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PDBeChem : Molecule Descriptors
Molecule : UC1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22) |
2 |
InChIKey
|
InChI |
1.03 |
YZHIXLCGPOTQNB-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl |
|