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PDBeChem : Molecule Descriptors
Molecule : F2U
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H10F2N2O5/c1-2-5-3-15(10(19)14-8(5)18)9-11(12,13)7(17)6(4-16)20-9/h1,3,6-7,9,16-17H,4H2,(H,14,18,19)/t6-,7-,9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JFVJRPYRLUHQTG-ZXFLCMHBSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2(F)F)CO |
4 |
SMILES
|
CACTVS |
3.370 |
OC[CH]1O[CH](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[CH]1O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
OC[C@H]1O[C@@H](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[C@@H]1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C#CC1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F |
|