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PDBeChem : Molecule Descriptors
Molecule : JOT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H12N2O3/c15-10(6-8-4-2-1-3-5-8)13-9-7-11(16)14-12(9)17/h1-5,9H,6-7H2,(H,13,15)(H,14,16,17)/t9-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZTMDMWMWWGOUHX-VIFPVBQESA-N |
3 |
SMILES
|
CACTVS |
3.385 |
O=C1C[CH](NC(=O)Cc2ccccc2)C(=O)N1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CC(=O)NC2CC(=O)NC2=O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CC(=O)N[C@H]2CC(=O)NC2=O |
|