
 CHEMBL172042

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.6610   -0.7067   -0.4499 C   0  0  0  0  0
    3.7396   -0.0322   -1.0843 O   0  0  0  0  0
    3.8968    1.3084   -0.8226 C   0  0  0  0  0
    3.0135    2.0605   -0.0432 C   0  0  0  0  0
    3.2611    3.4110    0.2222 C   0  0  0  0  0
    4.3663    4.0294   -0.3744 C   0  0  0  0  0
    5.2490    3.3042   -1.1899 C   0  0  0  0  0
    5.0328    1.9260   -1.3892 C   0  0  0  0  0
    5.8016    1.1002   -2.1782 O   0  0  0  0  0
    7.1941    1.3688   -2.2505 C   0  0  0  0  0
    6.3358    3.8858   -1.7899 O   0  0  0  0  0
    6.2330    5.2695   -2.1062 C   0  0  0  0  0
    2.3121    4.1168    1.0023 N   0  0  0  0  0
    2.6099    5.2076    1.7950 C   0  0  0  0  0
    1.8448    6.2505    1.6573 N   0  0  0  0  0
    2.0946    7.3927    2.5500 C   0  0  0  0  0
    3.5822    7.6569    2.7530 C   0  0  0  0  0
    4.2422    6.3984    3.2362 C   0  0  0  0  0
    5.3441    6.4263    4.0987 C   0  0  0  0  0
    5.9075    5.2274    4.5167 C   0  0  0  0  0
    5.4004    4.0108    4.0671 C   0  0  0  0  0
    4.3067    3.9661    3.2159 C   0  0  0  0  0
    3.7426    5.1668    2.7776 C   0  0  0  0  0
    6.0005    2.8405    4.4344 O   0  0  0  0  0
    6.9449    5.2607    5.4014 O   0  0  0  0  0
    2.7435   -0.6495    0.6407 H   0  0  0  0  0
    2.7148   -1.7627   -0.7312 H   0  0  0  0  0
    1.6978   -0.3193   -0.7960 H   0  0  0  0  0
    2.1319    1.6110    0.4017 H   0  0  0  0  0
    4.5279    5.0868   -0.1926 H   0  0  0  0  0
    7.6948    0.4388   -2.5363 H   0  0  0  0  0
    7.6109    1.6823   -1.2874 H   0  0  0  0  0
    7.4024    2.0994   -3.0382 H   0  0  0  0  0
    7.0558    5.5159   -2.7836 H   0  0  0  0  0
    6.3492    5.8844   -1.2087 H   0  0  0  0  0
    5.2944    5.4950   -2.6234 H   0  0  0  0  0
    1.5060    4.3448    0.4221 H   0  0  0  0  0
    1.6279    8.2820    2.1125 H   0  0  0  0  0
    1.5929    7.2097    3.5088 H   0  0  0  0  0
    4.0510    7.9645    1.8107 H   0  0  0  0  0
    3.7101    8.4664    3.4802 H   0  0  0  0  0
    5.7487    7.3680    4.4595 H   0  0  0  0  0
    3.9200    3.0059    2.8914 H   0  0  0  0  0
    6.9489    2.9546    4.2356 H   0  0  0  0  0
    6.9000    4.4247    5.9023 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 30  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 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL172042

>  <PubChem CID>
135528684

>  <Formula>
C18H20N2O5

>  <Molecular Weight>
344.367000

>  <IUPAC Name>
1-(3,4,5-trimethoxyanilino)-3,4-dihydroisoquinoline-6,7-diol

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)NC2=NCCC3=CC(=C(C=C32)O)O

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)NC2=NCCC3=CC(=C(C=C32)O)O

>  <InChI Std. ID>
InChI=1S/C18H20N2O5/c1-23-15-7-11(8-16(24-2)17(15)25-3)20-18-12-9-14(22)13(21)6-10(12)4-5-19-18/h6-9,21-22H,4-5H2,1-3H3,(H,19,20)

>  <InChI Key>
APHBGWNPNNHZML-UHFFFAOYSA-N

