
 CHEMBL2375990

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.3890    7.2007   -2.7920 C   0  0  0  0  0
    4.9406    5.7964   -2.6020 C   0  0  0  0  0
    3.9591    4.9754   -1.8964 N   0  0  0  0  0
    4.4653    3.6167   -1.6688 C   0  0  0  0  0
    3.4281    2.6829   -1.0134 C   0  0  0  0  0
    3.0452    3.0512    0.4312 C   0  0  0  0  0
    2.2022    4.2158    0.4317 O   0  0  0  0  0
    1.9745    4.7462    1.6810 C   0  0  0  0  0
    1.3673    4.0125    2.7212 C   0  0  0  0  0
    1.1046    4.6390    3.9447 C   0  0  0  0  0
    1.4517    5.9738    4.1422 C   0  0  0  0  0
    2.0415    6.7013    3.1057 C   0  0  0  0  0
    2.2828    6.1091    1.8593 C   0  0  0  0  0
    2.9120    6.9216    0.7593 C   0  0  0  0  0
    2.6174    8.3130    0.9065 O   0  0  0  0  0
    3.0676    8.8339    2.1512 C   0  0  0  0  0
    2.4159    8.1185    3.3328 C   0  0  0  0  0
    2.2609    8.6304    4.4384 O   0  0  0  0  0
    2.7313   10.3189    2.1721 C   0  0  0  0  0
    0.9702    2.7294    2.4547 O   0  0  0  0  0
    0.9876    1.8317    3.5600 C   0  0  0  0  0
    2.2499    2.6300   -1.8329 O   0  0  0  0  0
    5.1051    7.8158   -3.3458 H   0  0  0  0  0
    4.2059    7.6879   -1.8288 H   0  0  0  0  0
    3.4487    7.1880   -3.3537 H   0  0  0  0  0
    5.8711    5.8548   -2.0267 H   0  0  0  0  0
    5.1703    5.3641   -3.5825 H   0  0  0  0  0
    3.1116    4.9044   -2.4642 H   0  0  0  0  0
    5.3656    3.6489   -1.0447 H   0  0  0  0  0
    4.7403    3.1805   -2.6381 H   0  0  0  0  0
    3.8555    1.6731   -1.0062 H   0  0  0  0  0
    3.9436    3.2135    1.0392 H   0  0  0  0  0
    2.4883    2.1981    0.8268 H   0  0  0  0  0
    0.5992    4.1172    4.7522 H   0  0  0  0  0
    1.2419    6.4494    5.0984 H   0  0  0  0  0
    3.9979    6.7730    0.7457 H   0  0  0  0  0
    2.5005    6.6329   -0.2104 H   0  0  0  0  0
    4.1547    8.7093    2.2314 H   0  0  0  0  0
    1.6509   10.4761    2.0730 H   0  0  0  0  0
    3.2052   10.8318    1.3282 H   0  0  0  0  0
    3.0617   10.7970    3.0997 H   0  0  0  0  0
    0.9417    0.8134    3.1617 H   0  0  0  0  0
    0.1088    1.9808    4.1957 H   0  0  0  0  0
    1.9132    1.9216    4.1388 H   0  0  0  0  0
    1.6907    3.3695   -1.5217 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  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  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
M  END

>  <Chemical Name>
CHEMBL2375990

>  <PubChem CID>
53339616

>  <Formula>
C16H23NO5

>  <Molecular Weight>
309.362000

>  <IUPAC Name>
8-[3-(ethylamino)-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCNCC(COC1=C(C=CC2=C1COC(C2=O)C)OC)O

>  <Isomeric SMILES>
CCNCC(COC1=C(C=CC2=C1COC(C2=O)C)OC)O

>  <InChI Std. ID>
InChI=1S/C16H23NO5/c1-4-17-7-11(18)8-22-16-13-9-21-10(2)15(19)12(13)5-6-14(16)20-3/h5-6,10-11,17-18H,4,7-9H2,1-3H3

>  <InChI Key>
AXCQOUZAVGWSTI-UHFFFAOYSA-N

