
 CHEMBL2375978

 48 49  0  0  0  0  0  0  0  0999 V2000
    0.6801    0.6779    0.3564 C   0  0  0  0  0
    2.1310    0.2439    0.2009 C   0  0  0  0  0
    3.0403    1.4705    0.1008 C   0  0  0  0  0
    2.7443    2.4852   -0.5244 O   0  0  0  0  0
    4.3662    1.3555    0.7536 C   0  0  0  0  0
    5.2285    2.4549    0.7781 C   0  0  0  0  0
    6.4801    2.3473    1.3893 C   0  0  0  0  0
    6.8670    1.1306    1.9865 C   0  0  0  0  0
    5.9946    0.0336    1.9494 C   0  0  0  0  0
    4.7332    0.1424    1.3434 C   0  0  0  0  0
    3.8021   -1.0343    1.2771 C   0  0  0  0  0
    2.4475   -0.5924    1.3115 O   0  0  0  0  0
    8.1145    1.1125    2.5595 O   0  0  0  0  0
    8.5336   -0.0891    3.1917 C   0  0  0  0  0
    7.3583    3.3985    1.4981 O   0  0  0  0  0
    7.3204    4.3604    0.4432 C   0  0  0  0  0
    8.4314    5.3925    0.6460 C   0  0  0  0  0
    9.8320    4.7533    0.7315 C   0  0  0  0  0
   10.8424    5.8337    0.7460 N   0  0  0  0  0
   12.2144    5.3294    0.9095 C   0  0  0  0  0
   12.6860    4.5118   -0.2936 C   0  0  0  0  0
   13.1392    6.5345    1.1045 C   0  0  0  0  0
    8.4097    6.3317   -0.4387 O   0  0  0  0  0
    0.0227   -0.1946    0.4297 H   0  0  0  0  0
    0.3506    1.2940   -0.4859 H   0  0  0  0  0
    0.5446    1.2580    1.2764 H   0  0  0  0  0
    2.2393   -0.3343   -0.7252 H   0  0  0  0  0
    4.8906    3.3868    0.3358 H   0  0  0  0  0
    6.2722   -0.9176    2.3933 H   0  0  0  0  0
    3.9849   -1.6227    0.3705 H   0  0  0  0  0
    3.9477   -1.6857    2.1450 H   0  0  0  0  0
    9.5371    0.0771    3.5952 H   0  0  0  0  0
    8.5982   -0.9125    2.4725 H   0  0  0  0  0
    7.8761   -0.3451    4.0292 H   0  0  0  0  0
    6.3664    4.9001    0.4396 H   0  0  0  0  0
    7.4406    3.8675   -0.5305 H   0  0  0  0  0
    8.2407    5.9513    1.5705 H   0  0  0  0  0
    9.9827    4.1259   -0.1531 H   0  0  0  0  0
    9.9133    4.1312    1.6296 H   0  0  0  0  0
   10.6330    6.4532    1.5326 H   0  0  0  0  0
   12.2752    4.7102    1.8131 H   0  0  0  0  0
   12.5626    5.0686   -1.2291 H   0  0  0  0  0
   12.1356    3.5700   -0.3814 H   0  0  0  0  0
   13.7465    4.2552   -0.1945 H   0  0  0  0  0
   13.1184    7.2018    0.2349 H   0  0  0  0  0
   14.1746    6.2088    1.2530 H   0  0  0  0  0
   12.8486    7.1178    1.9857 H   0  0  0  0  0
    9.3308    6.6636   -0.4940 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2375978

>  <PubChem CID>
71602788

>  <Formula>
C17H25NO5

>  <Molecular Weight>
323.389000

>  <IUPAC Name>
6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(=O)C2=CC(=C(C=C2CO1)OC)OCC(CNC(C)C)O

>  <Isomeric SMILES>
CC1C(=O)C2=CC(=C(C=C2CO1)OC)OCC(CNC(C)C)O

>  <InChI Std. ID>
InChI=1S/C17H25NO5/c1-10(2)18-7-13(19)9-23-16-6-14-12(5-15(16)21-4)8-22-11(3)17(14)20/h5-6,10-11,13,18-19H,7-9H2,1-4H3

>  <InChI Key>
AUFJSFDAJXGADA-UHFFFAOYSA-N

