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PDBeChem : Molecule Descriptors
Molecule : VQB
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C8H11ClN4/c9-7-6(10)8(12-5-11-7)13-3-1-2-4-13/h5H,1-4,10H2 |
2 |
InChIKey
|
InChI |
1.06 |
HGBSHFZMWYKLPY-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Nc1c(ncnc1Cl)N1CCCC1 |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1c(Cl)ncnc1N2CCCC2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1nc(c(c(n1)Cl)N)N2CCCC2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1c(Cl)ncnc1N2CCCC2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1nc(c(c(n1)Cl)N)N2CCCC2 |
|