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PDBeChem : Molecule Descriptors
Molecule : RTD
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
QYIGFZOHYGYBLX-SSDOTTSWSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(S)c1ccccc1 |
4 |
SMILES
|
CACTVS |
3.370 |
OC(=O)[CH](S)c1ccccc1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C(C(=O)O)S |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
OC(=O)[C@H](S)c1ccccc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)[C@H](C(=O)O)S |
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