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PDBeChem : Molecule Descriptors
Molecule : 1FN
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32) |
2 |
InChIKey
|
InChI |
1.03 |
OBSFXHDOLBYWRJ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
Fc1ccc(cc1)N2C=CC=C(C2=O)C(=O)Nc5ccc(Oc3ccnc4c3ccn4)c(F)c5 |
4 |
SMILES
|
CACTVS |
3.341 |
Fc1ccc(cc1)N2C=CC=C(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)C2=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1N2C=CC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc[nH]5)F |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Fc1ccc(cc1)N2C=CC=C(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)C2=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1N2C=CC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc[nH]5)F |
|