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PDBeChem : Molecule Descriptors
Molecule : BVO
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H13F2N3O3/c24-17-9-14(10-18(25)19(17)13-5-3-4-12(8-13)11-29)28-21-20(26-27-28)22(30)15-6-1-2-7-16(15)23(21)31/h1-10,29H,11H2 |
2 |
InChIKey
|
InChI |
1.03 |
INHJBTZMBKOVDA-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O |
|