
 CHEMBL3742398

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2793   -1.1888    0.4286 C   0  0  0  0  0
    5.9620   -0.2572   -0.4012 O   0  0  0  0  0
    5.7454    1.0706   -0.1394 C   0  0  0  0  0
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    6.8322    3.2422   -0.1418 C   0  0  0  0  0
    6.8823    1.8643   -0.3387 C   0  0  0  0  0
    5.5331    5.2598    0.4209 N   0  0  0  0  0
    5.5925    6.0344   -0.7537 C   0  0  0  0  0
    5.4906    5.4923   -1.8532 O   0  0  0  0  0
    5.7045    7.4304   -0.6572 N   0  0  0  0  0
    5.5867    8.1487    0.5791 C   0  0  0  0  0
    5.3370    9.5322    0.6141 C   0  0  0  0  0
    5.1871   10.2326    1.8208 C   0  0  0  0  0
    5.2767    9.5672    3.0339 C   0  0  0  0  0
    5.5237    8.2017    3.0361 C   0  0  0  0  0
    5.6800    7.5167    1.8177 C   0  0  0  0  0
    6.0458    5.8108    1.8970 S   0  0  0  0  0
    5.1855    5.2450    2.9178 O   0  0  0  0  0
    7.4868    5.6975    1.9840 O   0  0  0  0  0
    5.9055    8.1455   -1.9329 C   0  0  0  0  0
    7.3607    8.3863   -2.2487 C   0  0  0  0  0
    8.0077    9.5645   -1.8804 C   0  0  0  0  0
    9.3624    9.7690   -2.1389 C   0  0  0  0  0
   10.1120    8.7838   -2.7789 C   0  0  0  0  0
    9.4802    7.6157   -3.1918 C   0  0  0  0  0
    8.1227    7.4313   -2.9251 C   0  0  0  0  0
    7.5499    6.3035   -3.3630 F   0  0  0  0  0
   11.4306    9.0865   -2.9707 O   0  0  0  0  0
   12.2951    7.9853   -3.2327 C   0  0  0  0  0
    7.3239   10.5484   -1.2820 F   0  0  0  0  0
    3.4267    0.8562    0.3465 O   0  0  0  0  0
    2.2567    1.4199    0.9282 C   0  0  0  0  0
    4.4107   -1.5895   -0.1043 H   0  0  0  0  0
    4.9901   -0.7817    1.4033 H   0  0  0  0  0
    5.9657   -2.0205    0.6214 H   0  0  0  0  0
    3.5709    3.5618    0.7139 H   0  0  0  0  0
    7.7264    3.8396   -0.2982 H   0  0  0  0  0
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    5.2233   10.1280   -0.2852 H   0  0  0  0  0
    4.9937   11.3037    1.8018 H   0  0  0  0  0
    5.1594   10.1079    3.9698 H   0  0  0  0  0
    5.6061    7.6713    3.9832 H   0  0  0  0  0
    5.3389    9.0796   -1.9644 H   0  0  0  0  0
    5.4656    7.5712   -2.7580 H   0  0  0  0  0
    9.8300   10.6997   -1.8300 H   0  0  0  0  0
    9.9996    6.8330   -3.7329 H   0  0  0  0  0
   13.3242    8.3563   -3.2114 H   0  0  0  0  0
   12.1116    7.5688   -4.2282 H   0  0  0  0  0
   12.2011    7.2150   -2.4593 H   0  0  0  0  0
    1.5183    0.6202    1.0373 H   0  0  0  0  0
    1.8227    2.1849    0.2762 H   0  0  0  0  0
    2.4628    1.8203    1.9268 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3742398

>  <PubChem CID>
72721987

>  <Formula>
C23H20F2N2O6S

>  <Molecular Weight>
490.478000

>  <IUPAC Name>
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1$l^{6},2,4-benzothiadiazin-3-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N2C(=O)N(C3=CC=CC=C3S2(=O)=O)CC4=C(C=C(C=C4F)OC)F)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N2C(=O)N(C3=CC=CC=C3S2(=O)=O)CC4=C(C=C(C=C4F)OC)F)OC

>  <InChI Std. ID>
InChI=1S/C23H20F2N2O6S/c1-31-15-11-17(24)16(18(25)12-15)13-26-19-6-4-5-7-22(19)34(29,30)27(23(26)28)14-8-9-20(32-2)21(10-14)33-3/h4-12H,13H2,1-3H3

>  <InChI Key>
AESOLJVLORXMKZ-UHFFFAOYSA-N

