
 CHEMBL356213

 63 62  0  0  0  0  0  0  0  0999 V2000
    9.9717   15.0259    7.6372 C   0  0  0  0  0
    9.0383   13.9823    7.0436 C   0  0  0  0  0
    9.7474   12.6933    6.6178 C   0  0  0  0  0
   10.7236   12.8970    5.4543 C   0  0  0  0  0
   11.4076   11.6056    4.9907 C   0  0  0  0  0
   10.4524   10.5718    4.4650 C   0  0  0  0  0
   10.1546   10.4125    3.1649 C   0  0  0  0  0
    9.2013    9.3699    2.6454 C   0  0  0  0  0
    9.6962    8.7799    1.3572 C   0  0  0  0  0
   10.2443    7.5595    1.2293 C   0  0  0  0  0
   10.8169    7.0491   -0.0660 C   0  0  0  0  0
   12.3507    7.1098   -0.0916 C   0  0  0  0  0
   12.8802    8.5396    0.0703 C   0  0  0  0  0
   14.4064    8.5990    0.0873 C   0  0  0  0  0
   14.9458   10.0136    0.3402 C   0  0  0  0  0
   14.4766   10.6154    1.6734 C   0  0  0  0  0
   15.2640   11.8590    2.0761 C   0  0  0  0  0
   15.0885   12.9944    1.0933 C   0  0  0  0  0
   15.9350   13.2492    0.2413 O   0  0  0  0  0
   13.9178   13.7001    1.2232 N   0  0  0  0  0
   13.5156   14.7561    0.2851 C   0  0  0  0  0
   12.0795   15.1799    0.5907 C   0  0  0  0  0
   14.4466   15.9895    0.3357 C   0  0  0  0  0
   15.6475   15.7960   -0.4052 O   0  0  0  0  0
    9.3929   15.8747    8.0158 H   0  0  0  0  0
   10.6708   15.4114    6.8895 H   0  0  0  0  0
   10.5476   14.6105    8.4700 H   0  0  0  0  0
    8.5047   14.4144    6.1890 H   0  0  0  0  0
    8.2798   13.7285    7.7940 H   0  0  0  0  0
    8.9751   11.9713    6.3282 H   0  0  0  0  0
   10.2779   12.2636    7.4760 H   0  0  0  0  0
   11.5097   13.5994    5.7548 H   0  0  0  0  0
   10.1962   13.3560    4.6087 H   0  0  0  0  0
   11.9769   11.1675    5.8197 H   0  0  0  0  0
   12.1445   11.8580    4.2175 H   0  0  0  0  0
    9.9880    9.9228    5.2054 H   0  0  0  0  0
   10.6051   11.0763    2.4303 H   0  0  0  0  0
    8.2293    9.8398    2.4568 H   0  0  0  0  0
    9.0393    8.5836    3.3925 H   0  0  0  0  0
    9.6295    9.4257    0.4833 H   0  0  0  0  0
   10.3428    6.9131    2.0982 H   0  0  0  0  0
   10.4163    7.6159   -0.9157 H   0  0  0  0  0
   10.4915    6.0115   -0.2055 H   0  0  0  0  0
   12.7059    6.6942   -1.0424 H   0  0  0  0  0
   12.7560    6.4739    0.7055 H   0  0  0  0  0
   12.5044    8.9502    1.0107 H   0  0  0  0  0
   12.4949    9.1712   -0.7392 H   0  0  0  0  0
   14.7953    8.2389   -0.8730 H   0  0  0  0  0
   14.7944    7.9241    0.8598 H   0  0  0  0  0
   14.6423   10.6679   -0.4861 H   0  0  0  0  0
   16.0414    9.9678    0.3235 H   0  0  0  0  0
   14.5846    9.8673    2.4679 H   0  0  0  0  0
   13.4120   10.8690    1.6100 H   0  0  0  0  0
   16.3330   11.6329    2.1587 H   0  0  0  0  0
   14.9368   12.1990    3.0660 H   0  0  0  0  0
   13.2438   13.3861    1.9112 H   0  0  0  0  0
   13.5586   14.3138   -0.7177 H   0  0  0  0  0
   12.0050   15.6357    1.5845 H   0  0  0  0  0
   11.4051   14.3180    0.5692 H   0  0  0  0  0
   11.7215   15.9065   -0.1465 H   0  0  0  0  0
   14.7145   16.2428    1.3669 H   0  0  0  0  0
   13.9537   16.8599   -0.1096 H   0  0  0  0  0
   15.9582   14.8801   -0.2284 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>
CHEMBL356213

>  <PubChem CID>
10712001

>  <Formula>
C21H39NO2

>  <Molecular Weight>
337.548000

>  <IUPAC Name>
(9Z,12Z)-N-[(2R)-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-/m1/s1

>  <InChI Key>
ADRRUPVKLINJKD-FNUGXZCYSA-N

