
 CHEMBL2435852

 80 85  0  0  0  0  0  0  0  0999 V2000
    3.5131    4.6532   -1.5329 C   0  0  0  0  0
    4.3769    3.4634   -1.2294 C   0  0  0  0  0
    4.0266    2.5127   -0.2628 C   0  0  0  0  0
    4.9408    1.4800   -0.0087 C   0  0  0  0  0
    6.1249    1.4004   -0.7295 C   0  0  0  0  0
    6.3456    2.3346   -1.7297 C   0  0  0  0  0
    5.5193    3.3765   -1.9602 N   0  0  0  0  0
    7.4612    2.2918   -2.5404 O   0  0  0  0  0
    7.8356    1.0725   -3.0603 C   0  0  0  0  0
    9.2079    0.8441   -3.1763 C   0  0  0  0  0
    9.6781   -0.3776   -3.6655 C   0  0  0  0  0
    8.7717   -1.3733   -4.0509 C   0  0  0  0  0
    7.3957   -1.1219   -3.9840 C   0  0  0  0  0
    6.9280    0.1039   -3.5034 C   0  0  0  0  0
    9.2216   -2.7028   -4.5277 C   0  0  0  0  0
    8.5139   -3.5636   -5.0165 O   0  0  0  0  0
   10.5334   -2.9105   -4.3191 O   0  0  0  0  0
    2.7084    2.5141    0.4810 C   0  0  0  0  0
    1.8123    1.4403    0.0175 N   0  0  0  0  0
    1.2201    1.7356   -1.2907 C   0  0  0  0  0
    0.4523    0.5193   -1.7972 C   0  0  0  0  0
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   -4.3250    4.2997   -4.1654 O   0  0  0  0  0
   -3.6701    3.1734   -4.7438 C   0  0  0  0  0
   -4.5126    1.9303   -4.5252 C   0  0  0  0  0
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   -4.3338   -2.1694    2.4606 C   0  0  0  0  0
   -3.2163   -2.8069    1.9278 C   0  0  0  0  0
   -2.7455   -2.4543    0.6607 C   0  0  0  0  0
    3.3903    5.2711   -0.6379 H   0  0  0  0  0
    2.5318    4.3409   -1.8993 H   0  0  0  0  0
    3.9723    5.2788   -2.3059 H   0  0  0  0  0
    4.7153    0.7237    0.7396 H   0  0  0  0  0
    6.8333    0.6048   -0.5319 H   0  0  0  0  0
    9.9132    1.6154   -2.8743 H   0  0  0  0  0
   10.7502   -0.5436   -3.7376 H   0  0  0  0  0
    6.6829   -1.8818   -4.2988 H   0  0  0  0  0
    5.8563    0.2865   -3.4705 H   0  0  0  0  0
   10.6797   -3.8273   -4.6323 H   0  0  0  0  0
    2.2094    3.4891    0.4394 H   0  0  0  0  0
    2.9576    2.3604    1.5407 H   0  0  0  0  0
    1.9996    1.9496   -2.0298 H   0  0  0  0  0
    0.5707    2.6189   -1.2451 H   0  0  0  0  0
    0.0287    0.7419   -2.7842 H   0  0  0  0  0
    1.1637   -0.3015   -1.9643 H   0  0  0  0  0
   -0.3940   -1.0059   -0.5730 H   0  0  0  0  0
   -1.0878    1.8163    0.3633 H   0  0  0  0  0
   -1.1960    0.3240    1.2643 H   0  0  0  0  0
    0.7378    1.8509    1.8128 H   0  0  0  0  0
    1.1636    0.1715    1.5299 H   0  0  0  0  0
   -2.3041   -1.9522   -1.8922 H   0  0  0  0  0
   -3.6221   -0.8957   -3.4908 H   0  0  0  0  0
   -4.9179   -0.9947   -2.2698 H   0  0  0  0  0
   -5.7503    1.0910   -3.0091 H   0  0  0  0  0
   -5.0390    2.8493   -1.2001 H   0  0  0  0  0
   -6.2006    3.2111   -2.4681 H   0  0  0  0  0
   -4.8356    5.1114   -2.3632 H   0  0  0  0  0
   -3.3306    4.2260   -2.3575 H   0  0  0  0  0
   -3.5727    3.3650   -5.8173 H   0  0  0  0  0
   -2.6578    3.0682   -4.3405 H   0  0  0  0  0
   -5.4703    2.0872   -5.0402 H   0  0  0  0  0
   -4.0390    1.0581   -4.9877 H   0  0  0  0  0
   -5.0003   -0.0002   -0.0523 H   0  0  0  0  0
   -5.8390   -0.6621    2.1505 H   0  0  0  0  0
   -4.7040   -2.4470    3.4439 H   0  0  0  0  0
   -2.7096   -3.5794    2.5002 H   0  0  0  0  0
   -1.8689   -2.9649    0.2675 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  1 45  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 25 26  1  0  0  0
 26 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2435852

>  <PubChem CID>
58835024

>  <Formula>
C33H38N4O5

>  <Molecular Weight>
570.690000

>  <IUPAC Name>
4-[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]pyridin-2-yl]oxybenzoic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=N1)OC2=CC=C(C=C2)C(=O)O)CN3CCC(CC3)N4C(CN(C4=O)C5CCOCC5)C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)OC2=CC=C(C=C2)C(=O)O)CN3CCC(CC3)N4[C@@H](CN(C4=O)C5CCOCC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C33H38N4O5/c1-23-26(9-12-31(34-23)42-29-10-7-25(8-11-29)32(38)39)21-35-17-13-28(14-18-35)37-30(24-5-3-2-4-6-24)22-36(33(37)40)27-15-19-41-20-16-27/h2-12,27-28,30H,13-22H2,1H3,(H,38,39)/t30-/m0/s1

>  <InChI Key>
NAYZSSQGIKJDGG-PMERELPUSA-N

