
 CHEMBL439991

 50 51  0  0  0  0  0  0  0  0999 V2000
    9.4907    1.7785    3.5076 C   0  0  0  0  0
    8.3576    2.4536    4.2831 C   0  0  0  0  0
    8.8485    3.7851    4.8569 C   0  0  0  0  0
    7.1797    2.7334    3.4512 N   0  0  0  0  0
    6.4936    1.5170    2.9862 C   0  0  0  0  0
    5.1936    1.8631    2.2330 C   0  0  0  0  0
    4.1538    2.5063    3.1659 C   0  0  0  0  0
    2.9245    2.6725    2.4490 O   0  0  0  0  0
    1.9102    3.3034    3.1177 C   0  0  0  0  0
    0.8044    3.6405    2.3342 C   0  0  0  0  0
   -0.2936    4.3073    2.8906 C   0  0  0  0  0
   -0.2819    4.6484    4.2404 C   0  0  0  0  0
    0.8006    4.2701    5.0354 C   0  0  0  0  0
    1.8977    3.6086    4.4779 C   0  0  0  0  0
   -1.2667    5.3319    4.8936 O   0  0  0  0  0
   -2.0396    6.2454    4.1127 C   0  0  0  0  0
   -2.3278    7.4740    4.9746 C   0  0  0  0  0
   -1.0541    8.1646    5.4706 C   0  0  0  0  0
   -0.2299    8.6878    4.4038 N   0  0  0  0  0
    0.9214    8.1676    3.9010 C   0  0  0  0  0
    1.3683    8.9422    2.9390 N   0  0  0  0  0
    0.4397    9.9424    2.8969 C   0  0  0  0  0
   -0.5639    9.8267    3.7700 N   0  0  0  0  0
    5.5155    2.7213    1.1247 O   0  0  0  0  0
    9.2125    0.7699    3.1864 H   0  0  0  0  0
   10.3837    1.6817    4.1350 H   0  0  0  0  0
    9.7679    2.3559    2.6187 H   0  0  0  0  0
    8.0677    1.8151    5.1265 H   0  0  0  0  0
    9.1458    4.4813    4.0641 H   0  0  0  0  0
    9.7156    3.6303    5.5085 H   0  0  0  0  0
    8.0677    4.2672    5.4559 H   0  0  0  0  0
    7.4690    3.2608    2.6235 H   0  0  0  0  0
    6.2594    0.8614    3.8328 H   0  0  0  0  0
    7.1480    0.9714    2.2976 H   0  0  0  0  0
    4.7738    0.9486    1.7991 H   0  0  0  0  0
    4.5073    3.4895    3.5001 H   0  0  0  0  0
    3.9898    1.8459    4.0253 H   0  0  0  0  0
    0.7987    3.3886    1.2757 H   0  0  0  0  0
   -1.1381    4.5411    2.2507 H   0  0  0  0  0
    0.8001    4.5060    6.0972 H   0  0  0  0  0
    2.7209    3.3468    5.1345 H   0  0  0  0  0
   -2.9797    5.7554    3.8372 H   0  0  0  0  0
   -1.5319    6.5645    3.1950 H   0  0  0  0  0
   -2.9052    7.1653    5.8550 H   0  0  0  0  0
   -2.9467    8.1780    4.4062 H   0  0  0  0  0
   -0.4373    7.4860    6.0702 H   0  0  0  0  0
   -1.3166    9.0122    6.1145 H   0  0  0  0  0
    1.3729    7.2502    4.2507 H   0  0  0  0  0
    0.4979   10.7768    2.2090 H   0  0  0  0  0
    5.4165    3.6380    1.4365 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  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  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
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 24  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 16  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 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL439991

>  <PubChem CID>
44364834

>  <Formula>
C17H26N4O3

>  <Molecular Weight>
334.420000

>  <IUPAC Name>
1-(propan-2-ylamino)-3-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenoxy]propan-2-ol

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCCCN2C=NC=N2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCCCN2C=NC=N2)O

>  <InChI Std. ID>
InChI=1S/C17H26N4O3/c1-14(2)19-10-15(22)11-24-17-6-4-16(5-7-17)23-9-3-8-21-13-18-12-20-21/h4-7,12-15,19,22H,3,8-11H2,1-2H3

>  <InChI Key>
LOVKWYKNKYUIDQ-UHFFFAOYSA-N

