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PDBeChem : Molecule Descriptors
Molecule : P5G
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ROGUIJKVZZROIQ-HOTGVXAUSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1(ccc(O)c(c1)OC)CC2COCC2Cc3cc(c(cc3)O)OC |
4 |
SMILES
|
CACTVS |
3.385 |
COc1cc(C[CH]2COC[CH]2Cc3ccc(O)c(OC)c3)ccc1O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1cc(ccc1O)CC2COCC2Cc3ccc(c(c3)OC)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc(C[C@H]2COC[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1cc(ccc1O)C[C@H]2COC[C@@H]2Cc3ccc(c(c3)OC)O |
|