
 CHEMBL2435858

 81 86  0  0  0  0  0  0  0  0999 V2000
    3.4593    4.6551   -1.5561 C   0  0  0  0  0
    4.3477    3.4886   -1.2331 C   0  0  0  0  0
    4.0101    2.5400   -0.2594 C   0  0  0  0  0
    4.9417    1.5264    0.0086 C   0  0  0  0  0
    6.1295    1.4612   -0.7068 C   0  0  0  0  0
    6.3378    2.3915   -1.7132 C   0  0  0  0  0
    5.4957    3.4175   -1.9566 N   0  0  0  0  0
    7.4560    2.3536   -2.5212 O   0  0  0  0  0
    7.8193    1.1359   -3.0537 C   0  0  0  0  0
    9.1891    0.8965   -3.1754 C   0  0  0  0  0
    9.6480   -0.3246   -3.6792 C   0  0  0  0  0
    8.7326   -1.3125   -4.0652 C   0  0  0  0  0
    7.3592   -1.0441   -3.9976 C   0  0  0  0  0
    6.9029    0.1816   -3.5058 C   0  0  0  0  0
    9.1643   -2.6464   -4.5641 C   0  0  0  0  0
    8.4157   -3.3645   -5.2146 O   0  0  0  0  0
   10.4191   -3.0727   -4.2272 N   0  0  0  0  0
    2.6876    2.5221    0.4764 C   0  0  0  0  0
    1.8172    1.4232    0.0218 N   0  0  0  0  0
    1.2393    1.6836   -1.3009 C   0  0  0  0  0
    0.4643    0.4618   -1.7844 C   0  0  0  0  0
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   -3.5619    3.1030   -4.8657 C   0  0  0  0  0
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   -4.3994   -2.1212    2.4464 C   0  0  0  0  0
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   -2.8147   -2.4585    0.6528 C   0  0  0  0  0
    3.3101    5.2767   -0.6678 H   0  0  0  0  0
    2.4908    4.3154   -1.9323 H   0  0  0  0  0
    3.9128    5.2858   -2.3283 H   0  0  0  0  0
    4.7253    0.7717    0.7612 H   0  0  0  0  0
    6.8496    0.6778   -0.5033 H   0  0  0  0  0
    9.9002    1.6622   -2.8745 H   0  0  0  0  0
   10.7180   -0.4767   -3.7809 H   0  0  0  0  0
    6.6388   -1.7922   -4.3242 H   0  0  0  0  0
    5.8329    0.3745   -3.4753 H   0  0  0  0  0
   10.9819   -2.6286   -3.5175 H   0  0  0  0  0
   10.6549   -4.0213   -4.4898 H   0  0  0  0  0
    2.1676    3.4852    0.4193 H   0  0  0  0  0
    2.9342    2.3873    1.5392 H   0  0  0  0  0
    2.0292    1.8718   -2.0363 H   0  0  0  0  0
    0.5964    2.5725   -1.2868 H   0  0  0  0  0
    0.0583    0.6604   -2.7838 H   0  0  0  0  0
    1.1685   -0.3715   -1.9155 H   0  0  0  0  0
   -0.4261   -1.0194   -0.5394 H   0  0  0  0  0
   -1.0655    1.8359    0.3350 H   0  0  0  0  0
   -1.2178    0.3619    1.2613 H   0  0  0  0  0
    0.7499    1.8154    1.8273 H   0  0  0  0  0
    1.1490    0.1367    1.5094 H   0  0  0  0  0
   -2.3172   -1.9553   -1.8821 H   0  0  0  0  0
   -3.6192   -0.9222   -3.5012 H   0  0  0  0  0
   -4.9240   -0.9726   -2.2853 H   0  0  0  0  0
   -5.7073    1.1058   -3.1119 H   0  0  0  0  0
   -5.0039    2.9099   -1.3417 H   0  0  0  0  0
   -6.1368    3.2447   -2.6426 H   0  0  0  0  0
   -4.7495    5.1301   -2.5732 H   0  0  0  0  0
   -3.2562    4.2253   -2.5106 H   0  0  0  0  0
   -3.4408    3.2582   -5.9427 H   0  0  0  0  0
   -2.5591    3.0017   -4.4379 H   0  0  0  0  0
   -5.3645    2.0228   -5.1669 H   0  0  0  0  0
   -3.9445    0.9845   -5.0455 H   0  0  0  0  0
   -4.9703    0.0830   -0.0611 H   0  0  0  0  0
   -5.8437   -0.5548    2.1377 H   0  0  0  0  0
   -4.7849   -2.3896    3.4264 H   0  0  0  0  0
   -2.8309   -3.5932    2.4865 H   0  0  0  0  0
   -1.9563   -3.0002    0.2608 H   0  0  0  0  0
  1  2  1  0  0  0
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  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
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  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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M  END

>  <Chemical Name>
CHEMBL2435858

>  <PubChem CID>
58834953

>  <Formula>
C33H39N5O4

>  <Molecular Weight>
569.706000

>  <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]oxybenzamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C33H39N5O4/c1-23-26(9-12-31(35-23)42-29-10-7-25(8-11-29)32(34)39)21-36-17-13-28(14-18-36)38-30(24-5-3-2-4-6-24)22-37(33(38)40)27-15-19-41-20-16-27/h2-12,27-28,30H,13-22H2,1H3,(H2,34,39)/t30-/m0/s1

>  <InChI Key>
OKRZBWWJVVVKHT-PMERELPUSA-N

