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PDBeChem : Molecule Descriptors
Molecule : GGI
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C41H48N8O6S/c42-26-31-6-8-32(9-7-31)27-43-40(52)36-24-29-10-14-33(15-11-29)44-38(50)18-19-48-20-22-49(23-21-48)28-39(51)45-34-16-12-30(13-17-34)25-37(41(53)46-36)47-56(54,55)35-4-2-1-3-5-35/h1-17,36-37,47H,18-28,42H2,(H,43,52)(H,44,50)(H,45,51)(H,46,53)/t36-,37+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
SQSMWNRDSJSLTQ-PQQNNWGCSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
NCc1ccc(cc1)CNC(=O)C1NC(=O)C(NS(=O)(=O)c2ccccc2)Cc2ccc(NC(=O)CN3CCN(CCC(=O)Nc4ccc(C1)cc4)CC3)cc2 |
4 |
SMILES
|
CACTVS |
3.385 |
NCc1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC(=O)CN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 |
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