
 CHEMBL352931

 63 62  0  0  0  0  0  0  0  0999 V2000
   12.5257   -2.2345   -6.4280 C   0  0  0  0  0
   11.6205   -1.3239   -5.6157 C   0  0  0  0  0
   12.4182   -0.2716   -4.8436 C   0  0  0  0  0
   11.4811    0.6713   -4.0853 C   0  0  0  0  0
   12.2539    1.7069   -3.2610 C   0  0  0  0  0
   11.4151    2.6701   -2.4598 C   0  0  0  0  0
   10.1051    2.9277   -2.6227 C   0  0  0  0  0
    9.2841    3.8511   -1.7666 C   0  0  0  0  0
    9.8608    5.2306   -1.6401 C   0  0  0  0  0
   10.2824    5.7678   -0.4838 C   0  0  0  0  0
   10.8101    7.1685   -0.3625 C   0  0  0  0  0
   12.3395    7.1897   -0.3585 C   0  0  0  0  0
   12.9262    8.5818   -0.1019 C   0  0  0  0  0
   12.5177    9.6693   -1.1014 C   0  0  0  0  0
   12.8838    9.3929   -2.5632 C   0  0  0  0  0
   14.3817    9.2262   -2.8506 C   0  0  0  0  0
   15.2470   10.4260   -2.4636 C   0  0  0  0  0
   14.8752   11.6787   -3.2326 C   0  0  0  0  0
   14.1995   12.5714   -2.7374 O   0  0  0  0  0
   15.3083   11.6806   -4.5398 N   0  0  0  0  0
   15.0462   12.7967   -5.4525 C   0  0  0  0  0
   16.2881   13.6663   -5.6096 C   0  0  0  0  0
   14.5777   12.2463   -6.8079 C   0  0  0  0  0
   13.3919   11.4671   -6.6489 O   0  0  0  0  0
   11.9288   -2.9788   -6.9649 H   0  0  0  0  0
   13.2313   -2.7662   -5.7822 H   0  0  0  0  0
   13.0968   -1.6621   -7.1658 H   0  0  0  0  0
   11.0348   -1.9313   -4.9151 H   0  0  0  0  0
   10.9093   -0.8326   -6.2897 H   0  0  0  0  0
   13.0364    0.3088   -5.5392 H   0  0  0  0  0
   13.0983   -0.7677   -4.1407 H   0  0  0  0  0
   10.8350    0.0839   -3.4205 H   0  0  0  0  0
   10.8320    1.1764   -4.8104 H   0  0  0  0  0
   12.9123    2.2893   -3.9172 H   0  0  0  0  0
   12.9051    1.1721   -2.5572 H   0  0  0  0  0
   11.9500    3.1859   -1.6626 H   0  0  0  0  0
    9.5467    2.4227   -3.4060 H   0  0  0  0  0
    9.1280    3.3850   -0.7863 H   0  0  0  0  0
    8.2893    3.9485   -2.2187 H   0  0  0  0  0
    9.9111    5.8169   -2.5557 H   0  0  0  0  0
   10.2370    5.1832    0.4329 H   0  0  0  0  0
   10.4232    7.6058    0.5660 H   0  0  0  0  0
   10.4208    7.7825   -1.1826 H   0  0  0  0  0
   12.7198    6.7944   -1.3082 H   0  0  0  0  0
   12.7109    6.5146    0.4233 H   0  0  0  0  0
   14.0192    8.5010   -0.0754 H   0  0  0  0  0
   12.6242    8.9086    0.9012 H   0  0  0  0  0
   12.9667   10.6176   -0.7845 H   0  0  0  0  0
   11.4347    9.8300   -1.0396 H   0  0  0  0  0
   12.4903   10.2127   -3.1767 H   0  0  0  0  0
   12.3609    8.4925   -2.9070 H   0  0  0  0  0
   14.4992    9.0247   -3.9230 H   0  0  0  0  0
   14.7573    8.3370   -2.3315 H   0  0  0  0  0
   16.3002   10.1968   -2.6676 H   0  0  0  0  0
   15.1842   10.6395   -1.3917 H   0  0  0  0  0
   15.9722   10.9727   -4.8309 H   0  0  0  0  0
   14.2390   13.4038   -5.0267 H   0  0  0  0  0
   17.1207   13.0970   -6.0381 H   0  0  0  0  0
   16.6184   14.0562   -4.6408 H   0  0  0  0  0
   16.0855   14.5187   -6.2669 H   0  0  0  0  0
   15.3405   11.6002   -7.2555 H   0  0  0  0  0
   14.3577   13.0576   -7.5084 H   0  0  0  0  0
   13.4022   11.1190   -5.7394 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL352931

>  <PubChem CID>
44383295

>  <Formula>
C21H39NO2

>  <Molecular Weight>
337.548000

>  <IUPAC Name>
(9Z,12Z)-N-[(2S)-1-hydroxypropan-2-yl]octadeca-9,12-dienamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)NC(C)CO

>  <Isomeric SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](C)CO

>  <InChI Std. ID>
InChI=1S/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-20(2)19-23/h7-8,10-11,20,23H,3-6,9,12-19H2,1-2H3,(H,22,24)/b8-7-,11-10-/t20-/m0/s1

>  <InChI Key>
ADRRUPVKLINJKD-YNLHEVEDSA-N

