
 CHEMBL52821

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.9016    0.8940    3.9029 C   0  0  0  0  0
    1.1353    0.7554    2.7473 C   0  0  0  0  0
    1.7610    0.6454    1.5039 C   0  0  0  0  0
    3.1592    0.6987    1.4023 C   0  0  0  0  0
    3.9194    0.8262    2.5727 C   0  0  0  0  0
    3.2927    0.9235    3.8167 C   0  0  0  0  0
    3.8431    0.5569    0.0910 C   0  0  0  0  0
    3.6660    1.4889   -0.8739 C   0  0  0  0  0
    2.8601    2.7616   -0.8266 C   0  0  0  0  0
    3.7676    3.9812   -0.7154 C   0  0  0  0  0
    2.9417    5.2463   -0.7439 C   0  0  0  0  0
    2.7348    5.8528   -1.7941 O   0  0  0  0  0
    2.3670    5.6985    0.4064 N   0  0  0  0  0
    2.5969    5.2512    1.7678 C   0  0  0  0  0
    3.7985    5.9639    2.3838 C   0  0  0  0  0
    4.0128    5.5441    3.8375 C   0  0  0  0  0
    5.2206    6.2605    4.4456 C   0  0  0  0  0
    5.4328    5.8715    5.8815 C   0  0  0  0  0
    6.2074    4.7664    6.2214 C   0  0  0  0  0
    6.4242    4.3517    7.4896 N   0  0  0  0  0
    5.8408    5.0730    8.4703 C   0  0  0  0  0
    5.0471    6.1844    8.2410 C   0  0  0  0  0
    4.8388    6.5856    6.9248 C   0  0  0  0  0
    4.7540   -0.5909   -0.2072 C   0  0  0  0  0
    4.4147   -1.8818    0.2257 C   0  0  0  0  0
    5.2642   -2.9665   -0.0143 C   0  0  0  0  0
    6.4670   -2.7755   -0.6894 C   0  0  0  0  0
    6.8266   -1.4995   -1.1163 C   0  0  0  0  0
    5.9809   -0.4145   -0.8694 C   0  0  0  0  0
    1.4153    0.9663    4.8726 H   0  0  0  0  0
    0.0512    0.7219    2.8128 H   0  0  0  0  0
    1.1533    0.5176    0.6111 H   0  0  0  0  0
    5.0052    0.8359    2.5213 H   0  0  0  0  0
    3.8917    1.0115    4.7209 H   0  0  0  0  0
    4.1545    1.3441   -1.8379 H   0  0  0  0  0
    2.1288    2.7672   -0.0153 H   0  0  0  0  0
    2.2668    2.8232   -1.7481 H   0  0  0  0  0
    4.4716    4.0219   -1.5561 H   0  0  0  0  0
    4.3791    3.9444    0.1919 H   0  0  0  0  0
    1.8430    6.5554    0.2717 H   0  0  0  0  0
    2.7396    4.1681    1.7856 H   0  0  0  0  0
    1.6877    5.4816    2.3327 H   0  0  0  0  0
    3.6464    7.0493    2.3319 H   0  0  0  0  0
    4.7012    5.7485    1.7988 H   0  0  0  0  0
    4.1574    4.4575    3.8887 H   0  0  0  0  0
    3.1118    5.7712    4.4208 H   0  0  0  0  0
    5.0880    7.3478    4.3790 H   0  0  0  0  0
    6.1259    6.0318    3.8686 H   0  0  0  0  0
    6.6922    4.1619    5.4591 H   0  0  0  0  0
    6.0336    4.7220    9.4800 H   0  0  0  0  0
    4.6010    6.7248    9.0679 H   0  0  0  0  0
    4.2169    7.4531    6.7193 H   0  0  0  0  0
    3.4807   -2.0572    0.7557 H   0  0  0  0  0
    4.9843   -3.9585    0.3289 H   0  0  0  0  0
    7.1260   -3.6187   -0.8775 H   0  0  0  0  0
    7.7679   -1.3459   -1.6370 H   0  0  0  0  0
    6.2985    0.5735   -1.1922 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7 24  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52821

>  <PubChem CID>
14547223

>  <Formula>
C26H28N2O

>  <Molecular Weight>
384.523000

>  <IUPAC Name>
5,5-diphenyl-N-(4-pyridin-3-ylbutyl)pent-4-enamide

>  <XlogP>
5.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=CCCC(=O)NCCCCC2=CN=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=CCCC(=O)NCCCCC2=CN=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C26H28N2O/c29-26(28-20-8-7-11-22-12-10-19-27-21-22)18-9-17-25(23-13-3-1-4-14-23)24-15-5-2-6-16-24/h1-6,10,12-17,19,21H,7-9,11,18,20H2,(H,28,29)

>  <InChI Key>
BZVZGWHNPFAOHX-UHFFFAOYSA-N

