
 CHEMBL443811

 76 77  0  0  0  0  0  0  0  0999 V2000
    0.5375    0.1850   -0.3673 C   0  0  0  0  0
    2.0525    0.1999   -0.2459 C   0  0  0  0  0
    2.6066    1.6220   -0.3234 C   0  0  0  0  0
    4.1307    1.6267   -0.2078 C   0  0  0  0  0
    4.6904    3.0479   -0.2679 C   0  0  0  0  0
    6.2150    3.0410   -0.1612 C   0  0  0  0  0
    6.7824    4.4594   -0.1960 C   0  0  0  0  0
    8.3069    4.4408   -0.0944 C   0  0  0  0  0
    8.8805    5.8566   -0.1011 C   0  0  0  0  0
   10.4042    5.8301    0.0052 C   0  0  0  0  0
   10.9805    7.2442    0.0214 C   0  0  0  0  0
   12.5037    7.2141    0.1304 C   0  0  0  0  0
   13.0801    8.6276    0.1460 C   0  0  0  0  0
   14.6046    8.5996    0.2203 C   0  0  0  0  0
   15.1724   10.0131    0.2318 C   0  0  0  0  0
   16.6814    9.9926    0.0923 C   0  0  0  0  0
   17.3882   10.0506    1.1007 O   0  0  0  0  0
   17.2242    9.8709   -1.1888 N   0  0  0  0  0
   18.6669   10.1026   -1.2730 C   0  0  0  0  0
   19.2804    9.7250   -2.6244 C   0  0  0  0  0
   18.5744   10.2585   -3.8004 N   0  0  0  0  0
   17.1655    9.8249   -3.7327 C   0  0  0  0  0
   16.4268   10.0956   -2.4017 C   0  0  0  0  0
   18.7535   11.7079   -4.0970 C   0  0  0  0  0
   18.0250   12.6820   -3.2372 C   0  0  0  0  0
   17.4434   13.4390   -2.5770 N   0  0  0  0  0
   20.2152   12.1016   -4.2621 C   0  0  0  0  0
   20.8409   11.9667   -5.4992 C   0  0  0  0  0
   22.1264   12.3085   -5.7450 N   0  0  0  0  0
   22.8390   12.7944   -4.7068 C   0  0  0  0  0
   22.3263   12.9516   -3.4320 C   0  0  0  0  0
   20.9982   12.6013   -3.2091 C   0  0  0  0  0
    0.1631   -0.8416   -0.3071 H   0  0  0  0  0
    0.2169    0.6085   -1.3244 H   0  0  0  0  0
    0.0739    0.7639    0.4378 H   0  0  0  0  0
    2.4838   -0.4122   -1.0465 H   0  0  0  0  0
    2.3417   -0.2605    0.7061 H   0  0  0  0  0
    2.1741    2.2299    0.4806 H   0  0  0  0  0
    2.3087    2.0827   -1.2732 H   0  0  0  0  0
    4.5624    1.0271   -1.0185 H   0  0  0  0  0
    4.4292    1.1553    0.7367 H   0  0  0  0  0
    4.2663    3.6455    0.5481 H   0  0  0  0  0
    4.3896    3.5245   -1.2088 H   0  0  0  0  0
    6.6383    2.4552   -0.9863 H   0  0  0  0  0
    6.5160    2.5491    0.7719 H   0  0  0  0  0
    6.3647    5.0433    0.6332 H   0  0  0  0  0
    6.4811    4.9561   -1.1262 H   0  0  0  0  0
    8.7246    3.8704   -0.9331 H   0  0  0  0  0
    8.6081    3.9277    0.8271 H   0  0  0  0  0
    8.4626    6.4271    0.7372 H   0  0  0  0  0
    8.5839    6.3713   -1.0231 H   0  0  0  0  0
   10.8225    5.2714   -0.8410 H   0  0  0  0  0
   10.7010    5.3021    0.9196 H   0  0  0  0  0
   10.5617    7.8040    0.8664 H   0  0  0  0  0
   10.6868    7.7722   -0.8941 H   0  0  0  0  0
   12.9217    6.6548   -0.7156 H   0  0  0  0  0
   12.7991    6.6862    1.0452 H   0  0  0  0  0
   12.6780    9.1823    1.0025 H   0  0  0  0  0
   12.7675    9.1607   -0.7604 H   0  0  0  0  0
   15.0053    8.0270   -0.6241 H   0  0  0  0  0
   14.9257    8.0733    1.1281 H   0  0  0  0  0
   14.9282   10.5083    1.1799 H   0  0  0  0  0
   14.7261   10.6366   -0.5486 H   0  0  0  0  0
   19.1650    9.5249   -0.4849 H   0  0  0  0  0
   18.8457   11.1601   -1.0495 H   0  0  0  0  0
   20.3451    9.9774   -2.6388 H   0  0  0  0  0
   19.2633    8.6287   -2.7059 H   0  0  0  0  0
   16.5888   10.2392   -4.5689 H   0  0  0  0  0
   17.1583    8.7383   -3.8969 H   0  0  0  0  0
   16.0608   11.1253   -2.3700 H   0  0  0  0  0
   15.5414    9.4528   -2.3637 H   0  0  0  0  0
   18.3051   11.8481   -5.0926 H   0  0  0  0  0
   20.3109   11.5721   -6.3629 H   0  0  0  0  0
   23.8672   13.0616   -4.9331 H   0  0  0  0  0
   22.9440   13.3407   -2.6299 H   0  0  0  0  0
   20.5877   12.7240   -2.2086 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
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 12 13  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
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 19 65  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 23 71  1  0  0  0
 24 27  1  0  0  0
 24 25  1  0  0  0
 24 72  1  0  0  0
 25 26  3  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 75  1  0  0  0
 32 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL443811

>  <PubChem CID>
10321053

>  <Formula>
C27H44N4O

>  <Molecular Weight>
440.676000

>  <IUPAC Name>
2-(4-hexadecanoylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)N1CCN(CC1)C(C#N)C2=CN=CC=C2

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)N1CCN(CC1)C(C#N)C2=CN=CC=C2

>  <InChI Std. ID>
InChI=1S/C27H44N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)31-21-19-30(20-22-31)26(23-28)25-16-15-18-29-24-25/h15-16,18,24,26H,2-14,17,19-22H2,1H3

>  <InChI Key>
BCGSZZUUBNGFLA-UHFFFAOYSA-N

