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PDBeChem : Molecule Descriptors
Molecule : 1HF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6- |
2 |
InChIKey
|
InChI |
1.03 |
DBUSJFAIUHYMER-SDQBBNPISA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(O)c4ccc3c(C(=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3)c4 |
4 |
SMILES
|
CACTVS |
3.370 |
O[S](=O)(=O)c1ccc2NC(=O)C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3=O)S(=O)(=O)O)S2 |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/S2 |
|