
 CHEMBL445669

 99104  0  0  0  0  0  0  0  0999 V2000
   10.1741   -2.0762    9.0973 C   0  0  0  0  0
   10.3864   -1.8794    7.7003 O   0  0  0  0  0
    9.4124   -2.3891    6.9046 C   0  0  0  0  0
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    8.4558   -1.9349    4.6643 C   0  0  0  0  0
    9.4765    0.3428    1.7849 C   0  0  0  0  0
   10.1714    1.6389    1.7793 N   0  0  0  0  0
    9.4301    2.8606    2.1989 C   0  0  0  0  0
    8.3492    3.2605    1.1749 C   0  0  0  0  0
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    6.5033    3.3469    2.9066 C   0  0  0  0  0
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    3.4127    3.8512    2.6631 C   0  0  0  0  0
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    0.2545    5.9726    2.5955 N   0  0  0  0  0
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    7.8781    2.3849    0.7163 H   0  0  0  0  0
    8.8218    3.8078    0.3499 H   0  0  0  0  0
    7.7115    5.0304    2.2231 H   0  0  0  0  0
    6.5557    4.4428    1.0346 H   0  0  0  0  0
    5.8243    2.6445    2.4098 H   0  0  0  0  0
    7.1459    2.4974    4.8238 H   0  0  0  0  0
    7.3015    1.4282    3.4584 H   0  0  0  0  0
    9.0313    3.8414    4.0739 H   0  0  0  0  0
    9.5221    2.1830    4.2806 H   0  0  0  0  0
    6.3084    5.0915    4.1753 H   0  0  0  0  0
    5.3055    3.7402    4.6713 H   0  0  0  0  0
    4.7529    5.4786    2.2140 H   0  0  0  0  0
    3.1858    3.1895    3.5088 H   0  0  0  0  0
    3.8402    3.2239    1.8740 H   0  0  0  0  0
    2.3126    4.9734    1.1919 H   0  0  0  0  0
    1.4157    3.6299    1.8964 H   0  0  0  0  0
    1.2156    4.8351    4.0534 H   0  0  0  0  0
    2.6846    7.1302    2.6417 H   0  0  0  0  0
    2.0194    7.1715    4.2734 H   0  0  0  0  0
    4.4625    6.7516    4.2768 H   0  0  0  0  0
    3.5597    5.4407    5.0286 H   0  0  0  0  0
   -0.4094    5.2281    2.3853 H   0  0  0  0  0
   -0.1927    6.5652    3.2940 H   0  0  0  0  0
   11.9652   -0.3092    1.3738 H   0  0  0  0  0
   13.3035    0.7620    1.0812 H   0  0  0  0  0
   12.5342    1.2474   -1.2078 H   0  0  0  0  0
   11.0553    0.3452   -0.9669 H   0  0  0  0  0
   12.4083   -1.7556   -0.5718 H   0  0  0  0  0
   13.8834   -0.8477   -0.8330 H   0  0  0  0  0
   11.6249   -2.3946   -5.3241 H   0  0  0  0  0
   13.4448   -1.0659   -6.9840 H   0  0  0  0  0
   15.3290    0.5564   -6.8817 H   0  0  0  0  0
   16.0767    1.4760   -4.7139 H   0  0  0  0  0
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   10.9696   -3.1940   -1.7144 H   0  0  0  0  0
   10.7982   -3.8505   -3.3181 H   0  0  0  0  0
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    7.1915   -0.4448   -1.0286 H   0  0  0  0  0
    9.4176   -1.4923   -0.8626 H   0  0  0  0  0
    5.4199   -0.0619   -2.3903 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL445669

>  <PubChem CID>
44434698

>  <Formula>
C41H51N3O4

>  <Molecular Weight>
649.876000

>  <IUPAC Name>
methyl 4-[[[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-[4-[2-[(4-hydroxyphenyl)methyl]-1H-indol-3-yl]butanoyl]amino]methyl]benzoate

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C1=CC=C(C=C1)CN(C2CCC(CC2)CC3CCC(CC3)N)C(=O)CCCC4=C(NC5=CC=CC=C54)CC6=CC=C(C=C6)O

>  <Isomeric SMILES>
COC(=O)C1=CC=C(C=C1)CN(C2CCC(CC2)CC3CCC(CC3)N)C(=O)CCCC4=C(NC5=CC=CC=C54)CC6=CC=C(C=C6)O

>  <InChI Std. ID>
InChI=1S/C41H51N3O4/c1-48-41(47)32-17-9-31(10-18-32)27-44(34-21-13-29(14-22-34)25-28-11-19-33(42)20-12-28)40(46)8-4-6-37-36-5-2-3-7-38(36)43-39(37)26-30-15-23-35(45)24-16-30/h2-3,5,7,9-10,15-18,23-24,28-29,33-34,43,45H,4,6,8,11-14,19-22,25-27,42H2,1H3

>  <InChI Key>
ALEPAKIZRXGWQO-UHFFFAOYSA-N

