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PDBeChem : Molecule Descriptors
Molecule : IAW
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C9H7N3OS/c1-13-6-2-3-7-8(4-6)14-9-11-10-5-12(7)9/h2-5H,1H3 |
2 |
InChIKey
|
InChI |
1.06 |
VBZWNZIFSFRMTM-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COc1ccc2n3cnnc3sc2c1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1ccc2c(c1)sc3n2cnn3 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc2n3cnnc3sc2c1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1ccc2c(c1)sc3n2cnn3 |
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