
 CHEMBL2375988

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.4298    0.6594    1.2855 C   0  0  0  0  0
    1.8074    0.5211    0.6544 C   0  0  0  0  0
    2.5890    1.8319    0.7530 C   0  0  0  0  0
    2.0681    2.9435    0.7383 O   0  0  0  0  0
    4.0648    1.6983    0.7787 C   0  0  0  0  0
    4.8704    2.8423    0.7698 C   0  0  0  0  0
    6.2668    2.7297    0.7414 C   0  0  0  0  0
    6.8515    1.4510    0.7754 C   0  0  0  0  0
    6.0284    0.3129    0.7708 C   0  0  0  0  0
    4.6325    0.4224    0.7821 C   0  0  0  0  0
    3.7639   -0.8019    0.7405 C   0  0  0  0  0
    2.4852   -0.5432    1.3172 O   0  0  0  0  0
    8.1866    1.1336    0.7717 O   0  0  0  0  0
    9.1115    2.1415    1.1945 C   0  0  0  0  0
   10.4696    1.4992    1.5223 C   0  0  0  0  0
   10.3268    0.3931    2.6002 C   0  0  0  0  0
   11.5874   -0.2653    3.0097 N   0  0  0  0  0
   12.5543    0.6854    3.5597 C   0  0  0  0  0
   11.3068   -1.3144    3.9928 C   0  0  0  0  0
   11.0503    0.9778    0.3205 O   0  0  0  0  0
    7.0819    3.8293    0.7001 O   0  0  0  0  0
    6.5541    4.9921    0.0686 C   0  0  0  0  0
   -0.1228   -0.2819    1.2067 H   0  0  0  0  0
   -0.1562    1.4484    0.8035 H   0  0  0  0  0
    0.5099    0.8952    2.3524 H   0  0  0  0  0
    1.6892    0.2747   -0.4088 H   0  0  0  0  0
    4.3859    3.8150    0.7857 H   0  0  0  0  0
    6.4951   -0.6712    0.7639 H   0  0  0  0  0
    3.6414   -1.1509   -0.2916 H   0  0  0  0  0
    4.2196   -1.6087    1.3246 H   0  0  0  0  0
    8.7455    2.6486    2.0955 H   0  0  0  0  0
    9.2567    2.8522    0.3734 H   0  0  0  0  0
   11.1307    2.2964    1.8758 H   0  0  0  0  0
    9.6757   -0.3918    2.1924 H   0  0  0  0  0
    9.8192    0.8144    3.4785 H   0  0  0  0  0
   12.9202    1.3675    2.7857 H   0  0  0  0  0
   13.4405    0.1636    3.9391 H   0  0  0  0  0
   12.1304    1.2771    4.3789 H   0  0  0  0  0
   10.6286   -2.0663    3.5735 H   0  0  0  0  0
   10.8555   -0.9131    4.9078 H   0  0  0  0  0
   12.2269   -1.8438    4.2664 H   0  0  0  0  0
   10.5671    0.1589    0.1108 H   0  0  0  0  0
    7.3909    5.6670   -0.1367 H   0  0  0  0  0
    5.8621    5.5149    0.7361 H   0  0  0  0  0
    6.0768    4.7525   -0.8882 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 12  1  0  0  0
  2  3  1  0  0  0
  2 26  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 27  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 36  1  0  0  0
 18 37  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
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2375988

>  <PubChem CID>
71602839

>  <Formula>
C16H23NO5

>  <Molecular Weight>
309.362000

>  <IUPAC Name>
7-[3-(dimethylamino)-2-hydroxypropoxy]-6-methoxy-3-methyl-1H-isochromen-4-one

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
GAAORBIVKNARMM-UHFFFAOYSA-N

