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PDBeChem : Molecule Descriptors
Molecule : PXF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C16H11FN2O6/c1-4-3-6(17)7(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3H,18H2,1-2H3,(H,21,22)(H,23,24) |
2 |
InChIKey
|
InChI |
1.06 |
ICZZEXATIFONSA-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C1(C=O)=C(N)C(=O)C(=C2Oc3c(cc(F)c(C=O)c3N=C12)C)C |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O)F |
|