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PDBeChem : Molecule Descriptors
Molecule : R4E
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17) |
2 |
InChIKey
|
InChI |
1.03 |
LHCBLZMUDUKRFG-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C1c2cccc(c2C=C(N1)CCCCC)N |
4 |
SMILES
|
CACTVS |
3.385 |
CCCCCC1=Cc2c(N)cccc2C(=O)N1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCCC1=Cc2c(cccc2N)C(=O)N1 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCC1=Cc2c(N)cccc2C(=O)N1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCCC1=Cc2c(cccc2N)C(=O)N1 |
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