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PDBeChem : Molecule Descriptors
Molecule : P7V
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H7BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14) |
2 |
InChIKey
|
InChI |
1.03 |
KHPRTOQUGAUDCM-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(c2coc(c1ccc(Br)cc1)n2)(NO)=O |
4 |
SMILES
|
CACTVS |
3.385 |
ONC(=O)c1coc(n1)c2ccc(Br)cc2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1c2nc(co2)C(=O)NO)Br |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
ONC(=O)c1coc(n1)c2ccc(Br)cc2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1c2nc(co2)C(=O)NO)Br |
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