
 CHEMBL74594

 55 56  0  0  0  0  0  0  0  0999 V2000
    6.9015   -3.0691    0.0605 C   0  0  0  0  0
    7.8479   -2.6586   -1.0554 C   0  0  0  0  0
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   12.3358    2.1698   -1.2698 N   0  0  0  0  0
   10.5310    3.1993   -0.3862 N   0  0  0  0  0
   11.1833    4.4013   -0.4138 N   0  0  0  0  0
   10.4666    5.4303   -0.1025 C   0  0  0  0  0
   11.0768    6.7437   -0.1091 C   0  0  0  0  0
   10.3584    7.9257   -0.0945 C   0  0  0  0  0
   11.2444    8.9689   -0.1401 N   0  0  0  0  0
   12.5353    8.4964   -0.1463 C   0  0  0  0  0
   12.4653    7.1033   -0.1328 C   0  0  0  0  0
   13.6780    6.3798   -0.1366 C   0  0  0  0  0
   14.9084    7.0513   -0.1597 C   0  0  0  0  0
   14.9340    8.4444   -0.1585 C   0  0  0  0  0
   13.7486    9.1920   -0.1616 C   0  0  0  0  0
   15.9986    6.2232   -0.1959 O   0  0  0  0  0
   17.2919    6.8241   -0.2399 C   0  0  0  0  0
   18.2665    5.7897   -0.7278 C   0  0  0  0  0
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   20.4613    4.8661   -1.4353 C   0  0  0  0  0
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    6.4026   -2.1959    0.4929 H   0  0  0  0  0
    7.4392   -3.5891    0.8592 H   0  0  0  0  0
    7.2708   -2.1821   -1.8565 H   0  0  0  0  0
    8.3140   -3.5548   -1.4810 H   0  0  0  0  0
    9.5153   -2.1815    0.2353 H   0  0  0  0  0
    8.4515   -0.8166   -0.1110 H   0  0  0  0  0
    9.2615   -0.8137   -2.4981 H   0  0  0  0  0
   10.3275   -2.1693   -2.1243 H   0  0  0  0  0
   11.6241   -0.1665   -2.1093 H   0  0  0  0  0
   11.5283   -0.7444   -0.4341 H   0  0  0  0  0
   12.5539    1.6665   -2.1170 H   0  0  0  0  0
   12.5213    3.1679   -1.3622 H   0  0  0  0  0
    9.5829    3.1089   -0.0308 H   0  0  0  0  0
    9.3934    5.3617    0.1481 H   0  0  0  0  0
    9.2930    8.1143   -0.0782 H   0  0  0  0  0
   10.9941    9.9483   -0.1607 H   0  0  0  0  0
   13.6643    5.2927   -0.1184 H   0  0  0  0  0
   15.8671    8.9981   -0.1597 H   0  0  0  0  0
   13.7804   10.2769   -0.1740 H   0  0  0  0  0
   17.5559    7.1613    0.7698 H   0  0  0  0  0
   17.3172    7.6543   -0.9532 H   0  0  0  0  0
   17.8183    4.8533   -1.0574 H   0  0  0  0  0
   19.6964    7.9425    0.0283 H   0  0  0  0  0
   20.8192    7.6512   -1.3038 H   0  0  0  0  0
   21.1217    6.9391    0.2954 H   0  0  0  0  0
   19.8784    3.9868   -1.7297 H   0  0  0  0  0
   21.2169    4.5416   -0.7136 H   0  0  0  0  0
   20.9713    5.2392   -2.3307 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL74594

>  <PubChem CID>
135500023

>  <Formula>
C20H29N5O

>  <Molecular Weight>
355.486000

>  <IUPAC Name>
1-[(E)-[5-(3-methylbut-2-enoxy)-1H-indol-3-yl]methylideneamino]-2-pentylguanidine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OCC=C(C)C

>  <Isomeric SMILES>
CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OCC=C(C)C

>  <InChI Std. ID>
InChI=1S/C20H29N5O/c1-4-5-6-10-22-20(21)25-24-14-16-13-23-19-8-7-17(12-18(16)19)26-11-9-15(2)3/h7-9,12-14,23H,4-6,10-11H2,1-3H3,(H3,21,22,25)/b24-14+

>  <InChI Key>
BSTFUTCMSPDNRH-ZVHZXABRSA-N

