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PDBeChem : Molecule Descriptors
Molecule : M7D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FZFJUKOAGOAQFB-NRFANRHFSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O |
4 |
SMILES
|
CACTVS |
3.385 |
C[C]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N |
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