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PDBeChem : Molecule Descriptors
Molecule : JC8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
OTLVFRDBKUDQLP-YWPYICTPSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
NC(=O)c1ccc(nc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ncc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4 |
|