
 CHEMBL79709

 47 48  0  0  0  0  0  0  0  0999 V2000
    1.2761   11.6729   -3.5188 C   0  0  0  0  0
    2.6887   11.5453   -3.6195 O   0  0  0  0  0
    3.2808   10.5944   -2.8343 C   0  0  0  0  0
    2.6219    9.6994   -1.9925 C   0  0  0  0  0
    3.3543    8.7841   -1.2254 C   0  0  0  0  0
    4.7548    8.7393   -1.2940 C   0  0  0  0  0
    5.4063    9.6417   -2.1424 C   0  0  0  0  0
    4.6743   10.5548   -2.9088 C   0  0  0  0  0
    5.5283    7.8070   -0.3864 C   0  0  0  0  0
    6.8037    7.3608   -0.9339 N   0  0  0  0  0
    6.9988    6.1596   -1.3265 C   0  0  0  0  0
    6.1455    5.1038   -1.3414 N   0  0  0  0  0
    8.1926    5.7244   -1.8228 N   0  0  0  0  0
    9.3174    6.6376   -2.0012 C   0  0  0  0  0
   10.5067    5.8610   -2.5679 C   0  0  0  0  0
   11.7613    6.7233   -2.7480 C   0  0  0  0  0
   12.2794    7.2919   -1.5027 N   0  0  0  0  0
   12.7339    6.2906   -0.5358 C   0  0  0  0  0
   13.5256    7.1234    0.4584 C   0  0  0  0  0
   14.0813    8.2844   -0.3566 C   0  0  0  0  0
   13.4462    8.1487   -1.7340 C   0  0  0  0  0
    0.9671   12.4976   -4.1690 H   0  0  0  0  0
    0.9709   11.9243   -2.4976 H   0  0  0  0  0
    0.7735   10.7658   -3.8701 H   0  0  0  0  0
    1.5415    9.6909   -1.9006 H   0  0  0  0  0
    2.8185    8.1095   -0.5613 H   0  0  0  0  0
    6.4931    9.6424   -2.2043 H   0  0  0  0  0
    5.1992   11.2495   -3.5598 H   0  0  0  0  0
    4.8829    6.9767   -0.0837 H   0  0  0  0  0
    5.7410    8.3594    0.5374 H   0  0  0  0  0
    5.2902    5.2303   -0.8211 H   0  0  0  0  0
    6.6102    4.2461   -1.0666 H   0  0  0  0  0
    8.0592    5.0968   -2.6073 H   0  0  0  0  0
    9.5767    7.0850   -1.0355 H   0  0  0  0  0
    9.0377    7.4424   -2.6901 H   0  0  0  0  0
   10.2296    5.4500   -3.5478 H   0  0  0  0  0
   10.7268    4.9928   -1.9342 H   0  0  0  0  0
   11.5147    7.5417   -3.4366 H   0  0  0  0  0
   12.5313    6.1175   -3.2433 H   0  0  0  0  0
   13.3863    5.5423   -1.0036 H   0  0  0  0  0
   11.9047    5.7762   -0.0407 H   0  0  0  0  0
   12.8670    7.5085    1.2464 H   0  0  0  0  0
   14.3185    6.5419    0.9389 H   0  0  0  0  0
   13.8115    9.2367    0.1135 H   0  0  0  0  0
   15.1736    8.2387   -0.4215 H   0  0  0  0  0
   13.1628    9.1235   -2.1434 H   0  0  0  0  0
   14.1627    7.6796   -2.4208 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL79709

>  <PubChem CID>
9840329

>  <Formula>
C16H26N4O

>  <Molecular Weight>
290.411000

>  <IUPAC Name>
2-[(4-methoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN=C(N)NCCCN2CCCC2

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN=C(N)NCCCN2CCCC2

>  <InChI Std. ID>
InChI=1S/C16H26N4O/c1-21-15-7-5-14(6-8-15)13-19-16(17)18-9-4-12-20-10-2-3-11-20/h5-8H,2-4,9-13H2,1H3,(H3,17,18,19)

>  <InChI Key>
CWTALOAQKPDLKW-UHFFFAOYSA-N

