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PDBeChem : Molecule Descriptors
Molecule : LMY
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C32H35F3N8OS/c1-19-20(3-4-26-24(19)9-22(12-36)43(26)17-30-14-31(15-30,16-30)38-18-44)13-42-7-5-21(6-8-42)39-27-25-10-23(11-32(33,34)35)45-28(25)41-29(37-2)40-27/h3-4,9-10,18,21H,5-8,11,13-17H2,1-2H3,(H,38,44)(H2,37,39,40,41)/t30-,31+ |
2 |
InChIKey
|
InChI |
1.03 |
MBFYNGBMAACLAT-QRRGNZNSSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F |
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