246 H   0  0  0  0  0
    5.5891   13.1495    0.7504 H   0  0  0  0  0
    5.4829   12.3387   -0.7916 H   0  0  0  0  0
    7.2434   13.9413    2.0262 H   0  0  0  0  0
    9.0995   19.1118    1.2511 H   0  0  0  0  0
    9.1298   19.3553    3.6973 H   0  0  0  0  0
    8.4729   17.4799    5.1442 H   0  0  0  0  0
    6.7519   14.4999    4.0990 H   0  0  0  0  0
    7.4102   15.4161    5.4421 H   0  0  0  0  0
    9.3627   11.8147    6.6136 H   0  0  0  0  0
   10.1413   11.9316    5.0088 H   0  0  0  0  0
    8.7304   10.8844    5.2396 H   0  0  0  0  0
    8.7089   17.7644   -0.7496 H   0  0  0  0  0
    7.9436   15.6910   -1.8134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
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 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 23 37  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 36  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 37  2  0  0  0
 36 69  1  0  0  0
 37 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1095196

>  <PubChem CID>
46888521

>  <Formula>
C31H33NO5

>  <Molecular Weight>
499.607000

>  <IUPAC Name>
methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCCOC3=CC4=C(C=CC=C4CC(=O)OC)C=C3

>  <Isomeric SMILES>
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCCOC3=CC4=C(C=CC=C4CC(=O)OC)C=C3

>  <InChI Std. ID>
InChI=1S/C31H33NO5/c1-22(33)32-16-15-25-9-5-7-23-11-13-27(20-29(23)25)36-17-3-4-18-37-28-14-12-24-8-6-10-26(30(24)21-28)19-31(34)35-2/h5-14,20-21H,3-4,15-19H2,1-2H3,(H,32,33)

>  <InChI Key>
BIDDLRZUESRXIV-UHFFFAOYSA-N

