
 CHEMBL1159890

 40 40  0  0  0  0  0  0  0  0999 V2000
    5.8770    1.7216   -4.5436 C   0  0  0  0  0
    5.1296    0.5325   -3.9341 C   0  0  0  0  0
    5.4940   -0.7455   -4.6920 C   0  0  0  0  0
    5.4600    0.3424   -2.5131 N   0  0  0  0  0
    4.9387    1.4367   -1.6742 C   0  0  0  0  0
    5.1624    1.1404   -0.1802 C   0  0  0  0  0
    4.9081    2.3715    0.7147 C   0  0  0  0  0
    3.5582    2.8547    0.6702 O   0  0  0  0  0
    3.2282    3.7349   -0.3250 C   0  0  0  0  0
    4.0669    4.8029   -0.6733 C   0  0  0  0  0
    3.7434    5.6486   -1.7370 C   0  0  0  0  0
    2.5663    5.4502   -2.4485 C   0  0  0  0  0
    1.7017    4.4229   -2.0759 C   0  0  0  0  0
    2.0069    3.5749   -1.0020 C   0  0  0  0  0
    1.0439    2.6237   -0.7881 O   0  0  0  0  0
    1.0079    1.9856    0.4858 C   0  0  0  0  0
   -0.2989    1.3269    0.6492 C   0  0  0  0  0
   -1.3628    0.7845    0.7909 C   0  0  0  0  0
    4.3244    0.0410    0.2095 O   0  0  0  0  0
    5.5361    2.6726   -4.1216 H   0  0  0  0  0
    5.7077    1.7734   -5.6246 H   0  0  0  0  0
    6.9571    1.6428   -4.3771 H   0  0  0  0  0
    4.0498    0.6908   -4.0487 H   0  0  0  0  0
    6.5627   -0.9727   -4.6076 H   0  0  0  0  0
    5.2555   -0.6439   -5.7566 H   0  0  0  0  0
    4.9317   -1.6044   -4.3094 H   0  0  0  0  0
    5.0187   -0.5187   -2.1765 H   0  0  0  0  0
    3.8664    1.5347   -1.8702 H   0  0  0  0  0
    5.4494    2.3696   -1.9287 H   0  0  0  0  0
    6.2010    0.8214   -0.0267 H   0  0  0  0  0
    5.6496    3.1503    0.5148 H   0  0  0  0  0
    5.0649    2.0679    1.7568 H   0  0  0  0  0
    4.9800    5.0071   -0.1239 H   0  0  0  0  0
    4.4115    6.4622   -2.0083 H   0  0  0  0  0
    2.3124    6.0992   -3.2824 H   0  0  0  0  0
    0.7728    4.2790   -2.6239 H   0  0  0  0  0
    1.1319    2.7159    1.2946 H   0  0  0  0  0
    1.7895    1.2205    0.5365 H   0  0  0  0  0
   -2.3039    0.3030    0.9136 H   0  0  0  0  0
    4.5181   -0.1576    1.1411 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  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 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  3  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1159890

>  <PubChem CID>
10378069

>  <Formula>
C15H21NO3

>  <Molecular Weight>
263.337000

>  <IUPAC Name>
1-(propan-2-ylamino)-3-(2-prop-2-ynoxyphenoxy)propan-2-ol

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=CC=C1OCC#C)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=CC=C1OCC#C)O

>  <InChI Std. ID>
InChI=1S/C15H21NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h1,5-8,12-13,16-17H,9-11H2,2-3H3

>  <InChI Key>
FYOGTFROMBUNKU-UHFFFAOYSA-N

