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PDBeChem : Molecule Descriptors
Molecule : 0W1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H8N2O2S/c1-4-5-3-6(8(11)12)13-7(5)10(2)9-4/h3H,1-2H3,(H,11,12) |
2 |
InChIKey
|
InChI |
1.03 |
QRANSYHQSVJLHX-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)c1sc2c(c1)c(nn2C)C |
4 |
SMILES
|
CACTVS |
3.370 |
Cn1nc(C)c2cc(sc12)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c2cc(sc2n(n1)C)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
Cn1nc(C)c2cc(sc12)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c2cc(sc2n(n1)C)C(=O)O |
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