|
PDBeChem : Molecule Descriptors
Molecule : 772
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15) |
2 |
InChIKey
|
InChI |
1.03 |
NQLPTOOPFMPCHQ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)Oc1cccc2ccc(C#N)nc12 |
4 |
SMILES
|
CACTVS |
3.341 |
O[P](O)(=O)Oc1cccc2ccc(nc12)C#N |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O[P](O)(=O)Oc1cccc2ccc(nc12)C#N |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N |
|