
 CHEMBL70809

 67 68  0  0  0  0  0  0  0  0999 V2000
   13.0416   -1.0150    5.0689 C   0  0  0  0  0
   12.5921   -2.2165    4.2943 C   0  0  0  0  0
   13.5197   -3.1943    3.9277 C   0  0  0  0  0
   13.1192   -4.2950    3.1679 C   0  0  0  0  0
   11.7954   -4.4228    2.7341 C   0  0  0  0  0
   10.8637   -3.4601    3.1178 C   0  0  0  0  0
   11.2599   -2.3653    3.8948 C   0  0  0  0  0
   11.5071   -5.5174    1.9007 N   0  0  0  0  0
   10.3400   -5.7736    1.2061 C   0  0  0  0  0
    9.2987   -5.1285    1.2515 O   0  0  0  0  0
   10.4843   -6.9549    0.2593 C   0  0  0  0  0
   10.8324   -6.5131   -1.1634 C   0  0  0  0  0
   12.1641   -5.7658   -1.3365 C   0  0  0  0  0
   13.3966   -6.5919   -0.9414 C   0  0  0  0  0
   14.7652   -5.9132   -1.1967 C   0  0  0  0  0
   15.0059   -5.7233   -2.6986 C   0  0  0  0  0
   14.8637   -4.6492   -0.4375 N   0  0  0  0  0
   16.2297   -4.0745   -0.4830 C   0  0  0  0  0
   16.3540   -2.7775    0.3558 C   0  0  0  0  0
   15.4660   -1.6363   -0.1592 C   0  0  0  0  0
   15.8510   -1.3275   -1.4957 O   0  0  0  0  0
   14.9721   -0.6609   -2.2963 C   0  0  0  0  0
   13.6491   -0.3443   -2.0028 C   0  0  0  0  0
   12.8505    0.2961   -2.9617 C   0  0  0  0  0
   13.3697    0.6514   -4.2125 C   0  0  0  0  0
   14.7004    0.3511   -4.4923 C   0  0  0  0  0
   15.4904   -0.3049   -3.5423 C   0  0  0  0  0
   12.4960    1.2759   -5.1261 N   0  0  0  0  0
   12.8193    1.8034   -6.3637 C   0  0  0  0  0
   13.9384    1.9070   -6.8523 O   0  0  0  0  0
   11.6080    2.3138   -7.1035 C   0  0  0  0  0
   16.0169   -3.0712    1.7143 O   0  0  0  0  0
   13.6034   -1.3225    5.9565 H   0  0  0  0  0
   12.1912   -0.4131    5.4045 H   0  0  0  0  0
   13.6793   -0.3840    4.4413 H   0  0  0  0  0
   14.5647   -3.0979    4.2183 H   0  0  0  0  0
   13.8671   -5.0365    2.8939 H   0  0  0  0  0
    9.8206   -3.5318    2.8276 H   0  0  0  0  0
   10.5141   -1.6244    4.1759 H   0  0  0  0  0
   12.2856   -6.1392    1.7280 H   0  0  0  0  0
    9.5246   -7.4863    0.2535 H   0  0  0  0  0
   11.2202   -7.6699    0.6418 H   0  0  0  0  0
   10.0311   -5.8610   -1.5346 H   0  0  0  0  0
   10.8352   -7.3978   -1.8116 H   0  0  0  0  0
   12.1310   -4.8297   -0.7688 H   0  0  0  0  0
   12.2436   -5.4816   -2.3926 H   0  0  0  0  0
   13.3714   -7.5440   -1.4874 H   0  0  0  0  0
   13.3450   -6.8581    0.1186 H   0  0  0  0  0
   15.5248   -6.6080   -0.8144 H   0  0  0  0  0
   14.4328   -4.8808   -3.1004 H   0  0  0  0  0
   14.7217   -6.6217   -3.2566 H   0  0  0  0  0
   16.0652   -5.5395   -2.9072 H   0  0  0  0  0
   14.2252   -3.9777   -0.8703 H   0  0  0  0  0
   16.9224   -4.8137   -0.0626 H   0  0  0  0  0
   16.5358   -3.8620   -1.5115 H   0  0  0  0  0
   17.4019   -2.4561    0.3348 H   0  0  0  0  0
   15.5992   -0.7478    0.4703 H   0  0  0  0  0
   14.4190   -1.9438   -0.0737 H   0  0  0  0  0
   13.1938   -0.5831   -1.0480 H   0  0  0  0  0
   11.8166    0.5153   -2.7066 H   0  0  0  0  0
   15.1561    0.5963   -5.4464 H   0  0  0  0  0
   16.5241   -0.5404   -3.7849 H   0  0  0  0  0
   11.5348    1.3743   -4.8256 H   0  0  0  0  0
   11.3932    3.3377   -6.7880 H   0  0  0  0  0
   10.7379    1.6786   -6.9143 H   0  0  0  0  0
   11.8095    2.2982   -8.1786 H   0  0  0  0  0
   15.2365   -3.6554    1.6472 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
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 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
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 18 55  1  0  0  0
 19 32  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70809

>  <PubChem CID>
14485405

>  <Formula>
C25H35N3O4

>  <Molecular Weight>
441.572000

>  <IUPAC Name>
6-[[3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-(4-methylphenyl)heptanamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCC(C)NCC(COC2=CC=C(C=C2)NC(=O)C)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCC(C)NCC(COC2=CC=C(C=C2)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C25H35N3O4/c1-18-8-10-22(11-9-18)28-25(31)7-5-4-6-19(2)26-16-23(30)17-32-24-14-12-21(13-15-24)27-20(3)29/h8-15,19,23,26,30H,4-7,16-17H2,1-3H3,(H,27,29)(H,28,31)

>  <InChI Key>
MHHCJOYFYLUHFU-UHFFFAOYSA-N

