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PDBeChem : Molecule Descriptors
Molecule : R0D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FORRKPPZDDUANL-LJQANCHMSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O |
4 |
SMILES
|
CACTVS |
3.385 |
Clc1ccc2N=CC3(CCN(CC3)C(=O)[CH]4COc5ccccc5O4)c2c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Clc1ccc2N=CC3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl |
|