
 CHEMBL3334817

 66 67  0  0  0  0  0  0  0  0999 V2000
    6.6591    1.3906   -6.4922 C   0  0  0  0  0
    7.3932    2.0012   -5.3061 C   0  0  0  0  0
    6.7015    1.7496   -3.9565 C   0  0  0  0  0
    6.5304    0.2647   -3.6443 C   0  0  0  0  0
    7.4723    2.3537   -2.8760 N   0  0  0  0  0
    7.1634    3.5700   -2.3250 C   0  0  0  0  0
    6.2688    4.3052   -2.7085 O   0  0  0  0  0
    7.9880    3.8393   -1.2647 N   0  0  0  0  0
    7.7807    5.0050   -0.3996 C   0  0  0  0  0
    6.5839    4.7685    0.5630 C   0  0  0  0  0
    6.6984    3.4905    1.4010 C   0  0  0  0  0
    6.2976    5.9768    1.4592 C   0  0  0  0  0
    9.1372    5.3551    0.2819 C   0  0  0  0  0
    9.2752    5.2863    1.5054 O   0  0  0  0  0
   10.1934    5.7698   -0.5321 N   0  0  0  0  0
   10.1690    5.8542   -1.9865 C   0  0  0  0  0
   10.4785    7.2751   -2.4284 C   0  0  0  0  0
   11.8339    7.7731   -1.8686 C   0  0  0  0  0
   11.9104    7.5885   -0.3040 C   0  0  0  0  0
   11.4778    6.1392    0.0679 C   0  0  0  0  0
   10.9990    8.5802    0.4535 C   0  0  0  0  0
   13.3504    7.7799    0.2286 C   0  0  0  0  0
   12.1361    9.2038   -2.3579 C   0  0  0  0  0
   13.4534    9.5963   -2.6678 C   0  0  0  0  0
   13.7363   10.8768   -3.1553 C   0  0  0  0  0
   12.7067   11.7947   -3.3299 C   0  0  0  0  0
   11.4006   11.4468   -3.0082 C   0  0  0  0  0
   11.1204   10.1658   -2.5220 C   0  0  0  0  0
   13.0479   13.3651   -3.9411 Cl  0  0  0  0  0
   12.8154    6.8951   -2.4665 O   0  0  0  0  0
    7.1409    1.6893   -7.4287 H   0  0  0  0  0
    5.6167    1.7223   -6.5249 H   0  0  0  0  0
    6.6744    0.2970   -6.4525 H   0  0  0  0  0
    7.4826    3.0828   -5.4688 H   0  0  0  0  0
    8.4180    1.6094   -5.2823 H   0  0  0  0  0
    5.7090    2.2160   -3.9757 H   0  0  0  0  0
    7.4934   -0.2576   -3.6652 H   0  0  0  0  0
    5.8559   -0.2221   -4.3540 H   0  0  0  0  0
    6.1067    0.1301   -2.6423 H   0  0  0  0  0
    8.4114    2.0164   -2.7277 H   0  0  0  0  0
    8.4560    3.0497   -0.8443 H   0  0  0  0  0
    7.5128    5.8611   -1.0333 H   0  0  0  0  0
    5.6908    4.6398   -0.0647 H   0  0  0  0  0
    7.5818    3.4947    2.0446 H   0  0  0  0  0
    6.7473    2.6023    0.7627 H   0  0  0  0  0
    5.8189    3.3740    2.0439 H   0  0  0  0  0
    7.0523    6.1027    2.2405 H   0  0  0  0  0
    5.3310    5.8551    1.9613 H   0  0  0  0  0
    6.2517    6.8996    0.8722 H   0  0  0  0  0
    9.2064    5.5772   -2.4101 H   0  0  0  0  0
   10.9056    5.1409   -2.3743 H   0  0  0  0  0
   10.4901    7.2983   -3.5259 H   0  0  0  0  0
    9.6481    7.9085   -2.0996 H   0  0  0  0  0
   12.2152    5.4101   -0.2920 H   0  0  0  0  0
   11.4449    6.0262    1.1577 H   0  0  0  0  0
    9.9562    8.5145    0.1296 H   0  0  0  0  0
   11.3312    9.6150    0.3196 H   0  0  0  0  0
   11.0177    8.3816    1.5318 H   0  0  0  0  0
   14.0582    7.0994   -0.2568 H   0  0  0  0  0
   13.3992    7.5809    1.3059 H   0  0  0  0  0
   13.7064    8.8037    0.0769 H   0  0  0  0  0
   14.2819    8.9020   -2.5312 H   0  0  0  0  0
   14.7608   11.1478   -3.3956 H   0  0  0  0  0
   10.5924   12.1633   -3.1311 H   0  0  0  0  0
   10.0860    9.9469   -2.2693 H   0  0  0  0  0
   12.8956    7.1465   -3.4039 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
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 30 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3334817

>  <PubChem CID>
57888907

>  <Formula>
C23H36ClN3O3

>  <Molecular Weight>
438.009000

>  <IUPAC Name>
1-[(2S)-butan-2-yl]-3-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C)NC(=O)NC(C(C)C)C(=O)N1CCC(C(C1)(C)C)(C2=CC=C(C=C2)Cl)O

>  <Isomeric SMILES>
CC[C@H](C)NC(=O)N[C@H](C(C)C)C(=O)N1CC[C@@](C(C1)(C)C)(C2=CC=C(C=C2)Cl)O

>  <InChI Std. ID>
InChI=1S/C23H36ClN3O3/c1-7-16(4)25-21(29)26-19(15(2)3)20(28)27-13-12-23(30,22(5,6)14-27)17-8-10-18(24)11-9-17/h8-11,15-16,19,30H,7,12-14H2,1-6H3,(H2,25,26,29)/t16-,19+,23-/m0/s1

>  <InChI Key>
AMKRUSAWHXIGES-QUZZAMIASA-N

