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PDBeChem : Molecule Descriptors
Molecule : RWO
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
OLOUVJHSJAVGMH-IBGZPJMESA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21 |
4 |
SMILES
|
CACTVS |
3.385 |
C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4 |
|