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PDBeChem : Molecule Descriptors
Molecule : EOG
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25) |
2 |
InChIKey
|
InChI |
1.03 |
GUTVZXOGCBCORY-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O |
4 |
SMILES
|
CACTVS |
3.385 |
CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl |
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