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PDBeChem : Molecule Descriptors
Molecule : WID
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C20H19FN6O2/c21-17-9-14(18-5-7-24-25-18)10-23-20(17)29-16-3-1-13(2-4-16)19-6-8-27(26-19)11-15(22)12-28/h1-10,15,28H,11-12,22H2,(H,24,25)/t15-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
NQHGXSVGARINPB-HNNXBMFYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@H](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F |
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