
 CHEMBL216561

 72 75  0  0  0  0  0  0  0  0999 V2000
    6.7102   -5.3570    1.1992 C   0  0  0  0  0
    6.6196   -3.8829    0.9147 C   0  0  0  0  0
    5.5325   -3.3346    0.2100 C   0  0  0  0  0
    5.5092   -1.9524   -0.0531 C   0  0  0  0  0
    6.5479   -1.1042    0.3575 C   0  0  0  0  0
    7.5860   -1.6572    1.1098 C   0  0  0  0  0
    7.6329   -3.0298    1.3706 C   0  0  0  0  0
    6.4681    0.2773    0.0711 N   0  0  0  0  0
    7.5118    1.2077   -0.2031 C   0  0  0  0  0
    7.2224    2.5975   -0.1303 C   0  0  0  0  0
    8.2246    3.5236   -0.4208 C   0  0  0  0  0
    9.5095    3.0901   -0.7827 C   0  0  0  0  0
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    8.7895    0.7929   -0.6034 C   0  0  0  0  0
   10.5487    4.1140   -1.0742 C   0  0  0  0  0
   10.2213    5.2056   -1.5248 O   0  0  0  0  0
   11.8505    3.7631   -0.7835 N   0  0  0  0  0
   12.9605    4.6557   -1.0617 C   0  0  0  0  0
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   14.2732    6.6395   -0.2606 N   0  0  0  0  0
   14.2312    7.3730   -1.5292 C   0  0  0  0  0
   15.3263    8.4090   -1.3471 C   0  0  0  0  0
   15.3246    8.7160    0.1443 C   0  0  0  0  0
   14.4003    7.6775    0.7682 C   0  0  0  0  0
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    5.1540    4.0567    0.2668 C   0  0  0  0  0
    4.0985    4.0409    0.9119 O   0  0  0  0  0
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    5.5780    6.0394   -3.0188 C   0  0  0  0  0
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    6.0142    8.1618   -4.8043 C   0  0  0  0  0
    4.7673    7.5431   -4.7481 C   0  0  0  0  0
    4.5489    6.4883   -3.8590 C   0  0  0  0  0
    4.3876   -4.1921   -0.2564 C   0  0  0  0  0
    5.8659   -5.6793    1.8161 H   0  0  0  0  0
    7.6302   -5.6067    1.7384 H   0  0  0  0  0
    6.7167   -5.9241    0.2627 H   0  0  0  0  0
    4.6643   -1.5363   -0.5980 H   0  0  0  0  0
    8.3713   -1.0246    1.5140 H   0  0  0  0  0
    8.4691   -3.4262    1.9428 H   0  0  0  0  0
    5.6713    0.4896   -0.5280 H   0  0  0  0  0
    8.0709    4.5888   -0.3177 H   0  0  0  0  0
   10.7559    1.3712   -1.2269 H   0  0  0  0  0
    9.0162   -0.2622   -0.7318 H   0  0  0  0  0
   12.0400    2.9267   -0.2466 H   0  0  0  0  0
   12.8211    5.0515   -2.0731 H   0  0  0  0  0
   13.8682    4.0424   -1.0565 H   0  0  0  0  0
   13.1499    5.3558    0.9596 H   0  0  0  0  0
   12.1701    6.4102   -0.0503 H   0  0  0  0  0
   13.2640    7.8688   -1.6806 H   0  0  0  0  0
   14.4400    6.7322   -2.3912 H   0  0  0  0  0
   16.2989    7.9928   -1.6368 H   0  0  0  0  0
   15.1506    9.3035   -1.9527 H   0  0  0  0  0
   16.3408    8.6432    0.5470 H   0  0  0  0  0
   14.9574    9.7297    0.3381 H   0  0  0  0  0
   14.8173    7.2770    1.6978 H   0  0  0  0  0
   13.4336    8.1442    0.9968 H   0  0  0  0  0
    5.4604    2.1903    0.8194 H   0  0  0  0  0
    6.4303    5.6836   -0.3449 H   0  0  0  0  0
    4.7340    6.0248   -0.3816 H   0  0  0  0  0
    4.3565    4.4443   -2.2688 H   0  0  0  0  0
    6.0597    4.0798   -2.3606 H   0  0  0  0  0
    7.6549    6.3317   -2.4623 H   0  0  0  0  0
    8.0192    8.2022   -4.0169 H   0  0  0  0  0
    6.1858    8.9797   -5.4987 H   0  0  0  0  0
    3.9652    7.8781   -5.4006 H   0  0  0  0  0
    3.5695    6.0154   -3.8344 H   0  0  0  0  0
    3.6426   -3.6060   -0.8048 H   0  0  0  0  0
    3.8825   -4.6468    0.6019 H   0  0  0  0  0
    4.7466   -4.9778   -0.9282 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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 10 25  1  0  0  0
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 15 16  2  0  0  0
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 20 24  1  0  0  0
 20 21  1  0  0  0
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 22 23  1  0  0  0
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 25 26  1  0  0  0
 25 60  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
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 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
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 35 69  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216561

>  <PubChem CID>
44416947

>  <Formula>
C30H36N4O2

>  <Molecular Weight>
484.644000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)CCC4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)CCC4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C30H36N4O2/c1-22-10-13-26(20-23(22)2)32-27-14-12-25(30(36)31-16-19-34-17-6-7-18-34)21-28(27)33-29(35)15-11-24-8-4-3-5-9-24/h3-5,8-10,12-14,20-21,32H,6-7,11,15-19H2,1-2H3,(H,31,36)(H,33,35)

>  <InChI Key>
OATVXMWRDWUMLV-UHFFFAOYSA-N

