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PDBeChem : Molecule Descriptors
Molecule : J6J
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C33H29F2N5O4/c1-4-37-25-15-27-23(28(31(42)36-2)29(44-27)18-5-8-20(34)9-6-18)14-22(25)19-7-10-26(43-3)24(13-19)30(41)40-33(11-12-33)32-38-16-21(35)17-39-32/h5-10,13-17,37H,4,11-12H2,1-3H3,(H,36,42)(H,40,41) |
2 |
InChIKey
|
InChI |
1.03 |
BVKBIOLUEGUBHD-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1(ccc(F)cc1)c2oc6c(c2C(NC)=O)cc(c5ccc(c(C(=O)NC4(c3ncc(cn3)F)CC4)c5)OC)c(c6)NCC |
4 |
SMILES
|
CACTVS |
3.385 |
CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC |
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