
 CHEMBL1803030

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.8156    4.0289    5.7948 C   0  0  0  0  0
    3.5903    4.0551    4.2911 C   0  0  0  0  0
    3.2184    2.6692    3.7543 C   0  0  0  0  0
    3.0203    2.6445    2.2355 C   0  0  0  0  0
    1.9364    3.4868    1.7832 N   0  0  0  0  0
    2.0224    4.6774    1.1300 C   0  0  0  0  0
    0.7308    5.1565    1.1453 C   0  0  0  0  0
   -0.0879    4.2075    1.7096 N   0  0  0  0  0
    0.6639    3.1815    2.0843 N   0  0  0  0  0
    0.1871    6.4879    0.7494 C   0  0  0  0  0
    1.2446    7.4105    0.4779 O   0  0  0  0  0
    0.9335    8.6998    0.1306 C   0  0  0  0  0
   -0.2497    9.4112    0.3837 C   0  0  0  0  0
   -0.3290   10.7562   -0.0125 C   0  0  0  0  0
    0.7422   11.3968   -0.6591 C   0  0  0  0  0
    1.9094   10.6764   -0.9078 C   0  0  0  0  0
    2.0036    9.3431   -0.5106 C   0  0  0  0  0
    0.6326   12.8551   -1.0543 C   0  0  0  0  0
   -0.5156   13.1382   -1.9352 N   0  0  0  0  0
   -0.6296   14.5877   -2.2001 C   0  0  0  0  0
    0.5276   15.2060   -3.0196 C   0  0  0  0  0
    0.8482   14.4590   -4.2582 N   0  0  0  0  0
    0.7837   12.9775   -4.1299 C   0  0  0  0  0
   -0.3894   12.4867   -3.2536 C   0  0  0  0  0
    1.9170   14.9454   -5.0686 C   0  0  0  0  0
    2.2721   14.2256   -6.2365 C   0  0  0  0  0
    3.3222   14.6037   -7.0811 C   0  0  0  0  0
    4.0563   15.7422   -6.8035 C   0  0  0  0  0
    3.7212   16.5100   -5.6952 C   0  0  0  0  0
    2.6528   16.1463   -4.8491 C   0  0  0  0  0
    2.3855   16.9254   -3.7455 O   0  0  0  0  0
    2.4684   18.3333   -3.9529 C   0  0  0  0  0
   -1.2726    8.7688    1.0250 O   0  0  0  0  0
   -2.4540    9.5013    1.3223 C   0  0  0  0  0
    4.0752    5.0289    6.1561 H   0  0  0  0  0
    4.6328    3.3496    6.0586 H   0  0  0  0  0
    2.9128    3.7025    6.3209 H   0  0  0  0  0
    4.4985    4.4152    3.7954 H   0  0  0  0  0
    2.7932    4.7739    4.0729 H   0  0  0  0  0
    2.3073    2.3183    4.2544 H   0  0  0  0  0
    4.0142    1.9587    4.0104 H   0  0  0  0  0
    2.7943    1.6261    1.8997 H   0  0  0  0  0
    3.9340    2.9673    1.7239 H   0  0  0  0  0
    2.9557    5.1095    0.8008 H   0  0  0  0  0
   -0.4057    6.8212    1.6060 H   0  0  0  0  0
   -0.4443    6.3748   -0.1417 H   0  0  0  0  0
   -1.2218   11.3472    0.1661 H   0  0  0  0  0
    2.7575   11.1425   -1.4050 H   0  0  0  0  0
    2.9222    8.7939   -0.7002 H   0  0  0  0  0
    1.5819   13.1838   -1.4927 H   0  0  0  0  0
    0.5205   13.4237   -0.1210 H   0  0  0  0  0
   -0.7317   15.1303   -1.2514 H   0  0  0  0  0
   -1.5721   14.7638   -2.7358 H   0  0  0  0  0
    0.2045   16.2211   -3.2767 H   0  0  0  0  0
    1.4090   15.2553   -2.3698 H   0  0  0  0  0
    0.6219   12.5071   -5.1049 H   0  0  0  0  0
    1.7305   12.6000   -3.7272 H   0  0  0  0  0
   -1.3269   12.6574   -3.8026 H   0  0  0  0  0
   -0.3287   11.3973   -3.1430 H   0  0  0  0  0
    1.7205   13.3426   -6.5381 H   0  0  0  0  0
    3.5582   13.9994   -7.9537 H   0  0  0  0  0
    4.8814   16.0355   -7.4457 H   0  0  0  0  0
    4.3219   17.3895   -5.4880 H   0  0  0  0  0
    2.0684   18.6343   -4.9279 H   0  0  0  0  0
    3.5001   18.6758   -3.8294 H   0  0  0  0  0
    1.8641   18.8192   -3.1804 H   0  0  0  0  0
   -3.1352    8.8311    1.8558 H   0  0  0  0  0
   -2.9559    9.8234    0.4047 H   0  0  0  0  0
   -2.2424   10.3495    1.9815 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1803030

>  <PubChem CID>
53363109

>  <Formula>
C26H35N5O3

>  <Molecular Weight>
465.598000

>  <IUPAC Name>
1-[[4-[(1-butyltriazol-4-yl)methoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN1C=C(N=N1)COC2=C(C=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4OC)OC

>  <Isomeric SMILES>
CCCCN1C=C(N=N1)COC2=C(C=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4OC)OC

>  <InChI Std. ID>
InChI=1S/C26H35N5O3/c1-4-5-12-31-19-22(27-28-31)20-34-25-11-10-21(17-26(25)33-3)18-29-13-15-30(16-14-29)23-8-6-7-9-24(23)32-2/h6-11,17,19H,4-5,12-16,18,20H2,1-3H3

>  <InChI Key>
DXCOQJVYSXJFAX-UHFFFAOYSA-N

