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PDBeChem : Molecule Descriptors
Molecule : OEO
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C24H23N3OS/c1-26(2)21-7-9-22(10-8-21)27(16-18-11-12-29-17-18)24(28)13-20-15-25-14-19-5-3-4-6-23(19)20/h3-12,14-15,17H,13,16H2,1-2H3 |
2 |
InChIKey
|
InChI |
1.06 |
NWMNITATBGAXEW-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(Cc1cncc2ccccc21)N(Cc1ccsc1)c1ccc(cc1)N(C)C |
4 |
SMILES
|
CACTVS |
3.385 |
CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cc3cncc4ccccc34 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4 |
|