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PDBeChem : Molecule Descriptors
Molecule : JJA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34) |
2 |
InChIKey
|
InChI |
1.03 |
QEJZUENJDZMHGE-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(c1ccccc1)NC(=O)c2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4 |
4 |
SMILES
|
CACTVS |
3.385 |
CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4 |
|