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PDBeChem : Molecule Descriptors
Molecule : 04X
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H18N2O3/c14-11(15)10-2-1-9(7-12-10)8-13-3-5-16-6-4-13/h1,10,12H,2-8H2,(H,14,15)/t10-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
IIQVKGCHPWVHMA-JTQLQIEISA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C1NCC(=CC1)CN2CCOCC2 |
4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)[CH]1CC=C(CN1)CN2CCOCC2 |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
C1COCCN1CC2=CCC(NC2)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)[C@@H]1CC=C(CN1)CN2CCOCC2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
C1COCCN1CC2=CC[C@H](NC2)C(=O)O |
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