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PDBeChem : Molecule Descriptors
Molecule : DLH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H18ClNO3/c20-15-7-5-14(6-8-15)13-18(22)21-11-9-19(10-12-21)23-16-3-1-2-4-17(16)24-19/h1-8H,9-13H2 |
2 |
InChIKey
|
InChI |
1.03 |
FYEGABNDKDAYPJ-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Clc1ccc(CC(=O)N2CCC3(CC2)Oc4ccccc4O3)cc1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)Cc4ccc(cc4)Cl |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Clc1ccc(CC(=O)N2CCC3(CC2)Oc4ccccc4O3)cc1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)Cc4ccc(cc4)Cl |
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