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PDBeChem : Molecule Descriptors
Molecule : QXV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GSYTVXOARWSQSV-SCSAIBSYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
NC(C(N)=O)CCSC |
4 |
SMILES
|
CACTVS |
3.385 |
CSCC[CH](N)C(N)=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CSCCC(C(=O)N)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CSCC[C@@H](N)C(N)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CSCC[C@H](C(=O)N)N |
|