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PDBeChem : Molecule Descriptors
Molecule : T24
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
KLLGGGQNRTVBSU-FQSPHKRJSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CCCCCCC/C=C\C=C\C(O)C\C=C/CC |
4 |
SMILES
|
CACTVS |
3.341 |
CCC=CC[CH](O)C=CC=CCCCCCCCC(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCC=CCC(C=CC=CCCCCCCCC(=O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC\C=C/C[C@H](O)/C=C/C=C\CCCCCCCC(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC\C=C/C[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O |
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