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PDBeChem : Molecule Descriptors
Molecule : C1K
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H23NO4/c14-6-8-9(11(16)12(17)10(8)15)13-7-4-2-1-3-5-7/h7-17H,1-6H2/t8-,9+,10+,11-,12-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ODXSPHZWZNYGJU-KNZXXDILSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OC2C(NC1CCCCC1)C(C(O)C2O)CO |
4 |
SMILES
|
CACTVS |
3.385 |
OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NC2CCCCC2 |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
C1CCC(CC1)NC2C(C(C(C2O)O)O)CO |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2CCCCC2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
C1CCC(CC1)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO |
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