
 CHEMBL214280

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.8334   -4.0826    3.1601 C   0  0  0  0  0
    7.4312   -2.8889    2.3367 C   0  0  0  0  0
    8.2698   -1.7633    2.2216 C   0  0  0  0  0
    7.8508   -0.6721    1.4420 C   0  0  0  0  0
    6.6586   -0.7273    0.7099 C   0  0  0  0  0
    5.8185   -1.8279    0.8500 C   0  0  0  0  0
    6.1997   -2.8989    1.6620 C   0  0  0  0  0
    6.2364    0.2638   -0.1558 O   0  0  0  0  0
    7.1947    0.9636   -0.8691 C   0  0  0  0  0
    6.9814    2.3361   -1.0877 C   0  0  0  0  0
    8.0031    3.0794   -1.6926 C   0  0  0  0  0
    9.1964    2.4693   -2.1223 C   0  0  0  0  0
    9.3284    1.0816   -2.0191 C   0  0  0  0  0
    8.3252    0.3317   -1.4064 C   0  0  0  0  0
   10.2782    3.3465   -2.6696 C   0  0  0  0  0
   10.0559    4.5342   -2.8966 O   0  0  0  0  0
   11.5261    2.7856   -2.8559 N   0  0  0  0  0
   12.6620    3.6054   -3.2472 C   0  0  0  0  0
   13.3506    4.2445   -2.0274 C   0  0  0  0  0
   14.5184    5.0628   -2.3802 N   0  0  0  0  0
   14.1482    6.2891   -3.0952 C   0  0  0  0  0
   15.4192    7.1137   -3.0039 C   0  0  0  0  0
   16.0137    6.7494   -1.6509 C   0  0  0  0  0
   15.2364    5.5232   -1.1864 C   0  0  0  0  0
    5.7278    2.8821   -0.7093 N   0  0  0  0  0
    5.2680    4.1702   -0.9326 C   0  0  0  0  0
    5.9492    5.0828   -1.3803 O   0  0  0  0  0
    3.9279    4.2879   -0.6058 N   0  0  0  0  0
    3.1176    5.4517   -0.6971 C   0  0  0  0  0
    3.6314    6.7285   -0.9509 C   0  0  0  0  0
    2.7847    7.8407   -1.0341 C   0  0  0  0  0
    1.4114    7.6939   -0.8620 C   0  0  0  0  0
    0.8798    6.4332   -0.6015 C   0  0  0  0  0
    1.7273    5.3227   -0.5162 C   0  0  0  0  0
    1.0112    3.7779   -0.1943 Cl  0  0  0  0  0
    9.6212   -1.7183    2.8821 C   0  0  0  0  0
    8.7481   -4.5299    2.7579 H   0  0  0  0  0
    7.0580   -4.8559    3.1538 H   0  0  0  0  0
    7.9980   -3.7894    4.2016 H   0  0  0  0  0
    8.4844    0.2097    1.3826 H   0  0  0  0  0
    4.8737   -1.8665    0.3150 H   0  0  0  0  0
    5.5334   -3.7546    1.7498 H   0  0  0  0  0
    7.9057    4.1523   -1.8350 H   0  0  0  0  0
   10.1939    0.5549   -2.4037 H   0  0  0  0  0
    8.4468   -0.7461   -1.3275 H   0  0  0  0  0
   11.7313    1.8587   -2.5167 H   0  0  0  0  0
   12.3129    4.3718   -3.9480 H   0  0  0  0  0
   13.3609    2.9511   -3.7802 H   0  0  0  0  0
   13.6802    3.4273   -1.3714 H   0  0  0  0  0
   12.6216    4.8270   -1.4480 H   0  0  0  0  0
   13.3214    6.8152   -2.6013 H   0  0  0  0  0
   13.8769    6.1013   -4.1383 H   0  0  0  0  0
   16.1162    6.8298   -3.8019 H   0  0  0  0  0
   15.2236    8.1864   -3.0937 H   0  0  0  0  0
   17.0840    6.5385   -1.7479 H   0  0  0  0  0
   15.8952    7.5722   -0.9374 H   0  0  0  0  0
   15.9065    4.7483   -0.7999 H   0  0  0  0  0
   14.5487    5.8141   -0.3821 H   0  0  0  0  0
    5.0945    2.2260   -0.2737 H   0  0  0  0  0
    3.4202    3.4350   -0.4140 H   0  0  0  0  0
    4.6949    6.9017   -1.0843 H   0  0  0  0  0
    3.2082    8.8223   -1.2348 H   0  0  0  0  0
    0.7585    8.5611   -0.9305 H   0  0  0  0  0
   -0.1922    6.3214   -0.4681 H   0  0  0  0  0
   10.1406   -0.7768    2.6734 H   0  0  0  0  0
   10.2526   -2.5276    2.4993 H   0  0  0  0  0
    9.5247   -1.8121    3.9675 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
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  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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 17 18  1  0  0  0
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 19 20  1  0  0  0
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 21 52  1  0  0  0
 22 23  1  0  0  0
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 25 26  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
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 28 60  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
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 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL214280

>  <PubChem CID>
11641948

>  <Formula>
C28H31ClN4O3

>  <Molecular Weight>
507.031000

>  <IUPAC Name>
3-[(2-chlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide

>  <XlogP>
5.200

>  <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=C4Cl)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)NC4=CC=CC=C4Cl)C

>  <InChI Std. ID>
InChI=1S/C28H31ClN4O3/c1-19-9-11-22(17-20(19)2)36-26-12-10-21(27(34)30-13-16-33-14-5-6-15-33)18-25(26)32-28(35)31-24-8-4-3-7-23(24)29/h3-4,7-12,17-18H,5-6,13-16H2,1-2H3,(H,30,34)(H2,31,32,35)

>  <InChI Key>
NXLQWOFWVPUYTQ-UHFFFAOYSA-N

