
 CHEMBL2397478

 87 89  0  0  0  0  0  0  0  0999 V2000
    3.4730   10.5329  -10.3250 C   0  0  0  0  0
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    3.3209   11.4784   -9.7947 H   0  0  0  0  0
    2.5432    9.9571  -10.2750 H   0  0  0  0  0
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    4.7781    8.8293  -10.2984 H   0  0  0  0  0
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    5.3850   10.0536   -2.8259 H   0  0  0  0  0
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    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
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   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
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   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
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M  END

>  <Chemical Name>
CHEMBL2397478

>  <PubChem CID>
73347474

>  <Formula>
C32H47N5O3

>  <Molecular Weight>
549.760000

>  <IUPAC Name>
4-[3-(2-butyltriazol-4-yl)propoxy]-N-[4-[[(1S)-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-/m1/s1

>  <InChI Key>
HKOJNCZKZSYFEQ-GDLZYMKVSA-N

