
 CHEMBL1803049

 75 78  0  0  0  0  0  0  0  0999 V2000
   12.4321    9.4580    0.5048 C   0  0  0  0  0
   11.2878   10.3521    0.0525 C   0  0  0  0  0
   10.2948   10.6047    1.1889 C   0  0  0  0  0
    9.1855   11.5848    0.8065 C   0  0  0  0  0
    8.2797   11.0792   -0.1992 N   0  0  0  0  0
    7.2160   10.2460   -0.0259 C   0  0  0  0  0
    6.6571   10.1512   -1.2800 C   0  0  0  0  0
    7.3995   10.9037   -2.1551 N   0  0  0  0  0
    8.3878   11.4729   -1.4783 N   0  0  0  0  0
    5.4674    9.3965   -1.7568 C   0  0  0  0  0
    4.3033    9.4155   -0.7692 C   0  0  0  0  0
    3.0861    8.6791   -1.3242 C   0  0  0  0  0
    1.9999    8.7275   -0.3987 O   0  0  0  0  0
    1.1871    9.8277   -0.3433 C   0  0  0  0  0
    0.2017    9.8838    0.6611 C   0  0  0  0  0
   -0.6282   11.0159    0.7581 C   0  0  0  0  0
   -0.5135   12.0884   -0.1328 C   0  0  0  0  0
    0.4561   12.0168   -1.1346 C   0  0  0  0  0
    1.2956   10.9044   -1.2352 C   0  0  0  0  0
   -1.4176   13.2973   -0.0300 C   0  0  0  0  0
   -1.2547   14.0887    1.2024 N   0  0  0  0  0
    0.1240   14.6001    1.3957 C   0  0  0  0  0
    0.5912   15.6515    0.3648 C   0  0  0  0  0
   -0.3733   16.7715    0.2607 N   0  0  0  0  0
   -1.7843   16.3582    0.1358 C   0  0  0  0  0
   -2.1538   15.2726    1.1811 C   0  0  0  0  0
    0.1029   17.7601   -0.6352 C   0  0  0  0  0
   -0.3805   17.8683   -1.9520 C   0  0  0  0  0
    0.1416   18.8031   -2.8497 C   0  0  0  0  0
    1.1660   19.6534   -2.4516 C   0  0  0  0  0
    1.6605   19.5796   -1.1512 C   0  0  0  0  0
    1.1301   18.6566   -0.2385 C   0  0  0  0  0
    1.5845   18.5486    1.0574 O   0  0  0  0  0
    2.1131   19.7393    1.6300 C   0  0  0  0  0
   -0.0856    8.9569    1.6311 O   0  0  0  0  0
    0.5546    7.6921    1.5858 C   0  0  0  0  0
   13.1226    9.2773   -0.3249 H   0  0  0  0  0
   12.0595    8.4899    0.8543 H   0  0  0  0  0
   12.9955    9.9241    1.3195 H   0  0  0  0  0
   10.7810    9.8756   -0.7940 H   0  0  0  0  0
   11.6963   11.3043   -0.3051 H   0  0  0  0  0
   10.8346   11.0177    2.0499 H   0  0  0  0  0
    9.8586    9.6519    1.5134 H   0  0  0  0  0
    9.6044   12.5312    0.4451 H   0  0  0  0  0
    8.5777   11.8147    1.6896 H   0  0  0  0  0
    6.9522    9.8230    0.9328 H   0  0  0  0  0
    5.7659    8.3614   -1.9637 H   0  0  0  0  0
    5.1352    9.8278   -2.7101 H   0  0  0  0  0
    4.0430   10.4497   -0.5147 H   0  0  0  0  0
    4.5947    8.9475    0.1804 H   0  0  0  0  0
    3.3422    7.6185   -1.4374 H   0  0  0  0  0
    2.7932    9.0146   -2.3247 H   0  0  0  0  0
   -1.3750   11.0584    1.5497 H   0  0  0  0  0
    0.5750   12.8307   -1.8467 H   0  0  0  0  0
    2.0329   10.9238   -2.0297 H   0  0  0  0  0
   -2.4504   12.9269   -0.0799 H   0  0  0  0  0
   -1.2813   13.9097   -0.9287 H   0  0  0  0  0
    0.8435   13.7740    1.4296 H   0  0  0  0  0
    0.1711   15.0526    2.3958 H   0  0  0  0  0
    1.5768   16.0113    0.6841 H   0  0  0  0  0
    0.7209   15.1770   -0.6161 H   0  0  0  0  0
   -2.4333   17.2282    0.2932 H   0  0  0  0  0
   -2.0005   15.9610   -0.8610 H   0  0  0  0  0
   -2.1404   15.7276    2.1804 H   0  0  0  0  0
   -3.1892   14.9485    1.0188 H   0  0  0  0  0
   -1.1524   17.2025   -2.3222 H   0  0  0  0  0
   -0.2432   18.8521   -3.8647 H   0  0  0  0  0
    1.5847   20.3683   -3.1546 H   0  0  0  0  0
    2.4739   20.2430   -0.8760 H   0  0  0  0  0
    1.4716   20.6060    1.4352 H   0  0  0  0  0
    3.1329   19.9179    1.2750 H   0  0  0  0  0
    2.1591   19.5977    2.7135 H   0  0  0  0  0
    0.1124    7.0709    2.3713 H   0  0  0  0  0
    1.6216    7.7822    1.8114 H   0  0  0  0  0
    0.3746    7.1825    0.6339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 46  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 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 29 30  2  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
 30 68  1  0  0  0
 31 32  2  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
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 35 36  1  0  0  0
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 36 74  1  0  0  0
 36 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1803049

>  <PubChem CID>
53361302

>  <Formula>
C28H39N5O3

>  <Molecular Weight>
493.652000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN1C=C(N=N1)CCCOC2=C(C=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4OC)OC

>  <Isomeric SMILES>
CCCCN1C=C(N=N1)CCCOC2=C(C=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4OC)OC

>  <InChI Std. ID>
InChI=1S/C28H39N5O3/c1-4-5-14-33-22-24(29-30-33)9-8-19-36-27-13-12-23(20-28(27)35-3)21-31-15-17-32(18-16-31)25-10-6-7-11-26(25)34-2/h6-7,10-13,20,22H,4-5,8-9,14-19,21H2,1-3H3

>  <InChI Key>
CSXDCXKRVCLDQH-UHFFFAOYSA-N

