User 485e8f7960
02-02-2015 14:12:01
We are having a problem with some molecules which are generated as imines or imidic acid instead of amines.
This happens with all inputs in the local Java API but is reproducible with Chemicalize.org with the InChI string. Note: the InChI string is generated from the Smiles by chemicalize. Using the corrected one (having fixed hydrogens) the error dissapears but the displayed InChI string is trunctated to the previous one.
Smiles
[H]C(N(C(=O)C(N)CC1=CNC=N1)C1=CC=C(Br)C=C1C)C(=O)NCCCC(N)=O
http://www.chemicalize.org/structure/#!mol=%5BH%5DC%28N%28C%28%3DO%29C%28N%29CC1%3DCNC%3DN1%29C1%3DCC%3DC%28Br%29C%3DC1C%29C%28%3DO%29NCCCC%28N%29%3DO&source=calculate
InChI original
InChI=1/C19H25BrN6O3/c1-12-7-13(20)4-5-16(12)26(10-18(28)24-6-2-3-17(22)27)19(29)15(21)8-14-9-23-11-25-14/h4-5,7,9,11,15H,2-3,6,8,10,21H2,1H3,(H2,22,27)(H,23,25)(H,24,28)
http://www.chemicalize.org/structure/#!mol=InChI%3D1%2FC19H25BrN6O3%2Fc1-12-7-13%2820%294-5-16%2812%2926%2810-18%2828%2924-6-2-3-17%2822%2927%2919%2829%2915%2821%298-14-9-23-11-25-14%2Fh4-5%2C7%2C9%2C11%2C15H%2C2-3%2C6%2C8%2C10%2C21H2%2C1H3%2C%28H2%2C22%2C27%29%28H%2C23%2C25%29%28H%2C24%2C28%29&source=fp
InChI with fixed hydrogens
InChI=1/C19H25BrN6O3/c1-12-7-13(20)4-5-16(12)26(10-18(28)24-6-2-3-17(22)27)19(29)15(21)8-14-9-23-11-25-14/h4-5,7,9,11,15H,2-3,6,8,10,21H2,1H3,(H2,22,27)(H,23,25)(H,24,28)/f/h23-24H,22H2
http://www.chemicalize.org/structure/#!mol=InChI%3D1%2FC19H25BrN6O3%2Fc1-12-7-13%2820%294-5-16%2812%2926%2810-18%2828%2924-6-2-3-17%2822%2927%2919%2829%2915%2821%298-14-9-23-11-25-14%2Fh4-5%2C7%2C9%2C11%2C15H%2C2-3%2C6%2C8%2C10%2C21H2%2C1H3%2C%28H2%2C22%2C27%29%28H%2C23%2C25%29%28H%2C24%2C28%29%2Ff%2Fh23-24H%2C22H2&source=calculate
It happens when we, by example call to run() method in StereoIsomer plugin, of Tautomerization plugin, or Pka plugin.
Regards!