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PDBeChem : Molecule Descriptors
Molecule : CHU
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) |
2 |
InChIKey
|
InChI |
1.03 |
LMMJFBMMJUMSJS-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)cc(Oc3ncccn3)cc4)C |
4 |
SMILES
|
CACTVS |
3.385 |
CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC |
|