|
PDBeChem : Molecule Descriptors
Molecule : CKC
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FADKJNSSIWTVAI-ZETCQYMHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(C)C(N)CCCCN |
4 |
SMILES
|
CACTVS |
3.385 |
CC(=O)[CH](N)CCCCN |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(=O)C(CCCCN)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)[C@@H](N)CCCCN |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(=O)[C@H](CCCCN)N |
|