
 CHEMBL2113102

 64 64  0  0  0  0  0  0  0  0999 V2000
    0.8425    1.5570    1.9143 C   0  0  0  0  0
    1.5448    2.3130    3.0025 C   0  0  0  0  0
    2.3448    1.5253    2.0015 C   0  0  0  0  0
    3.1372    2.1882    1.0214 N   0  0  0  0  0
    4.4748    2.4744    1.0781 C   0  0  0  0  0
    5.0175    3.0367    0.1269 O   0  0  0  0  0
    5.2545    2.0721    2.3125 C   0  0  0  0  0
    6.2271    0.9338    2.0002 C   0  0  0  0  0
    6.9120    0.4505    3.2801 C   0  0  0  0  0
    7.9417   -0.6163    3.0321 C   0  0  0  0  0
    9.2316   -0.4931    3.3889 C   0  0  0  0  0
   10.2744   -1.5632    3.2256 C   0  0  0  0  0
   10.8981   -1.9065    4.5506 C   0  0  0  0  0
   12.2025   -1.7531    4.8372 C   0  0  0  0  0
   12.8167   -2.0623    6.1729 C   0  0  0  0  0
   13.8659   -3.1328    6.0683 C   0  0  0  0  0
   13.8149   -4.2966    6.7377 C   0  0  0  0  0
   14.8636   -5.3687    6.6746 C   0  0  0  0  0
   14.2918   -6.6519    6.1434 C   0  0  0  0  0
   13.9141   -7.6812    6.9193 C   0  0  0  0  0
   13.3178   -8.9574    6.3965 C   0  0  0  0  0
   13.9825  -10.2082    6.9823 C   0  0  0  0  0
   15.4572  -10.3985    6.6100 C   0  0  0  0  0
   15.7351  -10.6198    5.1208 C   0  0  0  0  0
   15.1122  -11.9024    4.5738 C   0  0  0  0  0
   15.5461  -12.0751    3.1823 N   0  0  0  0  0
   16.0580  -13.1735    2.9017 N   0  0  0  0  0
   16.5288  -14.1797    2.6482 N   0  0  0  0  0
    0.3015    0.6581    2.1884 H   0  0  0  0  0
    0.3741    2.1288    1.1219 H   0  0  0  0  0
    1.4761    1.9296    4.0139 H   0  0  0  0  0
    1.5525    3.3953    2.9394 H   0  0  0  0  0
    2.7678    0.5775    2.3281 H   0  0  0  0  0
    2.6968    2.4938    0.1603 H   0  0  0  0  0
    4.5870    1.7893    3.1307 H   0  0  0  0  0
    5.8022    2.9575    2.6571 H   0  0  0  0  0
    6.9767    1.2797    1.2767 H   0  0  0  0  0
    5.6917    0.1033    1.5224 H   0  0  0  0  0
    6.1562    0.0383    3.9600 H   0  0  0  0  0
    7.3656    1.3058    3.7958 H   0  0  0  0  0
    7.5925   -1.5414    2.5778 H   0  0  0  0  0
    9.5744    0.4353    3.8429 H   0  0  0  0  0
   11.0326   -1.2080    2.5179 H   0  0  0  0  0
    9.8396   -2.4743    2.7981 H   0  0  0  0  0
   10.2250   -2.3029    5.3088 H   0  0  0  0  0
   12.8738   -1.3554    4.0789 H   0  0  0  0  0
   12.0442   -2.3446    6.8989 H   0  0  0  0  0
   13.2869   -1.1503    6.5596 H   0  0  0  0  0
   14.7158   -2.9210    5.4232 H   0  0  0  0  0
   12.9691   -4.4996    7.3924 H   0  0  0  0  0
   15.2731   -5.5164    7.6815 H   0  0  0  0  0
   15.7060   -5.0680    6.0405 H   0  0  0  0  0
   14.1786   -6.7157    5.0631 H   0  0  0  0  0
   14.0059   -7.5952    8.0005 H   0  0  0  0  0
   13.3448   -8.9895    5.3017 H   0  0  0  0  0
   12.2583   -8.9691    6.6806 H   0  0  0  0  0
   13.4067  -11.0895    6.6776 H   0  0  0  0  0
   13.9096  -10.1689    8.0772 H   0  0  0  0  0
   15.8445  -11.2587    7.1707 H   0  0  0  0  0
   16.0366   -9.5317    6.9496 H   0  0  0  0  0
   16.8230  -10.6682    4.9813 H   0  0  0  0  0
   15.3957   -9.7589    4.5336 H   0  0  0  0  0
   14.0196  -11.8379    4.5871 H   0  0  0  0  0
   15.4020  -12.7577    5.1973 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
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 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
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 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  RAD  1  28   2
M  CHG  2  27   1  28  -1
M  END

>  <Chemical Name>
CHEMBL2113102

>  <PubChem CID>
11682460

>  <Formula>
C23H36N4O

>  <Molecular Weight>
384.568000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1NC(=O)CCCC=CCC=CCC=CCC=CCCCCCN=[N+]=[N-]

>  <Isomeric SMILES>
C1CC1NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCN=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C23H36N4O/c24-27-25-21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23(28)26-22-19-20-22/h1,3-4,6-7,9-10,12,22H,2,5,8,11,13-21H2,(H,26,28)/b3-1-,6-4-,9-7-,12-10-

>  <InChI Key>
APVKIRJJFMYWIO-DTLRTWKJSA-N

