
 CHEMBL52615

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.3981   -1.2704   -7.4291 C   0  0  0  0  0
    4.0668   -1.5732   -6.1107 C   0  0  0  0  0
    4.9835   -1.3090   -5.0921 C   0  0  0  0  0
    6.2054   -0.7515   -5.4551 C   0  0  0  0  0
    6.5539   -0.4465   -6.7246 N   0  0  0  0  0
    5.6411   -0.7155   -7.6824 C   0  0  0  0  0
    4.6810   -1.6490   -3.6587 C   0  0  0  0  0
    5.0770   -3.0887   -3.3254 C   0  0  0  0  0
    4.7187   -3.4911   -1.8909 C   0  0  0  0  0
    5.4418   -2.6919   -0.8061 C   0  0  0  0  0
    6.8834   -2.7355   -0.9305 N   0  0  0  0  0
    7.6007   -3.8824   -0.6862 C   0  0  0  0  0
    7.1190   -4.9623   -0.3774 O   0  0  0  0  0
    9.0585   -3.6637   -0.8297 C   0  0  0  0  0
    9.9490   -4.4992   -0.2761 C   0  0  0  0  0
   11.3705   -4.2622   -0.4345 C   0  0  0  0  0
   12.3939   -4.7225    0.3189 C   0  0  0  0  0
   12.1150   -5.4865    1.5628 C   0  0  0  0  0
   11.8212   -4.8144    2.7591 C   0  0  0  0  0
   11.6457   -5.5294    3.9494 C   0  0  0  0  0
   11.7536   -6.9198    3.9404 C   0  0  0  0  0
   12.0291   -7.5976    2.7518 C   0  0  0  0  0
   12.2112   -6.8832    1.5664 C   0  0  0  0  0
   11.5600   -7.7996    5.4054 Cl  0  0  0  0  0
   13.7836   -4.3465   -0.1003 C   0  0  0  0  0
   14.1455   -4.2324   -1.4566 C   0  0  0  0  0
   15.4416   -3.8676   -1.8333 C   0  0  0  0  0
   16.4051   -3.6394   -0.8581 C   0  0  0  0  0
   16.0821   -3.7704    0.4889 C   0  0  0  0  0
   14.7801   -4.1218    0.8639 C   0  0  0  0  0
   18.0035   -3.2051   -1.3204 Cl  0  0  0  0  0
    3.7048   -1.4672   -8.2386 H   0  0  0  0  0
    3.1002   -2.0157   -5.8869 H   0  0  0  0  0
    6.9660   -0.5271   -4.7126 H   0  0  0  0  0
    5.9462   -0.4669   -8.6947 H   0  0  0  0  0
    3.6116   -1.4974   -3.4660 H   0  0  0  0  0
    5.2100   -0.9415   -3.0095 H   0  0  0  0  0
    6.1506   -3.2345   -3.4990 H   0  0  0  0  0
    4.5653   -3.7777   -4.0097 H   0  0  0  0  0
    4.9445   -4.5575   -1.7705 H   0  0  0  0  0
    3.6371   -3.3875   -1.7430 H   0  0  0  0  0
    5.1730   -3.0809    0.1819 H   0  0  0  0  0
    5.1459   -1.6386   -0.8354 H   0  0  0  0  0
    7.3709   -1.8646   -1.0880 H   0  0  0  0  0
    9.3739   -2.7890   -1.3857 H   0  0  0  0  0
    9.6157   -5.3690    0.2874 H   0  0  0  0  0
   11.5961   -3.6181   -1.2839 H   0  0  0  0  0
   11.7505   -3.7284    2.7771 H   0  0  0  0  0
   11.4370   -4.9997    4.8739 H   0  0  0  0  0
   12.1107   -8.6858    2.7467 H   0  0  0  0  0
   12.4387   -7.4191    0.6488 H   0  0  0  0  0
   13.4249   -4.4319   -2.2464 H   0  0  0  0  0
   15.6878   -3.7709   -2.8875 H   0  0  0  0  0
   16.8344   -3.6007    1.2547 H   0  0  0  0  0
   14.5591   -4.2111    1.9252 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52615

>  <PubChem CID>
14347341

>  <Formula>
C26H24Cl2N2O

>  <Molecular Weight>
451.391000

>  <IUPAC Name>
(2E)-5,5-bis(4-chlorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=CN=C1)CCCCNC(=O)C=CC=C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC(=CN=C1)CCCCNC(=O)/C=C/C=C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C26H24Cl2N2O/c27-23-13-9-21(10-14-23)25(22-11-15-24(28)16-12-22)7-3-8-26(31)30-18-2-1-5-20-6-4-17-29-19-20/h3-4,6-17,19H,1-2,5,18H2,(H,30,31)/b8-3+

>  <InChI Key>
DFAASFDJHUBGFH-FPYGCLRLSA-N

