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PDBeChem : Molecule Descriptors
Molecule : 8ME
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
HWTVYWVFOWWESR-LBPRGKRZSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3 |
4 |
SMILES
|
CACTVS |
3.370 |
C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2 |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2 |
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