
 CHEMBL2113101

 64 64  0  0  0  0  0  0  0  0999 V2000
    9.5341   -4.7943   -5.9854 C   0  0  0  0  0
    9.3212   -5.8928   -4.9860 C   0  0  0  0  0
   10.7173   -5.4613   -5.3378 C   0  0  0  0  0
   11.5222   -4.7591   -4.3921 N   0  0  0  0  0
   12.3478   -5.4150   -3.5007 C   0  0  0  0  0
   12.4277   -6.6358   -3.4037 O   0  0  0  0  0
   13.1476   -4.4847   -2.6141 C   0  0  0  0  0
   12.3248   -4.0324   -1.4120 C   0  0  0  0  0
   13.1161   -3.0570   -0.5409 C   0  0  0  0  0
   12.3442   -2.6647    0.6866 C   0  0  0  0  0
   11.6925   -1.4965    0.8134 C   0  0  0  0  0
   10.9066   -0.9906    1.9949 C   0  0  0  0  0
   10.9099   -1.8814    3.2041 C   0  0  0  0  0
   11.4736   -1.5472    4.3771 C   0  0  0  0  0
   11.4640   -2.4132    5.6037 C   0  0  0  0  0
   12.8186   -2.8991    6.0465 C   0  0  0  0  0
   13.9606   -2.9001    5.3366 C   0  0  0  0  0
   15.2741   -3.3998    5.8626 C   0  0  0  0  0
   15.7381   -4.6111    5.1078 C   0  0  0  0  0
   16.9015   -4.6795    4.4410 C   0  0  0  0  0
   17.3807   -5.9012    3.7107 C   0  0  0  0  0
   18.4322   -6.6971    4.4928 C   0  0  0  0  0
   19.6686   -5.9096    4.9412 C   0  0  0  0  0
   20.4831   -5.3420    3.7791 C   0  0  0  0  0
   21.7002   -4.5641    4.2853 C   0  0  0  0  0
   22.4267   -4.0257    3.1268 N   0  0  0  0  0
   23.5497   -4.3569    3.0341 C   0  0  0  0  0
   25.0710   -4.8003    2.8913 S   0  0  0  0  0
    9.3377   -5.0149   -7.0286 H   0  0  0  0  0
    9.2704   -3.7871   -5.6872 H   0  0  0  0  0
    8.9929   -6.8610   -5.3464 H   0  0  0  0  0
    8.9379   -5.6326   -4.0066 H   0  0  0  0  0
   11.2940   -6.1439   -5.9604 H   0  0  0  0  0
   11.5460   -3.7486   -4.4352 H   0  0  0  0  0
   13.4796   -3.6231   -3.2051 H   0  0  0  0  0
   14.0507   -5.0146   -2.2904 H   0  0  0  0  0
   12.0247   -4.9092   -0.8239 H   0  0  0  0  0
   11.3964   -3.5560   -1.7527 H   0  0  0  0  0
   13.3805   -2.1686   -1.1281 H   0  0  0  0  0
   14.0622   -3.5128   -0.2245 H   0  0  0  0  0
   12.3497   -3.3849    1.5021 H   0  0  0  0  0
   11.7112   -0.8038   -0.0270 H   0  0  0  0  0
    9.8662   -0.8447    1.6803 H   0  0  0  0  0
   11.2937    0.0022    2.2560 H   0  0  0  0  0
   10.4075   -2.8410    3.1019 H   0  0  0  0  0
   11.9716   -0.5848    4.4788 H   0  0  0  0  0
   10.8115   -3.2837    5.4664 H   0  0  0  0  0
   11.0292   -1.8238    6.4204 H   0  0  0  0  0
   12.8375   -3.3027    7.0580 H   0  0  0  0  0
   13.9721   -2.5229    4.3159 H   0  0  0  0  0
   15.1970   -3.6622    6.9246 H   0  0  0  0  0
   16.0076   -2.5874    5.7939 H   0  0  0  0  0
   15.0856   -5.4813    5.1432 H   0  0  0  0  0
   17.5552   -3.8099    4.4116 H   0  0  0  0  0
   17.7793   -5.5961    2.7364 H   0  0  0  0  0
   16.5352   -6.5655    3.4911 H   0  0  0  0  0
   18.7532   -7.5479    3.8789 H   0  0  0  0  0
   17.9584   -7.1247    5.3858 H   0  0  0  0  0
   20.3066   -6.5824    5.5281 H   0  0  0  0  0
   19.3729   -5.1009    5.6204 H   0  0  0  0  0
   19.8664   -4.6751    3.1664 H   0  0  0  0  0
   20.8118   -6.1595    3.1253 H   0  0  0  0  0
   22.3231   -5.2134    4.9177 H   0  0  0  0  0
   21.3689   -3.7275    4.9081 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
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 22 58  1  0  0  0
 23 24  1  0  0  0
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 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 25 64  1  0  0  0
 26 27  2  0  0  0
 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113101

>  <PubChem CID>
11704042

>  <Formula>
C24H36N2OS

>  <Molecular Weight>
400.625000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z)-N-cyclopropyl-20-isothiocyanatoicosa-5,8,11,14-tetraenamide

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1NC(=O)CCCC=CCC=CCC=CCC=CCCCCCN=C=S

>  <Isomeric SMILES>
C1CC1NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCN=C=S

>  <InChI Std. ID>
InChI=1S/C24H36N2OS/c27-24(26-23-19-20-23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21-25-22-28/h1,3-4,6-7,9-10,12,23H,2,5,8,11,13-21H2,(H,26,27)/b3-1-,6-4-,9-7-,12-10-

>  <InChI Key>
DJIKFQSZUJSZMN-DTLRTWKJSA-N

