
 CHEMBL2375985

 48 49  0  0  0  0  0  0  0  0999 V2000
    0.2860    0.7883   -0.3322 C   0  0  0  0  0
    1.7563    0.7236   -0.7201 C   0  0  0  0  0
    2.4855    1.9823   -0.2436 C   0  0  0  0  0
    1.9922    3.1048   -0.2757 O   0  0  0  0  0
    3.8856    1.7880    0.2040 C   0  0  0  0  0
    4.6141    2.8626    0.7112 C   0  0  0  0  0
    5.9455    2.6938    1.1086 C   0  0  0  0  0
    6.5508    1.4253    1.0194 C   0  0  0  0  0
    5.8046    0.3520    0.5063 C   0  0  0  0  0
    4.4679    0.5219    0.1067 C   0  0  0  0  0
    3.6798   -0.6238   -0.4617 C   0  0  0  0  0
    2.2955   -0.4710   -0.1581 O   0  0  0  0  0
    7.8339    1.3002    1.4765 O   0  0  0  0  0
    8.5092    0.0539    1.3203 C   0  0  0  0  0
    9.9546    0.2007    1.8213 C   0  0  0  0  0
   10.0025    0.5429    3.3275 C   0  0  0  0  0
   11.3616    0.6517    3.8811 N   0  0  0  0  0
   12.1463    1.7944    3.3874 C   0  0  0  0  0
   11.4740    3.1467    3.6279 C   0  0  0  0  0
   13.5037    1.7703    4.0954 C   0  0  0  0  0
   10.6795   -1.0108    1.5660 O   0  0  0  0  0
    6.4977    3.8495    1.5976 O   0  0  0  0  0
    7.9015    4.0116    1.4585 C   0  0  0  0  0
   -0.2361   -0.1230   -0.6425 H   0  0  0  0  0
   -0.2122    1.6497   -0.7883 H   0  0  0  0  0
    0.1733    0.8670    0.7552 H   0  0  0  0  0
    1.8401    0.6751   -1.8129 H   0  0  0  0  0
    4.1519    3.8448    0.7944 H   0  0  0  0  0
    6.2376   -0.6406    0.4217 H   0  0  0  0  0
    3.8232   -0.6928   -1.5462 H   0  0  0  0  0
    4.0027   -1.5681   -0.0111 H   0  0  0  0  0
    8.5322   -0.2407    0.2634 H   0  0  0  0  0
    8.0031   -0.7346    1.8912 H   0  0  0  0  0
   10.4364    1.0008    1.2486 H   0  0  0  0  0
    9.5202   -0.2746    3.8787 H   0  0  0  0  0
    9.4158    1.4380    3.5552 H   0  0  0  0  0
   11.8743   -0.2006    3.6457 H   0  0  0  0  0
   12.3337    1.6783    2.3137 H   0  0  0  0  0
   11.1737    3.2670    4.6744 H   0  0  0  0  0
   10.5877    3.2661    2.9998 H   0  0  0  0  0
   12.1532    3.9688    3.3767 H   0  0  0  0  0
   13.3937    1.9009    5.1781 H   0  0  0  0  0
   14.1467    2.5759    3.7240 H   0  0  0  0  0
   14.0271    0.8242    3.9179 H   0  0  0  0  0
   10.4724   -1.6390    2.2798 H   0  0  0  0  0
    8.1204    5.0816    1.5293 H   0  0  0  0  0
    8.2666    3.6655    0.4856 H   0  0  0  0  0
    8.4211    3.5201    2.2838 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 22  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 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2375985

>  <PubChem CID>
71602836

>  <Formula>
C17H25NO5

>  <Molecular Weight>
323.389000

>  <IUPAC Name>
7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-6-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)OCC(CNC(C)C)O)OC

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

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

>  <InChI Key>
BKUMAHXJWHPFFA-UHFFFAOYSA-N

