General Information of the Compound
| Compound ID |
CP0177375
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| Compound Name |
ROCHE screening, 70
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| Structure |
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| Formula |
C22H17N3OS
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| Molecular Weight |
371.465
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| Canonical SMILES |
O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S\C1=C/c1ccc2ncccc2c1
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| InChI |
InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/b20-12-/t17-,19+/m0/s1
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| InChIKey |
FITGAYHGSUWBQP-VBNMPBEYSA-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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Table of Molecular Bioactivities Related to the Compound