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PDBeChem : Molecule Descriptors
Molecule : QKQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C22H21N5O2/c1-29-18-6-3-16(4-7-18)19-14-24-13-17-5-8-20(26-21(17)19)22(28)25-9-2-11-27-12-10-23-15-27/h3-8,10,12-15H,2,9,11H2,1H3,(H,25,28) |
2 |
InChIKey
|
InChI |
1.03 |
HZXZTAAZILWOMG-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)NCCCn4ccnc4 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)NCCCn4ccnc4 |
|