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PDBeChem : Molecule Descriptors
Molecule : H68
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
KDFKJOFJHSVROC-INIZCTEOSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)O)OC |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)O)OC |
|