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PDBeChem : Molecule Descriptors
Molecule : AXU
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H17N5O2/c1-11-8-9-15-14(10-11)12(2)19(28-15)18-16-17(21(27)24-23-20(16)22)25-26(18)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23)(H,24,27) |
2 |
InChIKey
|
InChI |
1.03 |
PTWNXRVSEAJTJH-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C |
|