
 CHEMBL149540

 46 47  0  0  0  0  0  0  0  0999 V2000
    8.9651    0.2756    2.9135 C   0  0  0  0  0
    8.9662    1.1773    1.6756 C   0  0  0  0  0
    9.8327    0.5483    0.5837 C   0  0  0  0  0
    7.6168    1.3864    1.1266 N   0  0  0  0  0
    6.7724    2.2023    2.0150 C   0  0  0  0  0
    5.3858    2.4343    1.3818 C   0  0  0  0  0
    4.5505    3.3629    2.2730 C   0  0  0  0  0
    3.1628    3.2141    1.9569 O   0  0  0  0  0
    2.2927    3.8516    2.8039 C   0  0  0  0  0
    0.9871    3.3589    2.8017 C   0  0  0  0  0
    0.0107    3.9320    3.6216 C   0  0  0  0  0
    0.3296    5.0146    4.4492 C   0  0  0  0  0
    1.6362    5.5163    4.4360 C   0  0  0  0  0
    2.6113    4.9388    3.6176 C   0  0  0  0  0
   -0.7308    5.6658    5.3007 C   0  0  0  0  0
   -1.4469    6.7738    4.5361 C   0  0  0  0  0
   -2.4422    7.4311    5.3544 N   0  0  0  0  0
   -2.3084    8.5812    6.0648 C   0  0  0  0  0
   -3.4388    8.8501    6.6783 N   0  0  0  0  0
   -4.2461    7.8148    6.2978 C   0  0  0  0  0
   -3.6765    6.9154    5.4896 N   0  0  0  0  0
    5.5682    3.0295    0.0889 O   0  0  0  0  0
    8.4627    0.7528    3.7606 H   0  0  0  0  0
    9.9901    0.0558    3.2328 H   0  0  0  0  0
    8.4649   -0.6778    2.7141 H   0  0  0  0  0
    9.4120    2.1455    1.9356 H   0  0  0  0  0
    9.4439   -0.4273    0.2706 H   0  0  0  0  0
   10.8580    0.4007    0.9421 H   0  0  0  0  0
    9.8830    1.1945   -0.3002 H   0  0  0  0  0
    7.1722    0.4802    0.9670 H   0  0  0  0  0
    7.2605    3.1717    2.1705 H   0  0  0  0  0
    6.6379    1.7163    2.9865 H   0  0  0  0  0
    4.8676    1.4806    1.2284 H   0  0  0  0  0
    4.8581    4.4002    2.0968 H   0  0  0  0  0
    4.7026    3.0913    3.3262 H   0  0  0  0  0
    0.7290    2.5206    2.1606 H   0  0  0  0  0
   -0.9989    3.5271    3.6031 H   0  0  0  0  0
    1.9080    6.3670    5.0578 H   0  0  0  0  0
    3.6048    5.3739    3.6254 H   0  0  0  0  0
   -0.2706    6.0662    6.2140 H   0  0  0  0  0
   -1.4459    4.9057    5.6429 H   0  0  0  0  0
   -1.9567    6.3831    3.6469 H   0  0  0  0  0
   -0.7421    7.5411    4.1968 H   0  0  0  0  0
   -1.3990    9.1643    6.1036 H   0  0  0  0  0
   -5.2743    7.7140    6.6196 H   0  0  0  0  0
    6.3688    2.6007   -0.2762 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL149540

>  <PubChem CID>
20205238

>  <Formula>
C16H24N4O2

>  <Molecular Weight>
304.394000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCN2C=NC=N2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCN2C=NC=N2)O

>  <InChI Std. ID>
InChI=1S/C16H24N4O2/c1-13(2)18-9-15(21)10-22-16-5-3-14(4-6-16)7-8-20-12-17-11-19-20/h3-6,11-13,15,18,21H,7-10H2,1-2H3

>  <InChI Key>
AAEBOWDYLODFEZ-UHFFFAOYSA-N

