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PDBeChem : Molecule Descriptors
Molecule : FT6
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
YMEXGEAJNZRQEH-VIFPVBQESA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)Cc2c1ccc(F)cc1nc2 |
4 |
SMILES
|
CACTVS |
3.341 |
N[CH](Cc1c[nH]c2cc(F)ccc12)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1F)[nH]cc2CC(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1F)[nH]cc2C[C@@H](C(=O)O)N |
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