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PDBeChem : Molecule Descriptors
Molecule : IPZ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 |
2 |
InChIKey
|
InChI |
1.03 |
NTOPKICPEQUPPH-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O(c1nccnc1C(C)C)C |
4 |
SMILES
|
CACTVS |
3.341 |
COc1nccnc1C(C)C |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)c1c(nccn1)OC |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
COc1nccnc1C(C)C |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)c1c(nccn1)OC |
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