
 CHEMBL216192

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.5594   -4.0087    3.1413 C   0  0  0  0  0
    7.1270   -2.7920    2.3692 C   0  0  0  0  0
    5.8979   -2.7370    1.6830 C   0  0  0  0  0
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    6.0488    0.5769    0.1160 O   0  0  0  0  0
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    6.8148    2.6929   -0.6827 C   0  0  0  0  0
    7.7991    3.4503   -1.3306 C   0  0  0  0  0
    8.9501    2.8565   -1.8766 C   0  0  0  0  0
    9.0910    1.4676   -1.8094 C   0  0  0  0  0
    8.1134    0.6951   -1.1763 C   0  0  0  0  0
    9.9679    3.7686   -2.4921 C   0  0  0  0  0
    9.8582    4.9853   -2.3806 O   0  0  0  0  0
   11.0163    3.1908   -3.1774 N   0  0  0  0  0
   12.0307    4.0100   -3.8161 C   0  0  0  0  0
   13.1700    4.3975   -2.8504 C   0  0  0  0  0
   14.2584    5.2193   -3.3892 N   0  0  0  0  0
   14.9302    4.6763   -4.5632 C   0  0  0  0  0
   15.7888    5.8474   -5.0031 C   0  0  0  0  0
   14.9383    7.0718   -4.6932 C   0  0  0  0  0
   13.8643    6.5877   -3.7231 C   0  0  0  0  0
    5.6335    3.2583   -0.1346 N   0  0  0  0  0
    5.2224    4.5785   -0.2312 C   0  0  0  0  0
    5.8399    5.4524   -0.8217 O   0  0  0  0  0
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    3.3645    6.0388    0.5601 C   0  0  0  0  0
    4.0053    7.2674    0.3690 C   0  0  0  0  0
    3.3072    8.4694    0.5111 C   0  0  0  0  0
    1.9599    8.4561    0.8569 C   0  0  0  0  0
    1.3151    7.2409    1.0735 C   0  0  0  0  0
    2.0159    6.0379    0.9350 C   0  0  0  0  0
    4.8948   -3.8588    1.7056 C   0  0  0  0  0
    6.9101   -4.1593    4.0091 H   0  0  0  0  0
    8.5880   -3.9096    3.5052 H   0  0  0  0  0
    7.5323   -4.8965    2.5009 H   0  0  0  0  0
    4.6434   -1.5440    0.3829 H   0  0  0  0  0
    8.2908    0.3367    1.6633 H   0  0  0  0  0
    8.9098   -1.6793    2.9000 H   0  0  0  0  0
    7.7092    4.5299   -1.4175 H   0  0  0  0  0
    9.9517    0.9532   -2.2189 H   0  0  0  0  0
    8.2371   -0.3852   -1.1468 H   0  0  0  0  0
   11.1133    2.1921   -3.2522 H   0  0  0  0  0
   11.5471    4.9015   -4.2286 H   0  0  0  0  0
   12.4127    3.4158   -4.6507 H   0  0  0  0  0
   13.6108    3.4731   -2.4537 H   0  0  0  0  0
   12.7485    4.9049   -1.9725 H   0  0  0  0  0
   14.2343    4.4162   -5.3679 H   0  0  0  0  0
   15.5388    3.7992   -4.3224 H   0  0  0  0  0
   16.7174    5.8827   -4.4206 H   0  0  0  0  0
   16.0564    5.7898   -6.0627 H   0  0  0  0  0
   15.5502    7.8708   -4.2620 H   0  0  0  0  0
   14.4744    7.4577   -5.6081 H   0  0  0  0  0
   13.8270    7.2161   -2.8272 H   0  0  0  0  0
   12.8884    6.6430   -4.2167 H   0  0  0  0  0
    5.0319    2.6070    0.3480 H   0  0  0  0  0
    3.4606    3.9707    0.6193 H   0  0  0  0  0
    5.0592    7.3284    0.1138 H   0  0  0  0  0
    3.8242    9.4121    0.3470 H   0  0  0  0  0
    1.4170    9.3921    0.9563 H   0  0  0  0  0
    0.2634    7.2297    1.3448 H   0  0  0  0  0
    1.4846    5.1058    1.1026 H   0  0  0  0  0
    4.7609   -4.2637    0.6976 H   0  0  0  0  0
    3.9321   -3.4866    2.0729 H   0  0  0  0  0
    5.1898   -4.6824    2.3607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
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 22 23  1  0  0  0
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 25 26  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
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 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
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 35 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216192

>  <PubChem CID>
11236807

>  <Formula>
C28H32N4O3

>  <Molecular Weight>
472.589000

>  <IUPAC Name>
4-(3,4-dimethylphenoxy)-3-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)NC4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)NC4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C28H32N4O3/c1-20-10-12-24(18-21(20)2)35-26-13-11-22(27(33)29-14-17-32-15-6-7-16-32)19-25(26)31-28(34)30-23-8-4-3-5-9-23/h3-5,8-13,18-19H,6-7,14-17H2,1-2H3,(H,29,33)(H2,30,31,34)

>  <InChI Key>
AENNLOUNPCFAFV-UHFFFAOYSA-N

