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PDBeChem : Molecule Descriptors
Molecule : CCB
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2 |
2 |
InChIKey
|
InChI |
1.03 |
DWGVYBRKKSJLNS-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=CN(C1CCC1)C2CCCC2 |
4 |
SMILES
|
CACTVS |
3.341 |
O=CN(C1CCCC1)C2CCC2 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CCC(C1)N(C=O)C2CCC2 |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O=CN(C1CCCC1)C2CCC2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CCC(C1)N(C=O)C2CCC2 |
|