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PDBeChem : Molecule Descriptors
Molecule : SM5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+ |
2 |
InChIKey
|
InChI |
1.03 |
KWEFZSZCLBHIEQ-YYADALCUSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
n4c(c1ccncc1)c(c3ccc2\C(=N\O)CCc2c3)cn4C5CCNCC5 |
4 |
SMILES
|
CACTVS |
3.341 |
ON=C1CCc2cc(ccc12)c3cn(nc3c4ccncc4)C5CCNCC5 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4ccncc4)C5CCNCC5 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O |
|