
 CHEMBL408800

 87 91  0  0  0  0  0  0  0  0999 V2000
    0.8376    9.9623   -2.8182 C   0  0  0  0  0
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   12.3681    9.6422    5.7728 O   0  0  0  0  0
   -0.1777   10.2261   -3.1326 H   0  0  0  0  0
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    2.0725    4.0004   -0.7990 H   0  0  0  0  0
    5.4673    2.5077   -1.8447 H   0  0  0  0  0
    5.8760   -1.2967    0.0542 H   0  0  0  0  0
    4.5530   -0.4866    2.0064 H   0  0  0  0  0
    3.7137    1.8251    2.0519 H   0  0  0  0  0
    5.8908    4.8923   -1.5498 H   0  0  0  0  0
    6.8174    4.0726   -0.3149 H   0  0  0  0  0
    7.5755    5.5752    1.6503 H   0  0  0  0  0
    8.2937    7.0523    1.0971 H   0  0  0  0  0
   10.0109    5.3303    1.1332 H   0  0  0  0  0
    8.9975    4.2121    0.2427 H   0  0  0  0  0
   10.4757    4.9108   -1.3670 H   0  0  0  0  0
    9.1654    6.4482   -2.9423 H   0  0  0  0  0
    8.4129    4.9592   -2.3936 H   0  0  0  0  0
    7.8438    7.7710   -1.3549 H   0  0  0  0  0
    6.7872    6.7809   -2.3048 H   0  0  0  0  0
    9.5366    8.5824    0.0211 H   0  0  0  0  0
   12.6067    4.9738   -1.2897 H   0  0  0  0  0
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   11.1738   10.9695   -0.1312 H   0  0  0  0  0
   12.9110   10.6924   -0.2610 H   0  0  0  0  0
   14.1740    9.6197    1.6458 H   0  0  0  0  0
   14.3173    9.3494    4.1020 H   0  0  0  0  0
   10.1421   10.3278    4.4584 H   0  0  0  0  0
    9.9913   10.6176    2.0227 H   0  0  0  0  0
   11.4991    9.7819    6.1821 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL408800

>  <PubChem CID>
516253

>  <Formula>
C34H45FN4O3

>  <Molecular Weight>
576.757000

>  <IUPAC Name>
(2R,3R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-hydroxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C(=O)O)N1CC(C(C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=C(C=C5)O

>  <Isomeric SMILES>
CC[C@@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C34H45FN4O3/c1-4-23(3)33(34(41)42)38-21-27(31(22-38)26-7-6-8-28(35)18-26)20-37-15-13-25(14-16-37)32-19-29(36-39(32)5-2)17-24-9-11-30(40)12-10-24/h6-12,18-19,23,25,27,31,33,40H,4-5,13-17,20-22H2,1-3H3,(H,41,42)/t23-,27+,31-,33-/m1/s1

>  <InChI Key>
AYQPUUZHDGKDRB-KLTPPHAJSA-N

