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PDBeChem : Molecule Descriptors
Molecule : 0WS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H7N3O2/c13-9(14)6-1-3-10-8(5-6)7-2-4-11-12-7/h1-5H,(H,11,12)(H,13,14) |
2 |
InChIKey
|
InChI |
1.03 |
NTNYOLXCVCDWFY-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)c2ccnc(c1nncc1)c2 |
4 |
SMILES
|
CACTVS |
3.370 |
OC(=O)c1ccnc(c1)c2cc[nH]n2 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c[nH]nc1c2cc(ccn2)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
OC(=O)c1ccnc(c1)c2cc[nH]n2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c[nH]nc1c2cc(ccn2)C(=O)O |
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