
 CHEMBL148915

 44 45  0  0  0  0  0  0  0  0999 V2000
    9.0150    5.0176    0.5603 C   0  0  0  0  0
    8.4895    3.5863    0.6968 C   0  0  0  0  0
    8.7587    3.0782    2.1146 C   0  0  0  0  0
    7.0550    3.5983    0.3979 N   0  0  0  0  0
    6.4828    2.2611    0.1822 C   0  0  0  0  0
    4.9769    2.3643   -0.1323 C   0  0  0  0  0
    4.2180    3.0345    1.0229 C   0  0  0  0  0
    2.8109    2.9864    0.7496 O   0  0  0  0  0
    1.9751    3.2055    1.8140 C   0  0  0  0  0
    0.6136    3.1965    1.5072 C   0  0  0  0  0
   -0.3513    3.3322    2.5134 C   0  0  0  0  0
    0.0486    3.4528    3.8421 C   0  0  0  0  0
    1.4070    3.5225    4.1444 C   0  0  0  0  0
    2.3674    3.4036    3.1371 C   0  0  0  0  0
   -0.7837    3.5286    4.9217 O   0  0  0  0  0
   -2.0696    2.9326    4.7610 C   0  0  0  0  0
   -2.5116    2.4608    6.0646 N   0  0  0  0  0
   -1.9061    1.5315    6.8608 C   0  0  0  0  0
   -2.7681    1.4027    7.9217 C   0  0  0  0  0
   -3.8470    2.2184    7.7336 N   0  0  0  0  0
   -3.6853    2.8568    6.5807 N   0  0  0  0  0
    4.7888    3.0949   -1.3520 O   0  0  0  0  0
    8.8684    5.3964   -0.4578 H   0  0  0  0  0
   10.0883    5.0594    0.7766 H   0  0  0  0  0
    8.5067    5.7008    1.2515 H   0  0  0  0  0
    9.0244    2.9591   -0.0265 H   0  0  0  0  0
    8.1867    3.6457    2.8578 H   0  0  0  0  0
    9.8199    3.1763    2.3659 H   0  0  0  0  0
    8.4971    2.0209    2.2222 H   0  0  0  0  0
    6.8803    4.1320   -0.4601 H   0  0  0  0  0
    6.6122    1.6350    1.0704 H   0  0  0  0  0
    6.9918    1.7798   -0.6595 H   0  0  0  0  0
    4.5716    1.3607   -0.3024 H   0  0  0  0  0
    4.5009    4.0908    1.1196 H   0  0  0  0  0
    4.4644    2.4822    1.9370 H   0  0  0  0  0
    0.2961    3.0802    0.4731 H   0  0  0  0  0
   -1.3984    3.3403    2.2252 H   0  0  0  0  0
    1.7258    3.6479    5.1769 H   0  0  0  0  0
    3.4095    3.4595    3.4360 H   0  0  0  0  0
   -2.0594    2.0489    4.1112 H   0  0  0  0  0
   -2.7844    3.6791    4.3968 H   0  0  0  0  0
   -0.9589    1.0725    6.6150 H   0  0  0  0  0
   -2.6783    0.7745    8.7955 H   0  0  0  0  0
    3.8282    3.2472   -1.4251 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
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL148915

>  <PubChem CID>
20205262

>  <Formula>
C15H22N4O3

>  <Molecular Weight>
306.366000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCN2C=CN=N2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCN2C=CN=N2)O

>  <InChI Std. ID>
InChI=1S/C15H22N4O3/c1-12(2)16-9-13(20)10-21-14-3-5-15(6-4-14)22-11-19-8-7-17-18-19/h3-8,12-13,16,20H,9-11H2,1-2H3

>  <InChI Key>
HSNGLZPIAQZPBQ-UHFFFAOYSA-N

