
 CHEMBL601653

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.2217    0.6892    0.7013 C   0  0  0  0  0
    1.6536    0.3549    0.3603 C   0  0  0  0  0
    2.0578   -0.9322    0.2471 C   0  0  0  0  0
    3.5040   -1.2541   -0.0439 C   0  0  0  0  0
    3.9009   -2.3998   -0.2502 O   0  0  0  0  0
    4.3939   -0.1978   -0.0602 O   0  0  0  0  0
    3.9618    1.1366   -0.0006 C   0  0  0  0  0
    4.9771    2.0894   -0.1612 C   0  0  0  0  0
    4.6555    3.4386   -0.1569 C   0  0  0  0  0
    3.3216    3.8098    0.0041 C   0  0  0  0  0
    2.3194    2.8405    0.1667 C   0  0  0  0  0
    2.6184    1.4661    0.1791 C   0  0  0  0  0
    1.0291    3.2816    0.2963 O   0  0  0  0  0
    5.5295    4.4782   -0.3066 O   0  0  0  0  0
    6.9015    4.1434   -0.4830 C   0  0  0  0  0
    1.1495   -2.0137    0.3536 N   0  0  0  0  0
    1.4624   -3.1499    1.2547 C   0  0  0  0  0
    0.1936   -3.9917    1.5315 C   0  0  0  0  0
   -0.5146   -4.4834    0.3268 N   0  0  0  0  0
   -0.7433   -3.3431   -0.5886 C   0  0  0  0  0
    0.4997   -2.4770   -0.8975 C   0  0  0  0  0
    0.2289   -5.5565   -0.3315 C   0  0  0  0  0
   -0.3829   -0.1898    0.9466 H   0  0  0  0  0
   -0.2734    1.1820   -0.1417 H   0  0  0  0  0
    0.1728    1.3316    1.5874 H   0  0  0  0  0
    5.9949    1.7388   -0.2937 H   0  0  0  0  0
    3.0757    4.8685   -0.0030 H   0  0  0  0  0
    1.0105    4.2517    0.2493 H   0  0  0  0  0
    7.4632    5.0770   -0.5839 H   0  0  0  0  0
    7.0509    3.5634   -1.3998 H   0  0  0  0  0
    7.2931    3.6113    0.3903 H   0  0  0  0  0
    1.8420   -2.7661    2.2093 H   0  0  0  0  0
    2.2367   -3.7914    0.8215 H   0  0  0  0  0
    0.4476   -4.8345    2.1861 H   0  0  0  0  0
   -0.5131   -3.3751    2.1028 H   0  0  0  0  0
   -1.1851   -3.6983   -1.5278 H   0  0  0  0  0
   -1.5051   -2.6993   -0.1291 H   0  0  0  0  0
    1.2209   -3.0397   -1.5025 H   0  0  0  0  0
    0.1785   -1.6134   -1.4928 H   0  0  0  0  0
   -0.3334   -5.9337   -1.1930 H   0  0  0  0  0
    0.3566   -6.4042    0.3509 H   0  0  0  0  0
    1.2196   -5.2507   -0.6822 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  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL601653

>  <PubChem CID>
45104844

>  <Formula>
C16H20N2O4

>  <Molecular Weight>
304.346000

>  <IUPAC Name>
5-hydroxy-7-methoxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=O)OC2=CC(=CC(=C12)O)OC)N3CCN(CC3)C

>  <Isomeric SMILES>
CC1=C(C(=O)OC2=CC(=CC(=C12)O)OC)N3CCN(CC3)C

>  <InChI Std. ID>
InChI=1S/C16H20N2O4/c1-10-14-12(19)8-11(21-3)9-13(14)22-16(20)15(10)18-6-4-17(2)5-7-18/h8-9,19H,4-7H2,1-3H3

>  <InChI Key>
FODVAROVBASKGZ-UHFFFAOYSA-N

