
 CHEMBL392166

 86 90  0  0  0  0  0  0  0  0999 V2000
    3.3867    0.9345    6.3853 C   0  0  0  0  0
    4.6014    0.1336    5.9035 C   0  0  0  0  0
    5.3588   -0.4255    7.1159 C   0  0  0  0  0
    4.1582   -1.0427    5.0267 C   0  0  0  0  0
    5.5004    1.0885    5.2841 O   0  0  0  0  0
    5.3289    1.4641    3.9911 C   0  0  0  0  0
    4.9141    0.7245    3.1078 O   0  0  0  0  0
    5.6224    2.8020    3.7798 N   0  0  0  0  0
    5.5644    3.2963    2.4111 C   0  0  0  0  0
    5.0945    4.7446    2.3470 C   0  0  0  0  0
    5.9157    5.6561    3.2699 C   0  0  0  0  0
    5.8347    5.0999    4.6995 C   0  0  0  0  0
    6.2737    3.6369    4.7877 C   0  0  0  0  0
    7.3768    5.7997    2.8186 C   0  0  0  0  0
    7.4810    6.3729    1.4909 N   0  0  0  0  0
    7.8118    7.6562    1.1400 C   0  0  0  0  0
    7.7720    8.0245   -0.0242 O   0  0  0  0  0
    8.1502    8.6165    2.1935 C   0  0  0  0  0
    7.0358    9.3348    2.6843 C   0  0  0  0  0
    7.1943   10.3001    3.6687 C   0  0  0  0  0
    8.4654   10.5649    4.1598 C   0  0  0  0  0
    9.5690    9.8647    3.6618 C   0  0  0  0  0
    9.4465    8.8682    2.6651 C   0  0  0  0  0
   10.7599    8.2249    2.2008 C   0  0  0  0  0
   10.8159    6.7199    1.8833 C   0  0  0  0  0
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   11.6157    7.1525   -0.4668 N   0  0  0  0  0
   11.3039    8.5780   -0.2882 C   0  0  0  0  0
   11.4862    9.0784    1.1439 C   0  0  0  0  0
   13.0519    6.8605   -0.3224 C   0  0  0  0  0
   13.4302    5.4235   -0.7390 C   0  0  0  0  0
   14.8748    5.1999   -0.7174 N   0  0  0  0  0
   15.4521    4.8387    0.4936 C   0  0  0  0  0
   14.8207    4.7412    1.5475 O   0  0  0  0  0
   16.9262    4.4667    0.4214 C   0  0  0  0  0
   17.7434    5.0507   -0.5697 O   0  0  0  0  0
   17.0892    5.3232   -1.7386 C   0  0  0  0  0
   17.9248    5.5599   -2.8349 C   0  0  0  0  0
   17.3825    5.8906   -4.0727 C   0  0  0  0  0
   16.0035    6.0027   -4.2085 C   0  0  0  0  0
   15.1664    5.7790   -3.1091 C   0  0  0  0  0
   15.6949    5.4250   -1.8583 C   0  0  0  0  0
    2.8781    1.4160    5.5413 H   0  0  0  0  0
    3.6976    1.7445    7.0562 H   0  0  0  0  0
    2.6642    0.3044    6.9124 H   0  0  0  0  0
    5.7075    0.3804    7.7713 H   0  0  0  0  0
    6.2517   -0.9730    6.7931 H   0  0  0  0  0
    4.7325   -1.1041    7.7045 H   0  0  0  0  0
    3.4707   -0.7232    4.2361 H   0  0  0  0  0
    3.6199   -1.7948    5.6143 H   0  0  0  0  0
    5.0165   -1.5260    4.5477 H   0  0  0  0  0
    4.8851    2.6815    1.8101 H   0  0  0  0  0
    6.5625    3.1800    1.9752 H   0  0  0  0  0
    5.1223    5.0995    1.3110 H   0  0  0  0  0
    4.0424    4.7886    2.6587 H   0  0  0  0  0
    5.4528    6.6514    3.2603 H   0  0  0  0  0
    6.4348    5.7106    5.3841 H   0  0  0  0  0
    4.7945    5.1753    5.0432 H   0  0  0  0  0
    7.3550    3.5443    4.6382 H   0  0  0  0  0
    6.0600    3.2679    5.7958 H   0  0  0  0  0
    7.8895    4.8351    2.7737 H   0  0  0  0  0
    7.9226    6.4174    3.5376 H   0  0  0  0  0
    7.2536    5.7947    0.6898 H   0  0  0  0  0
    6.0467    9.1409    2.2800 H   0  0  0  0  0
    6.3358   10.8519    4.0381 H   0  0  0  0  0
    8.6066   11.3301    4.9239 H   0  0  0  0  0
   10.5526   10.1206    4.0613 H   0  0  0  0  0
   11.3907    8.2938    3.1019 H   0  0  0  0  0
   10.0656    6.1658    2.4519 H   0  0  0  0  0
   11.7789    6.3428    2.2568 H   0  0  0  0  0
   10.9497    5.2830    0.2852 H   0  0  0  0  0
    9.7291    6.4546    0.0218 H   0  0  0  0  0
   11.9234    9.1799   -0.9646 H   0  0  0  0  0
   10.2714    8.7618   -0.6079 H   0  0  0  0  0
   12.5592    9.0740    1.3788 H   0  0  0  0  0
   11.1806   10.1306    1.2005 H   0  0  0  0  0
   13.4032    7.0460    0.6992 H   0  0  0  0  0
   13.6120    7.5495   -0.9678 H   0  0  0  0  0
   13.0089    5.1619   -1.7140 H   0  0  0  0  0
   12.9828    4.7103   -0.0369 H   0  0  0  0  0
   16.9870    3.3759    0.3238 H   0  0  0  0  0
   17.3690    4.7320    1.3879 H   0  0  0  0  0
   19.0030    5.4851   -2.7185 H   0  0  0  0  0
   18.0338    6.0687   -4.9243 H   0  0  0  0  0
   15.5727    6.2715   -5.1704 H   0  0  0  0  0
   14.1003    5.8991   -3.2732 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
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  3 46  1  0  0  0
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  3 48  1  0  0  0
  4 49  1  0  0  0
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  8 13  1  0  0  0
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  9 10  1  0  0  0
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  9 53  1  0  0  0
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 41 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL392166

>  <PubChem CID>
24804816

>  <Formula>
C33H44N4O5

>  <Molecular Weight>
576.738000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CNC(=O)C2=CC=CC=C2C3CCN(CC3)CCN4C(=O)COC5=CC=CC=C54

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CNC(=O)C2=CC=CC=C2C3CCN(CC3)CCN4C(=O)COC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C33H44N4O5/c1-33(2,3)42-32(40)36-18-12-24(13-19-36)22-34-31(39)27-9-5-4-8-26(27)25-14-16-35(17-15-25)20-21-37-28-10-6-7-11-29(28)41-23-30(37)38/h4-11,24-25H,12-23H2,1-3H3,(H,34,39)

>  <InChI Key>
GJWSKEJCDDTARV-UHFFFAOYSA-N

