
 CHEMBL421831

 81 84  0  0  0  0  0  0  0  0999 V2000
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    3.0857   -3.8567    0.2785 H   0  0  0  0  0
    4.1086   -3.8143    1.7283 H   0  0  0  0  0
    5.0022   -3.2200   -1.1666 H   0  0  0  0  0
    6.4896   -4.1547    1.3547 H   0  0  0  0  0
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    8.8848   -2.8447    0.7048 H   0  0  0  0  0
    8.0223   -1.8661   -0.4708 H   0  0  0  0  0
   10.3150   -2.4562   -2.9232 H   0  0  0  0  0
    3.0051   -2.7958    5.5001 H   0  0  0  0  0
    4.3004   -1.5801    5.4385 H   0  0  0  0  0
    6.6235   -2.4867    4.4524 H   0  0  0  0  0
    8.3363   -4.1748    4.9601 H   0  0  0  0  0
    5.3357   -6.6515    6.8158 H   0  0  0  0  0
    3.6266   -4.9674    6.3037 H   0  0  0  0  0
    9.2718   -5.2025    7.3548 H   0  0  0  0  0
   10.9911   -6.8741    7.8582 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL421831

>  <PubChem CID>
44374481

>  <Formula>
C32H42N2O5

>  <Molecular Weight>
534.697000

>  <IUPAC Name>
(Z)-6-[(1R,5S)-2-[[4-[4-(2-amino-2-oxoethyl)phenyl]phenyl]methoxy]-5-(azepan-1-yl)cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCCN(CC1)C2CCC(C2OCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)N

>  <Isomeric SMILES>
C1CCCN(CC1)[C@H]2CCC([C@@H]2OC/C=C\CCC(=O)O)OCC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C32H42N2O5/c33-30(35)22-24-9-13-26(14-10-24)27-15-11-25(12-16-27)23-39-29-18-17-28(34-19-5-1-2-6-20-34)32(29)38-21-7-3-4-8-31(36)37/h3,7,9-16,28-29,32H,1-2,4-6,8,17-23H2,(H2,33,35)(H,36,37)/b7-3-/t28-,29?,32+/m0/s1

>  <InChI Key>
CEKMCURBOQYMIO-KWDMWAAPSA-N

