General Information of the Compound
| Compound ID |
CP0546856
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| Compound Name |
US9518064, Example 4
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| Structure |
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| Formula |
C29H21N3O4S2
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| Molecular Weight |
539.638
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3cc4ccccc4s3)cc(OC)cc2o1
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| InChI |
InChI=1S/C29H21N3O4S2/c1-33-20-12-23(21-14-25(36-24(21)13-20)22-15-32-28(30-22)38-29(31-32)34-2)35-16-17-6-5-8-18(10-17)27-11-19-7-3-4-9-26(19)37-27/h3-15H,16H2,1-2H3
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| InChIKey |
JVRCARCWVGDMLX-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound