
 CHEMBL75420

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.6677    0.0659   -0.5460 C   0  0  0  0  0
    3.1232    0.4850   -0.6849 C   0  0  0  0  0
    3.9140    0.1865    0.5898 C   0  0  0  0  0
    5.3920    0.5777    0.4956 C   0  0  0  0  0
    5.5982    2.0854    0.3555 C   0  0  0  0  0
    7.0266    2.3787    0.4727 N   0  0  0  0  0
    7.3772    3.6083    0.3204 C   0  0  0  0  0
    6.5811    4.6887    0.0904 N   0  0  0  0  0
    8.6983    3.9652    0.3831 N   0  0  0  0  0
    9.1655    5.2539    0.4191 N   0  0  0  0  0
   10.4311    5.3621    0.1744 C   0  0  0  0  0
   11.0550    6.6675    0.1546 C   0  0  0  0  0
   10.4991    7.8566    0.5861 C   0  0  0  0  0
   11.4133    8.8578    0.3896 N   0  0  0  0  0
   12.5585    8.3477   -0.1787 C   0  0  0  0  0
   12.3621    6.9768   -0.3382 C   0  0  0  0  0
   13.3923    6.2074   -0.9239 C   0  0  0  0  0
   14.5706    6.8294   -1.3432 C   0  0  0  0  0
   14.7428    8.1993   -1.1417 C   0  0  0  0  0
   13.7411    8.9881   -0.5621 C   0  0  0  0  0
   15.6289    6.1920   -1.9326 O   0  0  0  0  0
   15.3699    4.9914   -2.6731 C   0  0  0  0  0
   14.7277    5.3234   -4.0185 C   0  0  0  0  0
   16.7171    4.3070   -2.8893 C   0  0  0  0  0
    1.1240    0.2737   -1.4729 H   0  0  0  0  0
    1.1787    0.6166    0.2641 H   0  0  0  0  0
    1.5840   -1.0046   -0.3344 H   0  0  0  0  0
    3.1537    1.5551   -0.9150 H   0  0  0  0  0
    3.5730   -0.0443   -1.5327 H   0  0  0  0  0
    3.8536   -0.8874    0.8057 H   0  0  0  0  0
    3.4542    0.7046    1.4405 H   0  0  0  0  0
    5.8659    0.0569   -0.3457 H   0  0  0  0  0
    5.9011    0.2264    1.4022 H   0  0  0  0  0
    5.0418    2.5996    1.1479 H   0  0  0  0  0
    5.2247    2.4204   -0.6186 H   0  0  0  0  0
    5.6757    4.6579    0.5323 H   0  0  0  0  0
    7.1060    5.5353    0.3010 H   0  0  0  0  0
    9.3153    3.1741    0.5526 H   0  0  0  0  0
   11.0672    4.4888   -0.0518 H   0  0  0  0  0
    9.5299    8.0703    1.0179 H   0  0  0  0  0
   11.2698    9.8318    0.6164 H   0  0  0  0  0
   13.2413    5.1424   -1.0359 H   0  0  0  0  0
   15.6715    8.6711   -1.4569 H   0  0  0  0  0
   13.8835   10.0552   -0.4273 H   0  0  0  0  0
   14.7485    4.2886   -2.1098 H   0  0  0  0  0
   15.3195    6.0689   -4.5610 H   0  0  0  0  0
   13.7297    5.7529   -3.8824 H   0  0  0  0  0
   14.6284    4.4302   -4.6431 H   0  0  0  0  0
   17.4165    4.9668   -3.4138 H   0  0  0  0  0
   16.6052    3.3820   -3.4638 H   0  0  0  0  0
   17.1753    4.0619   -1.9248 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
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL75420

>  <PubChem CID>
135464159

>  <Formula>
C18H27N5O

>  <Molecular Weight>
329.448000

>  <IUPAC Name>
2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C18H27N5O/c1-4-5-6-9-20-18(19)23-22-12-14-11-21-17-8-7-15(10-16(14)17)24-13(2)3/h7-8,10-13,21H,4-6,9H2,1-3H3,(H3,19,20,23)/b22-12+

>  <InChI Key>
BAEVWIQCZILKBE-WSDLNYQXSA-N

