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PDBeChem : Molecule Descriptors
Molecule : BS1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21- |
2 |
InChIKey
|
InChI |
1.03 |
BADPXOSJBUEVTR-WKCHPHFGSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O(C3c1ccccc1CCc2ccccc23)C5CC4[N+](C)(C(CC4)C5)C |
4 |
SMILES
|
CACTVS |
3.352 |
C[N+]1(C)[CH]2CC[CH]1CC(C2)O[CH]3c4ccccc4CCc5ccccc35 |
5 |
SMILES
|
OpenEye OEToolkits |
1.6.1 |
C[N+]1(C2CCC1CC(C2)OC3c4ccccc4CCc5c3cccc5)C |
6 |
Canonical SMILES
|
CACTVS |
3.352 |
C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
C[N+]1([C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc5c3cccc5)C |
|