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PDBeChem : Molecule Descriptors
Molecule : G2A
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h22,24-25H,2-21H2,1H3 |
2 |
InChIKey
|
InChI |
1.03 |
KECCPKLXQUOWMI-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(OC(CO)CO)CCCCCCCCCCCCCCCCCCC |
4 |
SMILES
|
CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO |
|