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PDBeChem : Molecule Descriptors
Molecule : VIB
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 |
2 |
InChIKey
|
InChI |
1.03 |
JZRWCGZRTZMZEH-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N |
4 |
SMILES
|
CACTVS |
3.341 |
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO |
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