
 CHEMBL1813323

 90 91  0  0  0  0  0  0  0  0999 V2000
   10.5370    6.5828    6.8852 C   0  0  0  0  0
   12.0068    6.8912    6.7947 C   0  0  0  0  0
   12.7521    6.7427    7.7624 O   0  0  0  0  0
   12.5202    7.3808    5.6320 N   0  0  0  0  0
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   11.0691    9.0671    4.5015 C   0  0  0  0  0
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   10.9414    9.8254    2.1391 C   0  0  0  0  0
    9.0269    8.6305    3.1462 C   0  0  0  0  0
    8.4603    8.3973    1.8790 C   0  0  0  0  0
    7.2353    7.7335    1.7055 C   0  0  0  0  0
    6.5542    7.2477    2.8143 C   0  0  0  0  0
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    6.8241    7.6043    0.4048 O   0  0  0  0  0
    5.4135    7.5621    0.1694 C   0  0  0  0  0
    4.7898    8.9515    0.3091 C   0  0  0  0  0
    3.2655    8.8938    0.2454 C   0  0  0  0  0
    2.6548   10.2950    0.3111 C   0  0  0  0  0
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    0.5123   11.6255    0.4495 C   0  0  0  0  0
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   10.3979    5.7052    7.5230 H   0  0  0  0  0
   13.5131    7.5777    5.6855 H   0  0  0  0  0
   11.1338    6.9037    4.1532 H   0  0  0  0  0
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   10.4880    9.1374    5.4260 H   0  0  0  0  0
   11.8064   10.4298    2.4328 H   0  0  0  0  0
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   11.3085    9.0014    1.5180 H   0  0  0  0  0
    8.9591    8.7357    0.9760 H   0  0  0  0  0
    5.6270    6.6942    2.7291 H   0  0  0  0  0
    6.5395    7.1125    4.9598 H   0  0  0  0  0
    8.6036    8.3451    5.2598 H   0  0  0  0  0
    4.9143    6.8088    0.7866 H   0  0  0  0  0
    5.2838    7.2243   -0.8658 H   0  0  0  0  0
    5.1834    9.6011   -0.4827 H   0  0  0  0  0
    5.0958    9.4156    1.2541 H   0  0  0  0  0
    2.8946    8.2882    1.0814 H   0  0  0  0  0
    2.9462    8.3987   -0.6795 H   0  0  0  0  0
    2.9081   10.8461   -0.6024 H   0  0  0  0  0
    3.0867   10.8495    1.1533 H   0  0  0  0  0
    0.9025    9.7401    1.4336 H   0  0  0  0  0
    0.6973    9.6167   -0.3147 H   0  0  0  0  0
    0.6317   12.0573   -0.5512 H   0  0  0  0  0
    1.0377   12.2850    1.1515 H   0  0  0  0  0
   -1.0647   11.2155    1.8569 H   0  0  0  0  0
   -1.4911   10.8509    0.1842 H   0  0  0  0  0
   -1.6650   13.2300   -0.3712 H   0  0  0  0  0
   -1.0373   13.7004    1.2108 H   0  0  0  0  0
   -2.9909   12.6940    2.3393 H   0  0  0  0  0
   -3.6345   12.1167    0.8198 H   0  0  0  0  0
   -4.0221   14.3323   -0.0214 H   0  0  0  0  0
   -3.1476   15.1243    1.2602 H   0  0  0  0  0
   -6.8771   13.5030    3.2653 H   0  0  0  0  0
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   -0.8580   14.2783    6.6698 H   0  0  0  0  0
   -2.3725   13.3818    6.6162 H   0  0  0  0  0
   -0.5863   13.7702    8.8902 H   0  0  0  0  0
   -3.7538   12.2428    7.8612 H   0  0  0  0  0
   -4.3525   13.5030    8.9861 H   0  0  0  0  0
   -4.1524   11.8232    9.5266 H   0  0  0  0  0
  1  2  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1813323

>  <PubChem CID>
56681902

>  <Formula>
C32H50N4O4

>  <Molecular Weight>
554.776000

>  <IUPAC Name>
N-[2-[3-[10-[3-[2-acetamidoethyl(methyl)amino]phenoxy]decoxy]-N-methylanilino]ethyl]acetamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NCCN(C)C1=CC(=CC=C1)OCCCCCCCCCCOC2=CC=CC(=C2)N(C)CCNC(=O)C

>  <Isomeric SMILES>
CC(=O)NCCN(C)C1=CC(=CC=C1)OCCCCCCCCCCOC2=CC=CC(=C2)N(C)CCNC(=O)C

>  <InChI Std. ID>
InChI=1S/C32H50N4O4/c1-27(37)33-19-21-35(3)29-15-13-17-31(25-29)39-23-11-9-7-5-6-8-10-12-24-40-32-18-14-16-30(26-32)36(4)22-20-34-28(2)38/h13-18,25-26H,5-12,19-24H2,1-4H3,(H,33,37)(H,34,38)

>  <InChI Key>
CSYHTWOXKJJDTE-UHFFFAOYSA-N

