
 TMQ, 5,8-Difluoro

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.7471    1.2721    3.4619 C   0  0  0  0  0
    4.3476    1.0152    3.4898 O   0  0  0  0  0
    3.5351    1.9889    2.9679 C   0  0  0  0  0
    3.9597    2.8543    1.9501 C   0  0  0  0  0
    3.0864    3.7944    1.3852 C   0  0  0  0  0
    1.7675    3.8659    1.8510 C   0  0  0  0  0
    1.3245    3.0092    2.8641 C   0  0  0  0  0
    2.2047    2.0596    3.4206 C   0  0  0  0  0
    1.6497    1.2137    4.3537 O   0  0  0  0  0
    2.4561    0.9300    5.4896 C   0  0  0  0  0
    0.0330    3.0063    3.3349 O   0  0  0  0  0
   -0.6401    4.2586    3.3203 C   0  0  0  0  0
    3.5522    4.6866    0.2548 C   0  0  0  0  0
    4.6356    5.7272    0.6559 C   0  0  0  0  0
    5.0798    6.5141   -0.5626 C   0  0  0  0  0
    4.6163    7.8262   -0.7890 C   0  0  0  0  0
    3.7733    8.5324    0.2418 C   0  0  0  0  0
    3.2311    7.6005    1.3302 C   0  0  0  0  0
    4.2275    6.6197    1.7610 N   0  0  0  0  0
    5.0146    8.5119   -1.9458 C   0  0  0  0  0
    5.8638    7.9127   -2.8708 C   0  0  0  0  0
    6.3304    6.6249   -2.6447 C   0  0  0  0  0
    5.9381    5.9310   -1.5037 C   0  0  0  0  0
    6.3951    4.6828   -1.3171 F   0  0  0  0  0
    7.1783    6.0654   -3.5647 O   0  0  0  0  0
    6.2509    8.5839   -3.9973 O   0  0  0  0  0
    4.5754    9.7627   -2.1513 F   0  0  0  0  0
    6.2299    0.5606    4.1388 H   0  0  0  0  0
    5.9805    2.2817    3.8186 H   0  0  0  0  0
    6.1528    1.1044    2.4594 H   0  0  0  0  0
    4.9658    2.7801    1.5474 H   0  0  0  0  0
    1.0829    4.5693    1.3871 H   0  0  0  0  0
    3.0569    0.0323    5.3159 H   0  0  0  0  0
    1.7843    0.7122    6.3260 H   0  0  0  0  0
    3.0850    1.7778    5.7835 H   0  0  0  0  0
   -1.5389    4.1611    3.9367 H   0  0  0  0  0
   -0.9611    4.5194    2.3075 H   0  0  0  0  0
   -0.0220    5.0523    3.7537 H   0  0  0  0  0
    2.6891    5.1919   -0.1984 H   0  0  0  0  0
    3.9383    4.0319   -0.5386 H   0  0  0  0  0
    5.5146    5.1865    1.0313 H   0  0  0  0  0
    4.3961    9.3049    0.7104 H   0  0  0  0  0
    2.9286    9.0318   -0.2478 H   0  0  0  0  0
    2.9290    8.2050    2.1931 H   0  0  0  0  0
    2.3228    7.0972    0.9803 H   0  0  0  0  0
    3.8460    6.0550    2.5205 H   0  0  0  0  0
    7.4214    5.1822   -3.2247 H   0  0  0  0  0
    6.8462    7.9720   -4.4737 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
TMQ, 5,8-Difluoro

>  <PubChem CID>
10339796

>  <Formula>
C19H21F2NO5

>  <Molecular Weight>
381.376000

>  <IUPAC Name>
5,8-difluoro-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CC2C3=C(CCN2)C(=C(C(=C3F)O)O)F

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CC2C3=C(CCN2)C(=C(C(=C3F)O)O)F

>  <InChI Std. ID>
InChI=1S/C19H21F2NO5/c1-25-12-7-9(8-13(26-2)19(12)27-3)6-11-14-10(4-5-22-11)15(20)17(23)18(24)16(14)21/h7-8,11,22-24H,4-6H2,1-3H3

>  <InChI Key>
JSUCHNUEMCJTOS-UHFFFAOYSA-N

