General Information of the Compound
| Compound ID |
CP0097841
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| Compound Name |
US9227977, Compound (I)
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| Structure |
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| Formula |
C36H31F4N7O5
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| Molecular Weight |
717.68
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| Canonical SMILES |
COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc34)n(Cc3ccccc3C(F)(F)F)c(=O)c12
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| InChI |
InChI=1S/C36H31F4N7O5/c1-50-12-13-52-15-14-51-11-5-8-22-7-4-10-28-30(22)35(49)46(19-23-6-2-3-9-27(23)36(38,39)40)29(44-28)20-47-34-31(33(41)42-21-43-34)32(45-47)24-16-25(37)18-26(48)17-24/h2-4,6-7,9-10,16-18,21,48H,11-15,19-20H2,1H3,(H2,41,42,43)
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| InChIKey |
JTACVHJPXOKMTI-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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