
 CHEMBL238066

 86 90  0  0  0  0  0  0  0  0999 V2000
   16.7686    3.6815   -3.6085 C   0  0  0  0  0
   16.8846    4.2385   -2.1868 C   0  0  0  0  0
   17.7173    3.3292   -1.2788 C   0  0  0  0  0
   17.5538    5.6199   -2.2500 C   0  0  0  0  0
   15.5757    4.5034   -1.6233 O   0  0  0  0  0
   14.6693    3.5222   -1.3940 C   0  0  0  0  0
   14.8728    2.3279   -1.5899 O   0  0  0  0  0
   13.4705    4.0407   -0.9199 N   0  0  0  0  0
   13.2940    5.4505   -0.5832 C   0  0  0  0  0
   11.9690    5.9742   -1.1268 C   0  0  0  0  0
   10.7682    5.1325   -0.6594 C   0  0  0  0  0
   11.0297    3.6522   -1.0064 C   0  0  0  0  0
   12.3912    3.1457   -0.5270 C   0  0  0  0  0
   10.4353    5.3137    0.8332 C   0  0  0  0  0
   10.1358    6.6978    1.1703 N   0  0  0  0  0
    8.9690    7.0886    1.8013 C   0  0  0  0  0
    8.0292    6.3367    2.0224 O   0  0  0  0  0
    8.9316    8.5139    2.2600 C   0  0  0  0  0
    7.7827    9.3343    2.1460 C   0  0  0  0  0
    7.8497   10.6296    2.7048 C   0  0  0  0  0
    9.0059   11.1132    3.3180 C   0  0  0  0  0
   10.1291   10.3061    3.3891 C   0  0  0  0  0
   10.0947    9.0111    2.8822 C   0  0  0  0  0
   11.5710   10.9075    4.1079 Cl  0  0  0  0  0
    6.5121    8.9004    1.4043 C   0  0  0  0  0
    5.3291    8.5933    2.3374 C   0  0  0  0  0
    4.5683    9.8332    2.8360 C   0  0  0  0  0
    4.6666   11.0020    1.9551 N   0  0  0  0  0
    4.7605   10.6028    0.5525 C   0  0  0  0  0
    6.0936    9.8913    0.2914 C   0  0  0  0  0
    3.6054   12.0013    2.1713 C   0  0  0  0  0
    3.5188   12.6335    3.5885 C   0  0  0  0  0
    4.7618   13.2382    4.0767 N   0  0  0  0  0
    5.2508   14.3452    3.3872 C   0  0  0  0  0
    4.6728   14.8763    2.4377 O   0  0  0  0  0
    6.6288   14.8142    3.8300 C   0  0  0  0  0
    6.9546   14.7268    5.2003 O   0  0  0  0  0
    6.4687   13.5950    5.7961 C   0  0  0  0  0
    7.0866   13.2666    7.0081 C   0  0  0  0  0
    6.6662   12.1566    7.7314 C   0  0  0  0  0
    5.6164   11.3862    7.2479 C   0  0  0  0  0
    4.9841   11.7280    6.0455 C   0  0  0  0  0
    5.3992   12.8352    5.2912 C   0  0  0  0  0
   16.1105    4.3099   -4.2194 H   0  0  0  0  0
   16.3376    2.6759   -3.6171 H   0  0  0  0  0
   17.7479    3.6271   -4.0961 H   0  0  0  0  0
   17.3387    2.3027   -1.2728 H   0  0  0  0  0
   17.6904    3.6831   -0.2423 H   0  0  0  0  0
   18.7620    3.2902   -1.6067 H   0  0  0  0  0
   16.9713    6.3075   -2.8743 H   0  0  0  0  0
   18.5712    5.5646   -2.6547 H   0  0  0  0  0
   17.6022    6.0755   -1.2541 H   0  0  0  0  0
   14.1053    6.0680   -0.9790 H   0  0  0  0  0
   13.3373    5.5355    0.5090 H   0  0  0  0  0
   11.8470    7.0284   -0.8586 H   0  0  0  0  0
   12.0068    5.9412   -2.2239 H   0  0  0  0  0
    9.8898    5.4630   -1.2298 H   0  0  0  0  0
   10.2330    3.0158   -0.6036 H   0  0  0  0  0
   10.9914    3.5467   -2.0989 H   0  0  0  0  0
   12.4126    3.0693    0.5679 H   0  0  0  0  0
   12.5653    2.1365   -0.9197 H   0  0  0  0  0
   11.2735    5.0140    1.4705 H   0  0  0  0  0
    9.5840    4.6792    1.1020 H   0  0  0  0  0
   10.8625    7.3846    1.0293 H   0  0  0  0  0
    6.9971   11.3014    2.6550 H   0  0  0  0  0
    9.0151   12.1189    3.7296 H   0  0  0  0  0
   10.9730    8.3818    2.9992 H   0  0  0  0  0
    6.7432    7.9704    0.8744 H   0  0  0  0  0
    5.6502    7.9889    3.1946 H   0  0  0  0  0
    4.6167    7.9724    1.7760 H   0  0  0  0  0
    3.5199    9.5458    2.9910 H   0  0  0  0  0
    4.9712   10.0992    3.8148 H   0  0  0  0  0
    3.9170    9.9586    0.2716 H   0  0  0  0  0
    4.7210   11.4772   -0.1091 H   0  0  0  0  0
    5.9907    9.3378   -0.6517 H   0  0  0  0  0
    6.8801   10.6342    0.1085 H   0  0  0  0  0
    2.6264   11.5664    1.9304 H   0  0  0  0  0
    3.7545   12.8160    1.4527 H   0  0  0  0  0
    3.1102   11.9009    4.2845 H   0  0  0  0  0
    2.7738   13.4397    3.5451 H   0  0  0  0  0
    6.7204   15.8701    3.5513 H   0  0  0  0  0
    7.3772   14.2594    3.2511 H   0  0  0  0  0
    7.8987   13.8828    7.3861 H   0  0  0  0  0
    7.1508   11.8980    8.6690 H   0  0  0  0  0
    5.2789   10.5170    7.8080 H   0  0  0  0  0
    4.1686   11.0865    5.7348 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 47  1  0  0  0
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  4 50  1  0  0  0
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  4 52  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
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  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
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 20 21  2  0  0  0
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 42 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL238066

>  <PubChem CID>
24804491

>  <Formula>
C33H43ClN4O5

>  <Molecular Weight>
611.180000

>  <IUPAC Name>
tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CNC(=O)C2=C(C=CC(=C2)Cl)C3CCN(CC3)CCN4C(=O)COC5=CC=CC=C54

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CNC(=O)C2=C(C=CC(=C2)Cl)C3CCN(CC3)CCN4C(=O)COC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C33H43ClN4O5/c1-33(2,3)43-32(41)37-16-10-23(11-17-37)21-35-31(40)27-20-25(34)8-9-26(27)24-12-14-36(15-13-24)18-19-38-28-6-4-5-7-29(28)42-22-30(38)39/h4-9,20,23-24H,10-19,21-22H2,1-3H3,(H,35,40)

>  <InChI Key>
AZZYTBNDKWLIQD-UHFFFAOYSA-N

