
 CHEMBL372706

 83 88  0  0  0  0  0  0  0  0999 V2000
    2.1107    1.4575   -3.7712 C   0  0  0  0  0
    1.4372    0.2568   -3.5635 C   0  0  0  0  0
    2.1254   -0.8603   -3.0841 C   0  0  0  0  0
    3.5002   -0.7952   -2.8098 C   0  0  0  0  0
    4.1677    0.4181   -3.0389 C   0  0  0  0  0
    3.4765    1.5372   -3.5082 C   0  0  0  0  0
    4.2434   -1.9975   -2.2691 C   0  0  0  0  0
    3.9883   -2.1998   -0.8540 N   0  0  0  0  0
    4.6111   -1.5763    0.2045 C   0  0  0  0  0
    4.0130   -1.9375    1.3200 N   0  0  0  0  0
    3.0752   -2.8844    1.0142 N   0  0  0  0  0
    3.1217   -3.1056   -0.2849 C   0  0  0  0  0
    2.4058   -4.1943   -1.0013 C   0  0  0  0  0
    3.3004   -5.3070   -1.1386 O   0  0  0  0  0
    3.4443   -6.1355   -0.0561 C   0  0  0  0  0
    4.6989   -6.7382    0.0779 C   0  0  0  0  0
    4.9573   -7.6141    1.1352 C   0  0  0  0  0
    3.9554   -7.9049    2.0578 C   0  0  0  0  0
    2.6974   -7.3235    1.9189 C   0  0  0  0  0
    2.4398   -6.4432    0.8626 C   0  0  0  0  0
    5.8012   -0.6914    0.1194 C   0  0  0  0  0
    5.4473    0.7756    0.3494 C   0  0  0  0  0
    6.6363    1.6600   -0.0182 C   0  0  0  0  0
    6.2917    3.1457    0.0526 C   0  0  0  0  0
    7.5025    3.9752   -0.3672 C   0  0  0  0  0
    7.2181    5.4317   -0.3927 C   0  0  0  0  0
    6.8027    6.0776   -1.4595 N   0  0  0  0  0
    6.6560    7.3911   -1.1325 N   0  0  0  0  0
    7.0006    7.5542    0.1298 C   0  0  0  0  0
    7.3451    6.3223    0.6537 N   0  0  0  0  0
    7.5475    5.9911    2.0577 C   0  0  0  0  0
    8.9714    6.1501    2.5396 C   0  0  0  0  0
    9.3506    7.2656    3.3022 C   0  0  0  0  0
   10.6576    7.3999    3.7761 C   0  0  0  0  0
   11.6028    6.4168    3.5114 C   0  0  0  0  0
   11.2405    5.2934    2.7717 C   0  0  0  0  0
    9.9351    5.1601    2.2966 C   0  0  0  0  0
    6.9420    8.8436    0.8765 C   0  0  0  0  0
    7.6214    9.8593    0.1300 O   0  0  0  0  0
    6.9175   10.5252   -0.8367 C   0  0  0  0  0
    7.6772   10.9686   -1.9228 C   0  0  0  0  0
    7.0787   11.6701   -2.9709 C   0  0  0  0  0
    5.7144   11.9462   -2.9307 C   0  0  0  0  0
    4.9549   11.5253   -1.8407 C   0  0  0  0  0
    5.5551   10.8207   -0.7921 C   0  0  0  0  0
    1.5737    2.3302   -4.1362 H   0  0  0  0  0
    0.3709    0.1933   -3.7708 H   0  0  0  0  0
    1.5674   -1.7802   -2.9285 H   0  0  0  0  0
    5.2333    0.5116   -2.8458 H   0  0  0  0  0
    4.0023    2.4771   -3.6661 H   0  0  0  0  0
    5.3229   -1.8968   -2.4173 H   0  0  0  0  0
    3.9529   -2.8976   -2.8218 H   0  0  0  0  0
    2.1326   -3.8838   -2.0133 H   0  0  0  0  0
    1.4622   -4.4504   -0.5138 H   0  0  0  0  0
    5.4858   -6.5136   -0.6356 H   0  0  0  0  0
    5.9401   -8.0638    1.2410 H   0  0  0  0  0
    4.1529   -8.5835    2.8844 H   0  0  0  0  0
    1.9117   -7.5514    2.6346 H   0  0  0  0  0
    1.4420   -6.0292    0.7881 H   0  0  0  0  0
    6.3084   -0.8142   -0.8422 H   0  0  0  0  0
    6.5272   -1.0092    0.8790 H   0  0  0  0  0
    5.1727    0.9345    1.3993 H   0  0  0  0  0
    4.5747    1.0592   -0.2486 H   0  0  0  0  0
    6.9690    1.4207   -1.0361 H   0  0  0  0  0
    7.4768    1.4406    0.6525 H   0  0  0  0  0
    5.9776    3.4049    1.0702 H   0  0  0  0  0
    5.4420    3.3626   -0.6069 H   0  0  0  0  0
    7.8090    3.6743   -1.3778 H   0  0  0  0  0
    8.3524    3.7507    0.2758 H   0  0  0  0  0
    7.2172    4.9602    2.2239 H   0  0  0  0  0
    6.8648    6.6165    2.6447 H   0  0  0  0  0
    8.6323    8.0408    3.5564 H   0  0  0  0  0
   10.9357    8.2732    4.3620 H   0  0  0  0  0
   12.6186    6.5186    3.8822 H   0  0  0  0  0
   11.9742    4.5125    2.5769 H   0  0  0  0  0
    9.6890    4.2540    1.7515 H   0  0  0  0  0
    7.4791    8.7716    1.8212 H   0  0  0  0  0
    5.9130    9.1011    1.1387 H   0  0  0  0  0
    8.7400   10.7441   -1.9632 H   0  0  0  0  0
    7.6759   11.9912   -3.8195 H   0  0  0  0  0
    5.2430   12.4865   -3.7473 H   0  0  0  0  0
    3.8908   11.7438   -1.8056 H   0  0  0  0  0
    4.9294   10.5307    0.0429 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  3  4  2  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  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
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 19 20  2  0  0  0
 19 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 26  1  0  0  0
 25 68  1  0  0  0
 25 69  1  0  0  0
 26 30  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
 31 71  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 34 35  2  0  0  0
 34 73  1  0  0  0
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 37 76  1  0  0  0
 38 39  1  0  0  0
 38 77  1  0  0  0
 38 78  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
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 41 79  1  0  0  0
 42 43  2  0  0  0
 42 80  1  0  0  0
 43 44  1  0  0  0
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 44 45  2  0  0  0
 44 82  1  0  0  0
 45 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL372706

>  <PubChem CID>
11273402

>  <Formula>
C37H38N6O2

>  <Molecular Weight>
598.751000

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

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H38N6O2/c1-6-16-30(17-7-1)26-42-34(38-40-36(42)28-44-32-20-10-3-11-21-32)24-14-5-15-25-35-39-41-37(29-45-33-22-12-4-13-23-33)43(35)27-31-18-8-2-9-19-31/h1-4,6-13,16-23H,5,14-15,24-29H2

>  <InChI Key>
LCURXQYWHZFBHZ-UHFFFAOYSA-N

