
 CHEMBL215958

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.0507    3.7003    0.1774 C   0  0  0  0  0
    2.4641    4.1533   -0.0714 C   0  0  0  0  0
    3.4529    4.0935    0.9306 C   0  0  0  0  0
    4.7459    4.5738    0.6519 C   0  0  0  0  0
    5.0879    5.0061   -0.6316 C   0  0  0  0  0
    4.1150    5.0398   -1.6275 C   0  0  0  0  0
    2.8134    4.6177   -1.3496 C   0  0  0  0  0
    6.3324    5.4841   -0.9769 O   0  0  0  0  0
    7.4689    4.8731   -0.4807 C   0  0  0  0  0
    8.6109    5.6811   -0.3316 C   0  0  0  0  0
    9.7904    5.1004    0.1482 C   0  0  0  0  0
    9.8770    3.7366    0.4442 C   0  0  0  0  0
    8.7407    2.9407    0.2672 C   0  0  0  0  0
    7.5489    3.5001   -0.2078 C   0  0  0  0  0
   11.1493    3.0959    0.9105 C   0  0  0  0  0
   11.1616    1.8968    1.1746 O   0  0  0  0  0
   12.2739    3.8917    1.0015 N   0  0  0  0  0
   13.5865    3.3567    1.3224 C   0  0  0  0  0
   14.3482    2.9352    0.0524 C   0  0  0  0  0
   15.7412    2.5452    0.3016 N   0  0  0  0  0
   16.3979    2.0650   -0.9159 C   0  0  0  0  0
   17.8545    2.0443   -0.4961 C   0  0  0  0  0
   17.9987    3.2907    0.3627 C   0  0  0  0  0
   16.5801    3.6367    0.8069 C   0  0  0  0  0
    8.5404    7.0536   -0.6944 N   0  0  0  0  0
    9.5792    7.9629   -0.6609 C   0  0  0  0  0
   10.7234    7.7560   -0.2697 O   0  0  0  0  0
    9.2060    9.3038   -1.1793 C   0  0  0  0  0
   10.1911   10.1964   -1.3642 C   0  0  0  0  0
    9.9444   11.5547   -1.8313 C   0  0  0  0  0
    9.8394   12.5946   -0.9027 C   0  0  0  0  0
    9.6223   13.9015   -1.3385 C   0  0  0  0  0
    9.5128   14.1716   -2.7022 C   0  0  0  0  0
    9.6210   13.1368   -3.6314 C   0  0  0  0  0
    9.8363   11.8281   -3.1977 C   0  0  0  0  0
    3.1664    3.5756    2.3141 C   0  0  0  0  0
    1.0020    2.6071    0.1913 H   0  0  0  0  0
    0.3725    4.0634   -0.6024 H   0  0  0  0  0
    0.6781    4.0948    1.1284 H   0  0  0  0  0
    5.4883    4.5907    1.4465 H   0  0  0  0  0
    4.3643    5.3951   -2.6235 H   0  0  0  0  0
    2.0680    4.6547   -2.1418 H   0  0  0  0  0
   10.6589    5.7196    0.2912 H   0  0  0  0  0
    8.7808    1.8750    0.4884 H   0  0  0  0  0
    6.6957    2.8448   -0.3648 H   0  0  0  0  0
   12.2605    4.8556    0.7047 H   0  0  0  0  0
   13.4830    2.5093    2.0082 H   0  0  0  0  0
   14.1143    4.1601    1.8464 H   0  0  0  0  0
   14.3066    3.7508   -0.6830 H   0  0  0  0  0
   13.8124    2.0892   -0.3976 H   0  0  0  0  0
   16.2560    2.7558   -1.7570 H   0  0  0  0  0
   16.0483    1.0705   -1.2095 H   0  0  0  0  0
   18.0660    1.1518    0.1056 H   0  0  0  0  0
   18.5382    2.0477   -1.3501 H   0  0  0  0  0
   18.6658    3.1097    1.2116 H   0  0  0  0  0
   18.4174    4.1134   -0.2283 H   0  0  0  0  0
   16.5189    3.7033    1.8982 H   0  0  0  0  0
   16.2955    4.6092    0.3865 H   0  0  0  0  0
    7.6395    7.3511   -1.0524 H   0  0  0  0  0
    8.1680    9.5356   -1.3742 H   0  0  0  0  0
   11.2324    9.9562   -1.1561 H   0  0  0  0  0
    9.9341   12.3935    0.1621 H   0  0  0  0  0
    9.5449   14.7081   -0.6145 H   0  0  0  0  0
    9.3481   15.1910   -3.0415 H   0  0  0  0  0
    9.5444   13.3504   -4.6942 H   0  0  0  0  0
    9.9329   11.0301   -3.9299 H   0  0  0  0  0
    4.0585    3.1011    2.7383 H   0  0  0  0  0
    2.3858    2.8088    2.3060 H   0  0  0  0  0
    2.8574    4.3963    2.9676 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
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
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 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215958

>  <PubChem CID>
11620005

>  <Formula>
C30H33N3O3

>  <Molecular Weight>
483.612000

>  <IUPAC Name>
4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)C=CC4=CC=CC=C4)C

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

>  <InChI Std. ID>
InChI=1S/C30H33N3O3/c1-22-10-13-26(20-23(22)2)36-28-14-12-25(30(35)31-16-19-33-17-6-7-18-33)21-27(28)32-29(34)15-11-24-8-4-3-5-9-24/h3-5,8-15,20-21H,6-7,16-19H2,1-2H3,(H,31,35)(H,32,34)/b15-11+

>  <InChI Key>
NERZZHAUEVWREN-RVDMUPIBSA-N

