
 CHEMBL62754

 81 83  0  0  0  0  0  0  0  0999 V2000
    8.2213   10.3572   -1.4189 C   0  0  0  0  0
    7.9100    8.8947   -1.6978 C   0  0  0  0  0
    7.6391    8.1363   -0.4014 C   0  0  0  0  0
    7.3323    6.6552   -0.6513 C   0  0  0  0  0
    6.9961    5.9704    0.6724 C   0  0  0  0  0
    6.6764    4.5392    0.5691 N   0  0  0  0  0
    5.2516    4.1982    0.6741 C   0  0  0  0  0
    4.4684    4.4409   -0.6200 C   0  0  0  0  0
    3.0121    3.9905   -0.4859 C   0  0  0  0  0
    2.2700    4.1178   -1.8166 C   0  0  0  0  0
    0.8114    3.7085   -1.6858 C   0  0  0  0  0
    7.4902    3.5636    0.0089 C   0  0  0  0  0
    6.9985    2.5737   -0.5397 O   0  0  0  0  0
    8.8617    3.7140    0.0502 N   0  0  0  0  0
    9.6517    2.7960   -0.7980 C   0  0  0  0  0
   11.1576    2.7997   -0.4674 C   0  0  0  0  0
   11.6365    4.1754   -0.2837 N   0  0  0  0  0
   10.9038    4.9260    0.7812 C   0  0  0  0  0
    9.6039    4.1974    1.2128 C   0  0  0  0  0
   11.6901    5.0777    2.0813 C   0  0  0  0  0
   11.3629    5.7840    3.0254 O   0  0  0  0  0
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   14.1426    8.1401   -4.2279 C   0  0  0  0  0
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   13.9513    6.5922    0.5922 C   0  0  0  0  0
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   13.5325    8.6489    1.7871 C   0  0  0  0  0
   12.5561    8.9955    0.8500 C   0  0  0  0  0
   12.2705    8.1369   -0.2091 C   0  0  0  0  0
   15.1930    6.9887    2.5236 O   0  0  0  0  0
   15.3225    7.6807    3.7596 C   0  0  0  0  0
    8.4011   10.8939   -2.3564 H   0  0  0  0  0
    9.1147   10.4565   -0.7937 H   0  0  0  0  0
    7.3873   10.8455   -0.9039 H   0  0  0  0  0
    8.7541    8.4395   -2.2284 H   0  0  0  0  0
    7.0364    8.8315   -2.3551 H   0  0  0  0  0
    6.7933    8.6024    0.1199 H   0  0  0  0  0
    8.5092    8.2203    0.2613 H   0  0  0  0  0
    8.1974    6.1769   -1.1236 H   0  0  0  0  0
    6.4949    6.5609   -1.3489 H   0  0  0  0  0
    6.1359    6.4762    1.1307 H   0  0  0  0  0
    7.8089    6.1272    1.3789 H   0  0  0  0  0
    4.8164    4.7688    1.5032 H   0  0  0  0  0
    5.1685    3.1403    0.9574 H   0  0  0  0  0
    4.9425    3.9068   -1.4515 H   0  0  0  0  0
    4.4927    5.5058   -0.8759 H   0  0  0  0  0
    2.5116    4.5971    0.2787 H   0  0  0  0  0
    2.9753    2.9482   -0.1475 H   0  0  0  0  0
    2.7524    3.4847   -2.5704 H   0  0  0  0  0
    2.3234    5.1509   -2.1784 H   0  0  0  0  0
    0.7221    2.6753   -1.3373 H   0  0  0  0  0
    0.3087    3.7851   -2.6551 H   0  0  0  0  0
    0.2848    4.3575   -0.9782 H   0  0  0  0  0
    9.4871    3.1145   -1.8343 H   0  0  0  0  0
    9.2673    1.7741   -0.6966 H   0  0  0  0  0
   11.3495    2.2597    0.4678 H   0  0  0  0  0
   11.6945    2.2590   -1.2528 H   0  0  0  0  0
   10.6499    5.9128    0.3898 H   0  0  0  0  0
    9.8406    3.3059    1.8128 H   0  0  0  0  0
    9.0049    4.7947    1.8948 H   0  0  0  0  0
   13.1900    4.5197    3.0345 H   0  0  0  0  0
   11.8939    5.0250   -3.8178 H   0  0  0  0  0
   12.5177    5.7886   -6.0502 H   0  0  0  0  0
   13.9596    7.7879   -6.3448 H   0  0  0  0  0
   14.7837    9.0100   -4.3489 H   0  0  0  0  0
   14.2329    8.2460   -2.1083 H   0  0  0  0  0
   14.5154    5.6680    0.4865 H   0  0  0  0  0
   13.7277    9.3431    2.5977 H   0  0  0  0  0
   12.0166    9.9340    0.9482 H   0  0  0  0  0
   11.5005    8.4091   -0.9282 H   0  0  0  0  0
   16.0703    7.1539    4.3600 H   0  0  0  0  0
   14.3792    7.6697    4.3167 H   0  0  0  0  0
   15.6805    8.7039    3.6065 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
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  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL62754

>  <PubChem CID>
44303885

>  <Formula>
C30H42N4O5

>  <Molecular Weight>
538.689000

>  <IUPAC Name>
(2S)-4-(dipentylcarbamoyl)-1-[(3-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCN(CCCCC)C(=O)N1CCN(C(C1)C(=O)O)C(=O)N(C2=CC=CC=C2)C3=CC(=CC=C3)OC

>  <Isomeric SMILES>
CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)O)C(=O)N(C2=CC=CC=C2)C3=CC(=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C30H42N4O5/c1-4-6-11-18-31(19-12-7-5-2)29(37)32-20-21-33(27(23-32)28(35)36)30(38)34(24-14-9-8-10-15-24)25-16-13-17-26(22-25)39-3/h8-10,13-17,22,27H,4-7,11-12,18-21,23H2,1-3H3,(H,35,36)/t27-/m0/s1

>  <InChI Key>
AESSEABGCWSSDX-MHZLTWQESA-N

