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#110 Tautomer case

ambit-3.0.3
open
Nikolay Kochev
tautomers (2)
5
2016-11-08
2016-11-08
Nina Jeliazkova
No

same tautomer expected for these SMILES, but different obtained

O=C1N[C@@H](CC=2C=3C(C=CC2)=CC=CC3)C(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCCCC(O)=O)CC4=CC=C(O)C=C4
and

C1(N[C@H](C(N[C@H](C(N[C@@H](CC2=CC=C(C=C2)O)CC(=O)N[C@H]1CCCNC(N)=N)=O)CC3=CC=CC=4C3=CC=CC4)=O)CCCCCC(=O)O)=O

Discussion

  • Nina Jeliazkova

    Nina Jeliazkova - 2016-11-08
    • labels: --> tautomers
     

  • Nina Jeliazkova

    Nina Jeliazkova - 2016-11-08
    • Description has changed:

    Diff:

    --- old
+++ new
@@ -1,4 +1,4 @@
-same tautomer expected for these SMILES, but obrtain  different
+same tautomer expected for these SMILES, but different obtained

 ````
  O=C1N[C@@H](CC=2C=3C(C=CC2)=CC=CC3)C(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCCCC(O)=O)CC4=CC=C(O)C=C4
     

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