
 CHEMBL48907

 60 63  0  0  0  0  0  0  0  0999 V2000
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   12.1026    3.8384    1.0510 N   0  0  0  0  0
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    6.9975    1.6227   -1.0168 C   0  0  0  0  0
    7.2177    0.8641   -0.0319 O   0  0  0  0  0
    6.3722    1.4078   -2.0920 O   0  0  0  0  0
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    7.1284    6.3550    0.3731 C   0  0  0  0  0
    5.8470    6.8269    0.6681 C   0  0  0  0  0
    5.5907    7.4488    1.8891 C   0  0  0  0  0
    6.5959    7.6154    2.8611 C   0  0  0  0  0
    7.8992    7.1783    2.5593 C   0  0  0  0  0
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    8.8735    7.3232    3.5144 O   0  0  0  0  0
   10.2267    7.1314    3.1221 C   0  0  0  0  0
    6.1532    8.1843    4.0304 O   0  0  0  0  0
    7.1030    8.7355    4.9244 C   0  0  0  0  0
    4.2917    7.8302    2.1251 O   0  0  0  0  0
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    6.0337    3.3624    1.5944 H   0  0  0  0  0
    2.9213    3.1637   -1.3825 H   0  0  0  0  0
    1.4702    1.9907    0.2003 H   0  0  0  0  0
    9.3298    3.8875    1.0709 H   0  0  0  0  0
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    6.9446    6.1436   -1.7473 H   0  0  0  0  0
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    3.6063    9.6135    2.8749 H   0  0  0  0  0
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M  CHG  1  24  -1
M  END

>  <Chemical Name>
CHEMBL48907

>  <PubChem CID>
91930981

>  <Formula>
C27H23N2O7S-

>  <Molecular Weight>
519.548000

>  <IUPAC Name>
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=O)C(=C(C2=CC3=NSN=C3C=C2)C(=O)[O-])CC4=CC(=C(C(=C4)OC)OC)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=O)/C(=C(/C2=CC3=NSN=C3C=C2)\C(=O)[O-])/CC4=CC(=C(C(=C4)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C27H24N2O7S/c1-33-18-8-5-16(6-9-18)25(30)19(11-15-12-22(34-2)26(36-4)23(13-15)35-3)24(27(31)32)17-7-10-20-21(14-17)29-37-28-20/h5-10,12-14H,11H2,1-4H3,(H,31,32)/p-1/b24-19-

>  <InChI Key>
FQABVYJPVNBEGC-CLCOLTQESA-M

