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PDBeChem : Molecule Descriptors
Molecule : ESZ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ICCJJRSEGGYXMX-ZXXIGWHRSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O |
4 |
SMILES
|
CACTVS |
3.385 |
C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O |
|