
 CHEMBL361867

 80 85  0  0  0  0  0  0  0  0999 V2000
    3.9556   -5.8219    5.0479 C   0  0  0  0  0
    4.9807   -5.1591    4.3790 C   0  0  0  0  0
    4.9050   -3.7792    4.1667 C   0  0  0  0  0
    3.8027   -3.0395    4.6245 C   0  0  0  0  0
    2.7889   -3.7216    5.3159 C   0  0  0  0  0
    2.8606   -5.1030    5.5183 C   0  0  0  0  0
    3.6940   -1.5512    4.3492 C   0  0  0  0  0
    3.0704   -1.3005    3.0617 N   0  0  0  0  0
    3.6985   -1.1124    1.8498 C   0  0  0  0  0
    2.7835   -1.0814    0.9031 N   0  0  0  0  0
    1.5498   -1.0884    1.5008 N   0  0  0  0  0
    1.7272   -1.1235    2.8072 C   0  0  0  0  0
    0.6632   -0.9528    3.8361 C   0  0  0  0  0
    0.7770    0.3925    4.3117 O   0  0  0  0  0
   -0.2131    0.7923    5.1672 C   0  0  0  0  0
   -0.7198    0.0092    6.2028 C   0  0  0  0  0
   -1.6842    0.5307    7.0692 C   0  0  0  0  0
   -2.1427    1.8396    6.9039 C   0  0  0  0  0
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   -0.6606    2.1080    5.0150 C   0  0  0  0  0
    5.1515   -0.8319    1.6494 C   0  0  0  0  0
    5.4008    0.6711    1.8111 C   0  0  0  0  0
    6.8799    1.0636    1.7148 C   0  0  0  0  0
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    5.4321    3.2731    3.4938 N   0  0  0  0  0
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    7.4977    3.7341    4.0420 N   0  0  0  0  0
    8.9437    3.8550    3.9881 C   0  0  0  0  0
    9.4451    5.1033    3.2954 C   0  0  0  0  0
   10.7265    5.0794    2.7173 C   0  0  0  0  0
   11.2753    6.2255    2.1373 C   0  0  0  0  0
   10.5578    7.4182    2.1362 C   0  0  0  0  0
    9.2898    7.4630    2.7075 C   0  0  0  0  0
    8.7375    6.3155    3.2825 C   0  0  0  0  0
    7.0422    4.8456    6.3148 C   0  0  0  0  0
    8.0579    4.1109    6.9985 O   0  0  0  0  0
    8.5960    4.7796    8.0692 C   0  0  0  0  0
    7.8793    5.6297    8.9156 C   0  0  0  0  0
    8.5216    6.2610    9.9833 C   0  0  0  0  0
    9.8773    6.0375   10.2145 C   0  0  0  0  0
   10.5901    5.1731    9.3858 C   0  0  0  0  0
    9.9475    4.5386    8.3206 C   0  0  0  0  0
    4.0094   -6.8963    5.2024 H   0  0  0  0  0
    5.8380   -5.7189    4.0132 H   0  0  0  0  0
    5.7183   -3.2938    3.6353 H   0  0  0  0  0
    1.9265   -3.1925    5.7077 H   0  0  0  0  0
    2.0587   -5.6187    6.0402 H   0  0  0  0  0
    4.6840   -1.0854    4.3626 H   0  0  0  0  0
    3.1085   -1.0525    5.1282 H   0  0  0  0  0
    0.8052   -1.6636    4.6490 H   0  0  0  0  0
   -0.3212   -1.1149    3.3838 H   0  0  0  0  0
   -0.3621   -1.0012    6.3833 H   0  0  0  0  0
   -2.0707   -0.0766    7.8823 H   0  0  0  0  0
   -2.8883    2.2451    7.5826 H   0  0  0  0  0
   -1.9780    3.6486    5.7466 H   0  0  0  0  0
   -0.2548    2.7283    4.2202 H   0  0  0  0  0
    5.4461   -1.1501    0.6425 H   0  0  0  0  0
    5.7682   -1.3981    2.3522 H   0  0  0  0  0
    5.0047    0.9748    2.7859 H   0  0  0  0  0
    4.8275    1.2203    1.0527 H   0  0  0  0  0
    7.2838    0.6948    0.7639 H   0  0  0  0  0
    7.4441    0.5719    2.5164 H   0  0  0  0  0
    6.5258    3.0679    0.9754 H   0  0  0  0  0
    8.1524    2.7996    1.5653 H   0  0  0  0  0
    9.3185    2.9582    3.4803 H   0  0  0  0  0
    9.3436    3.8234    5.0040 H   0  0  0  0  0
   11.3168    4.1652    2.7209 H   0  0  0  0  0
   12.2673    6.1904    1.6943 H   0  0  0  0  0
   10.9868    8.3136    1.6934 H   0  0  0  0  0
    8.7286    8.3937    2.7112 H   0  0  0  0  0
    7.7441    6.3988    3.7170 H   0  0  0  0  0
    6.1456    4.9190    6.9410 H   0  0  0  0  0
    7.3927    5.8522    6.0587 H   0  0  0  0  0
    6.8167    5.8059    8.7857 H   0  0  0  0  0
    7.9600    6.9215   10.6396 H   0  0  0  0  0
   10.3749    6.5300   11.0467 H   0  0  0  0  0
   11.6451    4.9910    9.5703 H   0  0  0  0  0
   10.5080    3.8633    7.6800 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  4  2  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
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  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 31 32  2  0  0  0
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 44 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL361867

>  <PubChem CID>
11204057

>  <Formula>
C36H36N6O2

>  <Molecular Weight>
584.724000

>  <IUPAC Name>
4-benzyl-3-[4-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]butyl]-5-(phenoxymethyl)-1,2,4-triazole

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C36H36N6O2/c1-5-15-29(16-6-1)25-41-33(37-39-35(41)27-43-31-19-9-3-10-20-31)23-13-14-24-34-38-40-36(28-44-32-21-11-4-12-22-32)42(34)26-30-17-7-2-8-18-30/h1-12,15-22H,13-14,23-28H2

>  <InChI Key>
YSGVAQGHIYGWLA-UHFFFAOYSA-N

