
 CHEMBL2172442

 88 88  0  0  0  0  0  0  0  0999 V2000
   11.1692   -4.2340    1.9741 C   0  0  0  0  0
   10.2584   -3.2313    1.2840 C   0  0  0  0  0
   10.6989   -1.7948    1.5609 C   0  0  0  0  0
    9.7779   -0.7872    0.8716 C   0  0  0  0  0
   10.2279    0.6477    1.1456 C   0  0  0  0  0
    9.3169    1.6608    0.4520 C   0  0  0  0  0
    9.7905    3.0908    0.7129 C   0  0  0  0  0
    8.9246    4.1097   -0.0272 C   0  0  0  0  0
    9.4286    5.5039    0.2086 C   0  0  0  0  0
   10.0875    6.2220   -0.7140 C   0  0  0  0  0
   10.5980    7.6125   -0.4787 C   0  0  0  0  0
   12.1284    7.6523   -0.4558 C   0  0  0  0  0
   12.6219    9.0803   -0.2284 C   0  0  0  0  0
   14.1487    9.1702   -0.1847 C   0  0  0  0  0
   14.5781   10.6184    0.0497 C   0  0  0  0  0
   16.0964   10.7907    0.0670 C   0  0  0  0  0
   16.4488   12.2542    0.3164 C   0  0  0  0  0
   17.9300   12.5101    0.2965 C   0  0  0  0  0
   18.5596   12.9463    1.2529 O   0  0  0  0  0
   18.4490   12.2733   -0.9368 O   0  0  0  0  0
   19.8491   12.5917   -1.0989 C   0  0  0  0  0
   20.3894   11.7192   -2.2427 C   0  0  0  0  0
   21.8372   11.7171   -2.2951 N   0  0  0  0  0
   22.6751   10.6376   -2.3008 C   0  0  0  0  0
   23.8875   10.7977   -2.3956 O   0  0  0  0  0
   22.0156    9.4369   -2.1968 O   0  0  0  0  0
   22.9080    8.3701   -2.3961 N   0  0  0  0  0
   22.3348    7.2148   -2.2589 C   0  0  0  0  0
   23.1540    5.9869   -2.6059 C   0  0  0  0  0
   22.9509    4.8790   -1.5846 C   0  0  0  0  0
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   20.8769    6.9905   -1.9010 C   0  0  0  0  0
   19.9978   14.0943   -1.3991 C   0  0  0  0  0
   21.3488   14.4232   -1.7270 O   0  0  0  0  0
   21.5099   15.8184   -1.9555 C   0  0  0  0  0
   10.8375   -5.2553    1.7630 H   0  0  0  0  0
   11.1590   -4.0906    3.0593 H   0  0  0  0  0
   12.2013   -4.1323    1.6237 H   0  0  0  0  0
    9.2298   -3.3795    1.6329 H   0  0  0  0  0
   10.2659   -3.4216    0.2045 H   0  0  0  0  0
   11.7282   -1.6523    1.2094 H   0  0  0  0  0
   10.6991   -1.6117    2.6424 H   0  0  0  0  0
    8.7494   -0.9246    1.2265 H   0  0  0  0  0
    9.7750   -0.9715   -0.2096 H   0  0  0  0  0
   11.2585    0.7809    0.7941 H   0  0  0  0  0
   10.2290    0.8340    2.2265 H   0  0  0  0  0
    8.2877    1.5418    0.8115 H   0  0  0  0  0
    9.3080    1.4670   -0.6275 H   0  0  0  0  0
   10.8348    3.1925    0.3904 H   0  0  0  0  0
    9.7680    3.2944    1.7911 H   0  0  0  0  0
    7.8860    4.0472    0.3190 H   0  0  0  0  0
    8.9137    3.8806   -1.0998 H   0  0  0  0  0
    9.2434    5.9263    1.1943 H   0  0  0  0  0
   10.2766    5.7949   -1.6969 H   0  0  0  0  0
   10.2051    8.0133    0.4639 H   0  0  0  0  0
   10.2188    8.2603   -1.2782 H   0  0  0  0  0
   12.5288    7.2691   -1.4027 H   0  0  0  0  0
   12.5063    7.0002    0.3417 H   0  0  0  0  0
   12.2086    9.4621    0.7134 H   0  0  0  0  0
   12.2426    9.7262   -1.0301 H   0  0  0  0  0
   14.5703    8.8030   -1.1279 H   0  0  0  0  0
   14.5377    8.5325    0.6180 H   0  0  0  0  0
   14.1615   10.9696    1.0020 H   0  0  0  0  0
   14.1538   11.2533   -0.7383 H   0  0  0  0  0
   16.5190   10.4530   -0.8869 H   0  0  0  0  0
   16.5408   10.1630    0.8491 H   0  0  0  0  0
   16.0674   12.5656    1.2968 H   0  0  0  0  0
   15.9830   12.9095   -0.4285 H   0  0  0  0  0
   20.4095   12.3350   -0.1903 H   0  0  0  0  0
   20.0272   12.0884   -3.2097 H   0  0  0  0  0
   20.0101   10.6968   -2.1416 H   0  0  0  0  0
   22.3087   12.6159   -2.3567 H   0  0  0  0  0
   24.2151    6.2522   -2.6664 H   0  0  0  0  0
   22.8369    5.6509   -3.6000 H   0  0  0  0  0
   23.4584    3.9694   -1.9250 H   0  0  0  0  0
   23.4109    5.1678   -0.6316 H   0  0  0  0  0
   21.0195    4.2165   -2.2910 H   0  0  0  0  0
   21.3583    3.8000   -0.6109 H   0  0  0  0  0
   19.6756    5.6185   -0.7503 H   0  0  0  0  0
   21.1389    6.1591    0.0711 H   0  0  0  0  0
   20.3407    6.7534   -2.8265 H   0  0  0  0  0
   20.4242    7.8890   -1.4729 H   0  0  0  0  0
   19.6793   14.6785   -0.5275 H   0  0  0  0  0
   19.3408   14.3732   -2.2328 H   0  0  0  0  0
   22.5503   16.0028   -2.2362 H   0  0  0  0  0
   21.2873   16.3822   -1.0448 H   0  0  0  0  0
   20.8633   16.1508   -2.7735 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 20 21  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
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 28 29  1  0  0  0
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 34 35  1  0  0  0
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 36 86  1  0  0  0
 36 87  1  0  0  0
 36 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2172442

>  <PubChem CID>
71453584

>  <Formula>
C29H52N2O5

>  <Molecular Weight>
508.744000

>  <IUPAC Name>
[1-[(cyclohexylideneamino)oxycarbonylamino]-3-methoxypropan-2-yl] (Z)-octadec-9-enoate

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC(CNC(=O)ON=C1CCCCC1)COC

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)ON=C1CCCCC1)COC

>  <InChI Std. ID>
InChI=1S/C29H52N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(32)35-27(25-34-2)24-30-29(33)36-31-26-21-18-17-19-22-26/h10-11,27H,3-9,12-25H2,1-2H3,(H,30,33)/b11-10-

>  <InChI Key>
DUEITPGAHXUNMO-KHPPLWFESA-N

