
 CHEMBL434768

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.8661   -0.0675    0.9929 C   0  0  0  0  0
    1.6957    0.1159   -0.2684 C   0  0  0  0  0
    2.3315    1.4809   -0.3328 C   0  0  0  0  0
    1.7230    2.4132   -1.0984 N   0  0  0  0  0
    2.2651    3.6616   -1.1639 C   0  0  0  0  0
    3.3864    4.0298   -0.4142 C   0  0  0  0  0
    4.0594    3.0215    0.2945 C   0  0  0  0  0
    3.4961    1.7476    0.3725 C   0  0  0  0  0
    5.2243    3.3349    0.9475 O   0  0  0  0  0
    6.2970    2.3852    0.8540 C   0  0  0  0  0
    7.1017    2.4599   -0.4271 C   0  0  0  0  0
    8.3031    3.1777   -0.4659 C   0  0  0  0  0
    9.0754    3.2206   -1.6330 C   0  0  0  0  0
    8.6713    2.5562   -2.8023 C   0  0  0  0  0
    7.4689    1.8338   -2.7558 C   0  0  0  0  0
    6.6911    1.7928   -1.5890 C   0  0  0  0  0
    9.5077    2.6105   -4.0221 C   0  0  0  0  0
   10.8244    2.0986   -3.9430 C   0  0  0  0  0
   11.6923    2.1123   -5.0366 C   0  0  0  0  0
   11.2653    2.6348   -6.2491 C   0  0  0  0  0
    9.9694    3.1362   -6.3622 C   0  0  0  0  0
    9.0780    3.1377   -5.2651 C   0  0  0  0  0
    7.7508    3.7089   -5.4815 C   0  0  0  0  0
    7.1034    3.6684   -6.6643 N   0  0  0  0  0
    5.9810    4.3245   -6.3414 N   0  0  0  0  0
    5.8970    4.7676   -5.0868 N   0  0  0  0  0
    7.0357    4.3887   -4.5245 N   0  0  0  0  0
    3.9242    5.4121   -0.4114 C   0  0  0  0  0
    5.0838    5.5837   -0.7749 O   0  0  0  0  0
    3.1133    6.6021   -0.0007 C   0  0  0  0  0
    1.8035    6.5281    0.4933 C   0  0  0  0  0
    1.0814    7.6991    0.7588 C   0  0  0  0  0
    1.6705    8.9492    0.5815 C   0  0  0  0  0
    2.9897    9.0350    0.1475 C   0  0  0  0  0
    3.7036    7.8698   -0.1455 C   0  0  0  0  0
    1.5661    4.5816   -2.1224 C   0  0  0  0  0
    0.4059   -1.0608    1.0014 H   0  0  0  0  0
    0.0671    0.6789    1.0529 H   0  0  0  0  0
    1.4821    0.0263    1.8937 H   0  0  0  0  0
    1.0558   -0.0270   -1.1474 H   0  0  0  0  0
    2.4743   -0.6545   -0.3214 H   0  0  0  0  0
    3.9349    0.9672    0.9821 H   0  0  0  0  0
    5.9772    1.3535    1.0365 H   0  0  0  0  0
    6.9651    2.6094    1.6955 H   0  0  0  0  0
    8.6495    3.7165    0.4134 H   0  0  0  0  0
    9.9996    3.7961   -1.6263 H   0  0  0  0  0
    7.1167    1.3038   -3.6385 H   0  0  0  0  0
    5.7584    1.2349   -1.6046 H   0  0  0  0  0
   11.1821    1.6721   -3.0060 H   0  0  0  0  0
   12.6997    1.7155   -4.9391 H   0  0  0  0  0
   11.9340    2.6554   -7.1057 H   0  0  0  0  0
    9.6527    3.5459   -7.3208 H   0  0  0  0  0
    5.2347    4.4827   -7.0114 H   0  0  0  0  0
    1.3113    5.5752    0.6618 H   0  0  0  0  0
    0.0496    7.6342    1.1013 H   0  0  0  0  0
    1.1058    9.8569    0.7859 H   0  0  0  0  0
    3.4653   10.0049    0.0251 H   0  0  0  0  0
    4.7313    7.9552   -0.4971 H   0  0  0  0  0
    2.2150    5.3850   -2.4802 H   0  0  0  0  0
    0.6743    5.0096   -1.6559 H   0  0  0  0  0
    1.2444    4.0181   -3.0050 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  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
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 25 53  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 32 33  2  0  0  0
 32 55  1  0  0  0
 33 34  1  0  0  0
 33 56  1  0  0  0
 34 35  2  0  0  0
 34 57  1  0  0  0
 35 58  1  0  0  0
 36 59  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434768

>  <PubChem CID>
14950511

>  <Formula>
C29H25N5O2

>  <Molecular Weight>
475.552000

>  <IUPAC Name>
[6-ethyl-2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridin-3-yl]-phenylmethanone

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)C5=CC=CC=C5)C

>  <Isomeric SMILES>
CCC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)C5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C29H25N5O2/c1-3-23-17-26(27(19(2)30-23)28(35)22-9-5-4-6-10-22)36-18-20-13-15-21(16-14-20)24-11-7-8-12-25(24)29-31-33-34-32-29/h4-17H,3,18H2,1-2H3,(H,31,32,33,34)

>  <InChI Key>
JFEPGTOTZOFEHZ-UHFFFAOYSA-N

