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PDBeChem : Molecule Descriptors
Molecule : Q9D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XMNMBBOQTUQLRM-KRWDZBQOSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-] |
4 |
SMILES
|
CACTVS |
3.385 |
CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(=O)C(Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)[C@H](Cc1cccc(c1)[N+]([O-])=O)NC(=O)OCc2ccccc2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(=O)[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc2ccccc2 |
|