
 CHEMBL353857

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.2104   -1.6715    2.3738 C   0  0  0  0  0
    3.1231   -0.2369    2.1596 N   0  0  0  0  0
    4.2109    0.4469    2.0538 C   0  0  0  0  0
    5.4807   -0.0167    2.1923 N   0  0  0  0  0
    4.0948    1.7911    1.8647 N   0  0  0  0  0
    4.8791    2.6802    1.1023 C   0  0  0  0  0
    4.5818    4.0465    1.1761 C   0  0  0  0  0
    5.3275    4.9839    0.4564 C   0  0  0  0  0
    6.4475    4.6013   -0.2892 C   0  0  0  0  0
    6.7538    3.2442   -0.3639 C   0  0  0  0  0
    5.9768    2.2981    0.3239 C   0  0  0  0  0
    7.1307    5.6018   -0.9232 O   0  0  0  0  0
    8.4772    5.3489   -1.3338 C   0  0  0  0  0
    8.5296    5.0014   -2.8332 C   0  0  0  0  0
    7.9844    6.1393   -3.7151 C   0  0  0  0  0
    8.9334    7.3338   -3.8018 C   0  0  0  0  0
   10.3301    6.9110   -4.2459 C   0  0  0  0  0
   10.8977    5.8044   -3.3625 C   0  0  0  0  0
    9.9485    4.6109   -3.2728 C   0  0  0  0  0
    4.9441    6.2985    0.5502 O   0  0  0  0  0
    4.1913    6.6906   -0.6063 C   0  0  0  0  0
    2.7436    6.8818   -0.2176 C   0  0  0  0  0
    2.3154    8.0869    0.3563 C   0  0  0  0  0
    0.9853    8.2523    0.7470 C   0  0  0  0  0
    0.0733    7.2120    0.5787 C   0  0  0  0  0
    0.4889    6.0058    0.0179 C   0  0  0  0  0
    1.8173    5.8408   -0.3789 C   0  0  0  0  0
    2.2110   -2.1071    2.2770 H   0  0  0  0  0
    3.5726   -1.8989    3.3814 H   0  0  0  0  0
    3.8496   -2.1587    1.6303 H   0  0  0  0  0
    5.5591   -0.9179    2.6423 H   0  0  0  0  0
    6.0990    0.6695    2.6106 H   0  0  0  0  0
    3.1199    2.0739    1.8910 H   0  0  0  0  0
    3.7525    4.3977    1.7859 H   0  0  0  0  0
    7.5791    2.8770   -0.9650 H   0  0  0  0  0
    6.2358    1.2490    0.2073 H   0  0  0  0  0
    8.9621    4.5827   -0.7167 H   0  0  0  0  0
    9.0345    6.2707   -1.1354 H   0  0  0  0  0
    7.8755    4.1357   -2.9966 H   0  0  0  0  0
    7.0043    6.4736   -3.3562 H   0  0  0  0  0
    7.8230    5.7488   -4.7285 H   0  0  0  0  0
    8.5317    8.0678   -4.5098 H   0  0  0  0  0
    8.9927    7.8376   -2.8301 H   0  0  0  0  0
   10.2891    6.5606   -5.2846 H   0  0  0  0  0
   11.0009    7.7772   -4.2292 H   0  0  0  0  0
   11.8618    5.4738   -3.7666 H   0  0  0  0  0
   11.0970    6.1994   -2.3594 H   0  0  0  0  0
    9.8914    4.1353   -4.2607 H   0  0  0  0  0
   10.3646    3.8591   -2.5917 H   0  0  0  0  0
    4.2706    5.9848   -1.4454 H   0  0  0  0  0
    4.6042    7.6406   -0.9658 H   0  0  0  0  0
    3.0214    8.9003    0.5089 H   0  0  0  0  0
    0.6632    9.1910    1.1899 H   0  0  0  0  0
   -0.9600    7.3395    0.8897 H   0  0  0  0  0
   -0.2204    5.1915   -0.1063 H   0  0  0  0  0
    2.1292    4.8904   -0.8072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL353857

>  <PubChem CID>
44383008

>  <Formula>
C22H29N3O2

>  <Molecular Weight>
367.493000

>  <IUPAC Name>
1-[4-(cyclohexylmethoxy)-3-phenylmethoxyphenyl]-2-methylguanidine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN=C(N)NC1=CC(=C(C=C1)OCC2CCCCC2)OCC3=CC=CC=C3

>  <Isomeric SMILES>
CN=C(N)NC1=CC(=C(C=C1)OCC2CCCCC2)OCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H29N3O2/c1-24-22(23)25-19-12-13-20(26-15-17-8-4-2-5-9-17)21(14-19)27-16-18-10-6-3-7-11-18/h3,6-7,10-14,17H,2,4-5,8-9,15-16H2,1H3,(H3,23,24,25)

>  <InChI Key>
CPNMTTAKYKDAPT-UHFFFAOYSA-N

