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PDBeChem : Molecule Descriptors
Molecule : MF9
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
DSCJEDOCSCNYAI-ZETCQYMHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Clc1ccc(SC(C)CC(=O)O)cc1 |
4 |
SMILES
|
CACTVS |
3.385 |
C[CH](CC(O)=O)Sc1ccc(Cl)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(CC(=O)O)Sc1ccc(cc1)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](CC(O)=O)Sc1ccc(Cl)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@H](CC(=O)O)Sc1ccc(cc1)Cl |
|