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PDBeChem : Molecule Descriptors
Molecule : 91L
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21) |
2 |
InChIKey
|
InChI |
1.03 |
MQFPVUCMBCTZAD-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O |
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