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PDBeChem : Molecule Descriptors
Molecule : QOR
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H22N4O5/c25-16-3-1-2-12-13(16)8-14(20(27)28)18(12)24-19(26)15-9-22-17(10-21-15)23-11-4-6-29-7-5-11/h1-3,9-11,14,18,25H,4-8H2,(H,22,23)(H,24,26)(H,27,28)/t14-,18+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
QXKJWZYTSHGWOC-KDOFPFPSSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1 |
4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc(NC4CCOCC4)cn3 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc2c(c(c1)O)CC(C2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc(NC4CCOCC4)cn3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O |
|