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PDBeChem : Molecule Descriptors
Molecule : K7D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20) |
2 |
InChIKey
|
InChI |
1.03 |
IYZQCKZKSCOMCY-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3 |
4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2cccc3c2NC=C(C3=O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2cccc3c2NC=C(C3=O)C(=O)O |
|