
 CHEMBL193871

 72 75  0  0  0  0  0  0  0  0999 V2000
    2.6159    5.2470   -7.4974 C   0  0  0  0  0
    3.0213    6.5101   -6.9775 O   0  0  0  0  0
    3.9277    6.4427   -5.9561 C   0  0  0  0  0
    3.8269    7.4403   -4.9872 C   0  0  0  0  0
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    6.5459    6.3850   -2.6493 N   0  0  0  0  0
    6.3529    6.9412   -1.4147 C   0  0  0  0  0
    5.3478    7.5274   -1.0287 O   0  0  0  0  0
    7.3817    6.7671   -0.5311 N   0  0  0  0  0
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    9.1106   10.4916    2.2894 C   0  0  0  0  0
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    8.4073    9.8356    0.0577 C   0  0  0  0  0
    7.6272    9.9413   -1.0627 O   0  0  0  0  0
    6.4061   10.6626   -0.9367 C   0  0  0  0  0
   11.0260    7.6779   -1.4955 N   0  0  0  0  0
   11.2889    6.7058   -2.5798 C   0  0  0  0  0
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   11.8119    8.4627   -4.3489 N   0  0  0  0  0
   11.4685    9.4508   -3.2957 C   0  0  0  0  0
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   13.2800    8.2490   -4.4971 C   0  0  0  0  0
   13.6445    7.2017   -5.5806 C   0  0  0  0  0
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   13.9197    8.9924   -7.3409 C   0  0  0  0  0
   13.6588   10.0529   -6.2748 C   0  0  0  0  0
   14.0404    9.5447   -4.8840 C   0  0  0  0  0
    1.7365    5.4110   -8.1276 H   0  0  0  0  0
    2.3277    4.5570   -6.6953 H   0  0  0  0  0
    3.3977    4.8098   -8.1259 H   0  0  0  0  0
    3.0615    8.2069   -5.0775 H   0  0  0  0  0
    4.5689    8.2335   -3.1425 H   0  0  0  0  0
    6.5804    4.7438   -4.6977 H   0  0  0  0  0
    5.0757    4.7274   -6.6150 H   0  0  0  0  0
    7.2112    5.6306   -2.6729 H   0  0  0  0  0
    7.1766    7.2351    0.3446 H   0  0  0  0  0
    8.8787    5.8510   -1.6328 H   0  0  0  0  0
    9.2390    6.1113    0.0700 H   0  0  0  0  0
    9.0935    8.3401   -2.0589 H   0  0  0  0  0
   11.0115    7.9217    1.1690 H   0  0  0  0  0
   10.7554    9.3883    3.1330 H   0  0  0  0  0
    8.9976   11.1378    3.1560 H   0  0  0  0  0
    7.5165   11.4327    1.2346 H   0  0  0  0  0
    5.8133   10.4800   -1.8378 H   0  0  0  0  0
    6.6016   11.7382   -0.8783 H   0  0  0  0  0
    5.8180   10.3227   -0.0768 H   0  0  0  0  0
   10.7317    5.7756   -2.4382 H   0  0  0  0  0
   12.3372    6.3931   -2.4904 H   0  0  0  0  0
   11.2474    6.4352   -4.7407 H   0  0  0  0  0
    9.9843    7.4493   -4.1427 H   0  0  0  0  0
   11.9866   10.4013   -3.4477 H   0  0  0  0  0
   10.4070    9.7092   -3.4072 H   0  0  0  0  0
   12.7903    8.7909   -1.7043 H   0  0  0  0  0
   11.4674    9.7582   -1.1547 H   0  0  0  0  0
   13.7022    7.8929   -3.5504 H   0  0  0  0  0
   13.2000    6.2247   -5.3703 H   0  0  0  0  0
   14.7296    7.0302   -5.5482 H   0  0  0  0  0
   13.5874    6.8985   -7.7168 H   0  0  0  0  0
   12.1796    7.7422   -7.0807 H   0  0  0  0  0
   15.0028    8.8480   -7.4453 H   0  0  0  0  0
   13.5536    9.3426   -8.3127 H   0  0  0  0  0
   14.2392   10.9529   -6.5085 H   0  0  0  0  0
   12.6020   10.3441   -6.2934 H   0  0  0  0  0
   15.1191    9.3348   -4.8725 H   0  0  0  0  0
   13.9026   10.3390   -4.1451 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
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 34 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL193871

>  <PubChem CID>
44401173

>  <Formula>
C27H38N4O3

>  <Molecular Weight>
466.626000

>  <IUPAC Name>
1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-methoxyphenyl)urea

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC(=O)NCC(C2=CC=CC=C2OC)N3CCN(CC3)C4CCCCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC(=O)NCC(C2=CC=CC=C2OC)N3CCN(CC3)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C27H38N4O3/c1-33-23-14-12-21(13-15-23)29-27(32)28-20-25(24-10-6-7-11-26(24)34-2)31-18-16-30(17-19-31)22-8-4-3-5-9-22/h6-7,10-15,22,25H,3-5,8-9,16-20H2,1-2H3,(H2,28,29,32)

>  <InChI Key>
BHODTMHSZWBBFD-UHFFFAOYSA-N

