
 CHEMBL175928

 92 97  0  0  0  0  0  0  0  0999 V2000
    3.6081    2.4935   -4.8327 C   0  0  0  0  0
    3.0691    1.2750   -5.2352 C   0  0  0  0  0
    3.6236    0.0766   -4.7769 C   0  0  0  0  0
    4.7312    0.0772   -3.9132 C   0  0  0  0  0
    5.2599    1.3151   -3.5148 C   0  0  0  0  0
    4.7004    2.5129   -3.9698 C   0  0  0  0  0
    5.3532   -1.2185   -3.4364 C   0  0  0  0  0
    4.6259   -1.8042   -2.3246 N   0  0  0  0  0
    4.8190   -1.5856   -0.9794 C   0  0  0  0  0
    3.8572   -2.1897   -0.3133 N   0  0  0  0  0
    3.1312   -2.9388   -1.1993 N   0  0  0  0  0
    3.6692   -2.7919   -2.3930 C   0  0  0  0  0
    3.3676   -3.6178   -3.5908 C   0  0  0  0  0
    4.3910   -4.6161   -3.7106 O   0  0  0  0  0
    4.2538   -5.7566   -2.9634 C   0  0  0  0  0
    5.4479   -6.3942   -2.6125 C   0  0  0  0  0
    5.4315   -7.5766   -1.8672 C   0  0  0  0  0
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    5.9678   -0.8690   -0.3664 C   0  0  0  0  0
    5.5758    0.5084    0.1506 C   0  0  0  0  0
    6.8221    1.3116    0.5216 C   0  0  0  0  0
    6.4568    2.7515    0.8560 C   0  0  0  0  0
    7.6939    3.5741    1.2112 C   0  0  0  0  0
    7.3113    5.0415    1.3612 C   0  0  0  0  0
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    9.4171    8.3987    3.5868 N   0  0  0  0  0
   10.4133    9.3237    3.7079 N   0  0  0  0  0
   10.7131    9.7807    2.5080 C   0  0  0  0  0
    9.9320    9.1179    1.5832 N   0  0  0  0  0
   10.0697    9.1545    0.1359 C   0  0  0  0  0
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   11.7697   10.7865    2.1908 C   0  0  0  0  0
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   12.2911   11.8070    4.3069 C   0  0  0  0  0
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   13.9843   11.0771    5.8758 C   0  0  0  0  0
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    3.1762    3.4250   -5.1888 H   0  0  0  0  0
    2.2141    1.2568   -5.9085 H   0  0  0  0  0
    3.1786   -0.8546   -5.1148 H   0  0  0  0  0
    6.1166    1.3628   -2.8468 H   0  0  0  0  0
    5.1186    3.4660   -3.6515 H   0  0  0  0  0
    6.3933   -1.0618   -3.1356 H   0  0  0  0  0
    5.3916   -1.9400   -4.2589 H   0  0  0  0  0
    3.4122   -3.0157   -4.5019 H   0  0  0  0  0
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    6.4015   -5.9624   -2.9060 H   0  0  0  0  0
    6.3644   -8.0567   -1.5850 H   0  0  0  0  0
    4.1976   -9.0541   -0.8972 H   0  0  0  0  0
    2.0725   -7.9514   -1.5428 H   0  0  0  0  0
    2.0854   -5.8978   -2.8500 H   0  0  0  0  0
    6.7973   -0.7873   -1.0750 H   0  0  0  0  0
    6.3500   -1.4713    0.4677 H   0  0  0  0  0
    4.9230    0.4081    1.0270 H   0  0  0  0  0
    4.9978    1.0489   -0.6072 H   0  0  0  0  0
    7.5284    1.3078   -0.3181 H   0  0  0  0  0
    7.3287    0.8413    1.3729 H   0  0  0  0  0
    5.7479    2.7715    1.6927 H   0  0  0  0  0
    5.9502    3.2037   -0.0060 H   0  0  0  0  0
    8.4524    3.4727    0.4255 H   0  0  0  0  0
    8.1352    3.1984    2.1420 H   0  0  0  0  0
    6.5058    5.1390    2.0998 H   0  0  0  0  0
    6.9143    5.4065    0.4055 H   0  0  0  0  0
    9.3401    5.7605    1.1065 H   0  0  0  0  0
    8.8291    5.6109    2.7880 H   0  0  0  0  0
    7.1703    7.5050    2.3919 H   0  0  0  0  0
    7.7840    7.6493    0.7588 H   0  0  0  0  0
    9.7382    8.1946   -0.2755 H   0  0  0  0  0
   11.1425    9.2168   -0.0838 H   0  0  0  0  0
   11.0961   11.3153   -1.2145 H   0  0  0  0  0
    9.8722   13.1225   -2.3442 H   0  0  0  0  0
    7.3937   13.1449   -2.3562 H   0  0  0  0  0
    6.1365   11.3478   -1.2017 H   0  0  0  0  0
    7.3209    9.5549   -0.0423 H   0  0  0  0  0
   11.6080   11.2112    1.1981 H   0  0  0  0  0
   12.7600   10.3310    2.1637 H   0  0  0  0  0
   10.8255   13.1679    5.1052 H   0  0  0  0  0
   11.7945   13.1910    7.3833 H   0  0  0  0  0
   13.8201   11.8430    7.8832 H   0  0  0  0  0
   14.8711   10.4871    6.0925 H   0  0  0  0  0
   13.9347   10.4616    3.8386 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL175928

>  <PubChem CID>
11181257

>  <Formula>
C40H44N6O2

>  <Molecular Weight>
640.832000

>  <IUPAC Name>
4-benzyl-3-[8-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]octyl]-5-(phenoxymethyl)-1,2,4-triazole

>  <XlogP>
8.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCCCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCCCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C40H44N6O2/c1(3-17-27-37-41-43-39(31-47-35-23-13-7-14-24-35)45(37)29-33-19-9-5-10-20-33)2-4-18-28-38-42-44-40(32-48-36-25-15-8-16-26-36)46(38)30-34-21-11-6-12-22-34/h5-16,19-26H,1-4,17-18,27-32H2

>  <InChI Key>
PQDIVTQLXXBRSQ-UHFFFAOYSA-N

