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PDBeChem : Molecule Descriptors
Molecule : LQF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2 |
2 |
InChIKey
|
InChI |
1.03 |
QBTUKQKTXYTWPD-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2 |
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