
 CHEMBL194933

 89 94  0  0  0  0  0  0  0  0999 V2000
    2.7108    1.1215   -4.1224 C   0  0  0  0  0
    2.0897   -0.1205   -4.0335 C   0  0  0  0  0
    2.7632   -1.2022   -3.4592 C   0  0  0  0  0
    4.0702   -1.0583   -2.9681 C   0  0  0  0  0
    4.6867    0.1981   -3.0774 C   0  0  0  0  0
    4.0085    1.2815   -3.6444 C   0  0  0  0  0
    4.7962   -2.2228   -2.3297 C   0  0  0  0  0
    4.3781   -2.4351   -0.9544 N   0  0  0  0  0
    4.8615   -1.8131    0.1753 C   0  0  0  0  0
    4.1449   -2.1984    1.2101 N   0  0  0  0  0
    3.2647   -3.1560    0.7872 N   0  0  0  0  0
    3.4643   -3.3595   -0.4992 C   0  0  0  0  0
    2.8532   -4.4495   -1.3051 C   0  0  0  0  0
    3.7871   -5.5355   -1.3751 O   0  0  0  0  0
    3.8568   -6.3737   -0.2923 C   0  0  0  0  0
    5.1086   -6.9513   -0.0616 C   0  0  0  0  0
    5.2991   -7.8325    1.0057 C   0  0  0  0  0
    4.2317   -8.1550    1.8401 C   0  0  0  0  0
    2.9770   -7.5980    1.6039 C   0  0  0  0  0
    2.7879   -6.7121    0.5384 C   0  0  0  0  0
    6.0294   -0.8951    0.2393 C   0  0  0  0  0
    5.6022    0.5534    0.4582 C   0  0  0  0  0
    6.7908    1.4932    0.2680 C   0  0  0  0  0
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    7.6717    8.3446   -1.2313 N   0  0  0  0  0
    7.4392    9.6354   -0.8641 N   0  0  0  0  0
    7.6788    9.7585    0.4266 C   0  0  0  0  0
    8.0396    8.5210    0.9259 N   0  0  0  0  0
    8.1501    8.1366    2.3271 C   0  0  0  0  0
    9.5240    8.3346    2.9229 C   0  0  0  0  0
    9.7975    9.4370    3.7477 C   0  0  0  0  0
   11.0584    9.6077    4.3250 C   0  0  0  0  0
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    7.5026   11.0112    1.2156 C   0  0  0  0  0
    8.2242   12.0762    0.5864 O   0  0  0  0  0
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    8.4547   13.2656   -1.4092 C   0  0  0  0  0
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    6.5755   14.2343   -2.5737 C   0  0  0  0  0
    5.7232   13.7539   -1.5813 C   0  0  0  0  0
    6.2353   13.0240   -0.5036 C   0  0  0  0  0
    2.1840    1.9652   -4.5631 H   0  0  0  0  0
    1.0770   -0.2473   -4.4083 H   0  0  0  0  0
    2.2478   -2.1565   -3.4049 H   0  0  0  0  0
    5.7002    0.3540   -2.7155 H   0  0  0  0  0
    4.4926    2.2532   -3.7106 H   0  0  0  0  0
    5.8798   -2.0691   -2.3449 H   0  0  0  0  0
    4.6200   -3.1378   -2.9041 H   0  0  0  0  0
    2.6751   -4.1239   -2.3333 H   0  0  0  0  0
    1.8729   -4.7417   -0.9211 H   0  0  0  0  0
    5.9473   -6.7013   -0.7051 H   0  0  0  0  0
    6.2802   -8.2624    1.1884 H   0  0  0  0  0
    4.3754   -8.8373    2.6736 H   0  0  0  0  0
    2.1407   -7.8493    2.2513 H   0  0  0  0  0
    1.7909   -6.3156    0.3874 H   0  0  0  0  0
    6.6430   -0.9783   -0.6626 H   0  0  0  0  0
    6.6757   -1.2097    1.0687 H   0  0  0  0  0
    5.1902    0.6734    1.4683 H   0  0  0  0  0
    4.8014    0.8243   -0.2390 H   0  0  0  0  0
    7.2618    1.2975   -0.7035 H   0  0  0  0  0
    7.5470    1.2924    1.0370 H   0  0  0  0  0
    5.9216    3.1756    1.3087 H   0  0  0  0  0
    5.5893    3.1459   -0.4264 H   0  0  0  0  0
    8.0236    3.6162   -0.8800 H   0  0  0  0  0
    8.3114    3.7069    0.8580 H   0  0  0  0  0
    6.6605    5.6012    1.0131 H   0  0  0  0  0
    6.4061    5.5161   -0.7271 H   0  0  0  0  0
    8.8142    5.9782   -1.1393 H   0  0  0  0  0
    9.1365    5.9997    0.5747 H   0  0  0  0  0
    7.8532    7.0867    2.4239 H   0  0  0  0  0
    7.3970    8.7065    2.8848 H   0  0  0  0  0
    9.0305   10.1739    3.9715 H   0  0  0  0  0
   11.2542   10.4702    4.9574 H   0  0  0  0  0
   13.0429    8.8025    4.5523 H   0  0  0  0  0
   12.5833    6.8210    3.1360 H   0  0  0  0  0
   10.3813    6.5005    2.1316 H   0  0  0  0  0
    7.9382   10.9128    2.2092 H   0  0  0  0  0
    6.4444   11.2294    1.3775 H   0  0  0  0  0
    9.5219   13.0681   -1.3511 H   0  0  0  0  0
    8.6138   14.3600   -3.2588 H   0  0  0  0  0
    6.1731   14.7937   -3.4138 H   0  0  0  0  0
    4.6553   13.9450   -1.6457 H   0  0  0  0  0
    5.5379   12.6876    0.2534 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
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  3  4  2  0  0  0
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  5  6  2  0  0  0
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  9 10  2  0  0  0
  9 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL194933

>  <PubChem CID>
11331067

>  <Formula>
C39H42N6O2

>  <Molecular Weight>
626.805000

>  <IUPAC Name>
4-benzyl-3-[7-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]heptyl]-5-(phenoxymethyl)-1,2,4-triazole

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C39H42N6O2/c1(2-16-26-36-40-42-38(30-46-34-22-12-6-13-23-34)44(36)28-32-18-8-4-9-19-32)3-17-27-37-41-43-39(31-47-35-24-14-7-15-25-35)45(37)29-33-20-10-5-11-21-33/h4-15,18-25H,1-3,16-17,26-31H2

>  <InChI Key>
JEJCJXWOVQDDNO-UHFFFAOYSA-N

