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PDBeChem : Molecule Descriptors
Molecule : G1Y
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H19N3O/c24-20(16-7-2-1-3-8-16)21-13-15-6-4-9-17(12-15)18-14-23-11-5-10-19(23)22-18/h1-4,6-9,12,14H,5,10-11,13H2,(H,21,24) |
2 |
InChIKey
|
InChI |
1.03 |
OHOWMSISBAWFED-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(NCc1cccc(c1)c3cn2c(CCC2)n3)c4ccccc4 |
4 |
SMILES
|
CACTVS |
3.385 |
O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
O=C(NCc1cccc(c1)c2cn3CCCc3n2)c4ccccc4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)C(=O)NCc2cccc(c2)c3cn4c(n3)CCC4 |
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