
 CHEMBL3958533

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.2333    2.4433   -0.9086 C   0  0  0  0  0
    3.8838    1.2174   -0.2799 C   0  0  0  0  0
    4.5509    1.5545    1.0497 C   0  0  0  0  0
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    2.8822    0.1744    0.0356 N   0  0  0  0  0
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    1.6512   -1.8300   -0.8676 C   0  0  0  0  0
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    2.7508    2.1918   -1.8582 H   0  0  0  0  0
    3.9840    3.2162   -1.1053 H   0  0  0  0  0
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    4.6554    0.8270   -0.9573 H   0  0  0  0  0
    3.9663    2.2853    1.6213 H   0  0  0  0  0
    5.5634    1.9509    0.9190 H   0  0  0  0  0
    5.3758   -0.4007    1.3912 H   0  0  0  0  0
    4.6576    0.3278    2.8445 H   0  0  0  0  0
    3.2649   -1.4722    1.4024 H   0  0  0  0  0
    2.4428   -0.0588    2.0650 H   0  0  0  0  0
    3.7843   -1.4113   -1.0472 H   0  0  0  0  0
    2.7332   -0.3641   -1.9960 H   0  0  0  0  0
    0.7063   -1.2759   -0.9320 H   0  0  0  0  0
    1.6494   -2.3077    0.1197 H   0  0  0  0  0
    3.1630   -4.1130   -0.8903 H   0  0  0  0  0
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    0.2302   -3.7864   -4.8689 H   0  0  0  0  0
    0.2062   -1.9996   -3.2014 H   0  0  0  0  0
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    1.6029   -4.7916   -6.6139 H   0  0  0  0  0
    1.4097  -10.9403   -6.4012 H   0  0  0  0  0
    1.7358  -11.5015   -8.0183 H   0  0  0  0  0
   -0.5020  -11.5815   -8.3301 H   0  0  0  0  0
   -0.8496  -10.5885   -6.9138 H   0  0  0  0  0
   -1.0831   -9.6656   -9.5510 H   0  0  0  0  0
   -0.8876   -8.6291   -8.1318 H   0  0  0  0  0
    1.2696   -9.7259   -9.9695 H   0  0  0  0  0
    1.0090   -8.0472   -9.5482 H   0  0  0  0  0
    3.9080   -9.9953   -6.4612 H   0  0  0  0  0
    6.0755   -9.3943   -7.7241 H   0  0  0  0  0
    5.6206  -10.7313   -8.7821 H   0  0  0  0  0
    6.2164  -10.8839   -5.7774 H   0  0  0  0  0
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    4.4674  -12.5801   -6.3729 H   0  0  0  0  0
    5.9916  -13.3067   -5.9210 H   0  0  0  0  0
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    6.0166  -15.5928   -9.3861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  6  7  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
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  8 49  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 21 22  1  0  0  0
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 30 31  1  0  0  0
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 31 32  1  0  0  0
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 32 34  1  0  0  0
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 35 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3958533

>  <PubChem CID>
134154924

>  <Formula>
C30H40N2O3

>  <Molecular Weight>
476.661000

>  <IUPAC Name>
methyl 4-[[1-[4-[4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentanecarbonyl]amino]butanoate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)C4(CCCC4)C(=O)NCCCC(=O)OC

>  <Isomeric SMILES>
C[C@H]1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)C4(CCCC4)C(=O)NCCCC(=O)OC

>  <InChI Std. ID>
InChI=1S/C30H40N2O3/c1-23-7-6-21-32(23)22-17-24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(18-3-4-19-30)29(34)31-20-5-8-28(33)35-2/h9-16,23H,3-8,17-22H2,1-2H3,(H,31,34)/t23-/m0/s1

>  <InChI Key>
AHNFQSQROYKANS-QHCPKHFHSA-N

