
 CHEMBL2397477

 87 89  0  0  0  0  0  0  0  0999 V2000
    3.4730   10.5329  -10.3250 C   0  0  0  0  0
    4.6307    9.7516   -9.7244 C   0  0  0  0  0
    4.3764    9.4137   -8.2564 C   0  0  0  0  0
    5.5434    8.6323   -7.6594 C   0  0  0  0  0
    5.3111    8.2907   -6.2697 N   0  0  0  0  0
    4.7096    7.1339   -5.9271 N   0  0  0  0  0
    4.7025    7.2240   -4.5947 C   0  0  0  0  0
    5.2938    8.4357   -4.1899 C   0  0  0  0  0
    5.6800    9.1234   -5.2739 N   0  0  0  0  0
    5.5115    8.9634   -2.8187 C   0  0  0  0  0
    6.8952    8.6076   -2.2814 C   0  0  0  0  0
    7.1268    9.2145   -0.9017 C   0  0  0  0  0
    8.4243    8.8600   -0.4246 O   0  0  0  0  0
    9.4208    9.7995   -0.5097 C   0  0  0  0  0
   10.5029    9.6476    0.3816 C   0  0  0  0  0
   11.5536   10.5704    0.3635 C   0  0  0  0  0
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   10.5015   11.7384   -1.4827 C   0  0  0  0  0
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   12.6600   12.5868   -0.5575 C   0  0  0  0  0
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   12.4091   13.9388   -0.5295 N   0  0  0  0  0
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   11.2028   14.6400    1.4944 C   0  0  0  0  0
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    9.9605   15.2710    3.5863 C   0  0  0  0  0
    8.6980   15.7328    4.2149 N   0  0  0  0  0
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    6.4100   15.1348    3.4150 C   0  0  0  0  0
    5.3903   14.0080    3.3075 C   0  0  0  0  0
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    7.6404   16.6094    6.3887 C   0  0  0  0  0
    7.5190   18.1225    6.5534 C   0  0  0  0  0
    8.7352   18.6548    7.2574 C   0  0  0  0  0
    9.9401   18.1769    6.9143 C   0  0  0  0  0
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    8.5193   20.4303    9.1770 C   0  0  0  0  0
   10.4253    8.5969    1.2628 O   0  0  0  0  0
   11.6563    8.1301    1.8013 C   0  0  0  0  0
    3.6748   10.7615  -11.3761 H   0  0  0  0  0
    3.3209   11.4784   -9.7947 H   0  0  0  0  0
    2.5432    9.9571  -10.2750 H   0  0  0  0  0
    5.5496   10.3421   -9.8171 H   0  0  0  0  0
    4.7781    8.8293  -10.2984 H   0  0  0  0  0
    3.4528    8.8279   -8.1664 H   0  0  0  0  0
    4.2182   10.3374   -7.6856 H   0  0  0  0  0
    6.4711    9.2143   -7.7030 H   0  0  0  0  0
    5.7101    7.6955   -8.2034 H   0  0  0  0  0
    4.2814    6.4266   -3.9986 H   0  0  0  0  0
    4.7404    8.5649   -2.1478 H   0  0  0  0  0
    5.3850   10.0536   -2.8259 H   0  0  0  0  0
    7.6735    8.9445   -2.9767 H   0  0  0  0  0
    7.0143    7.5177   -2.2231 H   0  0  0  0  0
    6.4081    8.7800   -0.1967 H   0  0  0  0  0
    6.9494   10.2966   -0.8816 H   0  0  0  0  0
   12.3879   10.4979    1.0537 H   0  0  0  0  0
   10.5211   12.5225   -2.2359 H   0  0  0  0  0
    8.6615   10.9368   -2.2016 H   0  0  0  0  0
   13.2691   14.4754   -0.5083 H   0  0  0  0  0
   10.3176   14.1015   -0.4053 H   0  0  0  0  0
   11.2209   15.6189   -0.4364 H   0  0  0  0  0
   12.0480   15.2467    1.8438 H   0  0  0  0  0
   11.3591   13.6305    1.8944 H   0  0  0  0  0
    9.0629   14.5638    1.7173 H   0  0  0  0  0
    9.7104   16.2031    1.6448 H   0  0  0  0  0
   10.7821   15.9603    3.8014 H   0  0  0  0  0
   10.2603   14.3010    4.0047 H   0  0  0  0  0
    7.4382   14.2335    5.1010 H   0  0  0  0  0
    8.0677   13.7880    3.5534 H   0  0  0  0  0
    6.6447   15.5024    2.4094 H   0  0  0  0  0
    5.9551   15.9687    3.9590 H   0  0  0  0  0
    5.7594   13.2101    2.6551 H   0  0  0  0  0
    4.4505   14.3810    2.8890 H   0  0  0  0  0
    5.1753   13.5743    4.2898 H   0  0  0  0  0
    9.2580   15.2308    6.1737 H   0  0  0  0  0
    7.6550   16.1565    7.3912 H   0  0  0  0  0
    6.7219   16.2322    5.9361 H   0  0  0  0  0
    6.6143   18.3429    7.1326 H   0  0  0  0  0
    7.4061   18.6131    5.5791 H   0  0  0  0  0
   10.8460   18.5410    7.3919 H   0  0  0  0  0
   10.2030   17.7651    4.8817 H   0  0  0  0  0
   11.0229   16.6324    5.9528 H   0  0  0  0  0
    8.4360   21.1451    9.9624 H   0  0  0  0  0
   11.4651    7.1675    2.2857 H   0  0  0  0  0
   12.0308    8.8178    2.5661 H   0  0  0  0  0
   12.4041    7.9656    1.0177 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2397477

>  <PubChem CID>
73353534

>  <Formula>
C32H47N5O3

>  <Molecular Weight>
549.760000

>  <IUPAC Name>
4-[3-(2-butyltriazol-4-yl)propoxy]-N-[4-[[(1R)-4-ethynylcyclohex-3-en-1-yl]-propylamino]butyl]-3-methoxybenzamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1N=CC(=N1)CCCOC2=C(C=C(C=C2)C(=O)NCCCCN(CCC)C3CCC(=CC3)C#C)OC

>  <Isomeric SMILES>
CCCCN1N=CC(=N1)CCCOC2=C(C=C(C=C2)C(=O)NCCCCN(CCC)[C@@H]3CCC(=CC3)C#C)OC

>  <InChI Std. ID>
InChI=1S/C32H47N5O3/c1-5-8-22-37-34-25-28(35-37)12-11-23-40-30-18-15-27(24-31(30)39-4)32(38)33-19-9-10-21-36(20-6-2)29-16-13-26(7-3)14-17-29/h3,13,15,18,24-25,29H,5-6,8-12,14,16-17,19-23H2,1-2,4H3,(H,33,38)/t29-/m0/s1

>  <InChI Key>
HKOJNCZKZSYFEQ-LJAQVGFWSA-N

