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PDBeChem : Molecule Descriptors
Molecule : 4I9
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3 |
2 |
InChIKey
|
InChI |
1.03 |
IUYFODOLXCDVEV-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Cc1c(Cl)cncc1OC(=O)c1cccc2[NH]ccc12 |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3 |
|