Azocarmine g free acid

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Azocarmine g free acid Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=S(=O)(O)c1ccc(N=c2cc3n(-c4ccccc4)c4c(nc-3c3ccc(S(=O)(=O)O)cc23)C2OC2C=C4)cc1 N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=c1cc2n(-c3ccccc3)c3c(nc-2c2ccc(S(=O)(=O)O)cc12)C1OC1C=C3 Quinonation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C=c2c(nc3c([n+]2=C2C=CC(=O)C=C2)C=CC2OC32)-c2ccc(S(=O)(=O)O)cc21 gsh prediction

N=C1C=c2c(nc3c([n+]2=C2C=CC(=O)C=C2)C=CC2OC32)-c2ccc(S(=O)(=O)O)cc21 protein prediction

N=C1C=c2c(nc3c([n+]2=C2C=CC(=O)C=C2)C=CC2OC32)-c2ccc(S(=O)(=O)O)cc21 cyanide prediction

N=C1C=c2c(nc3c([n+]2=C2C=CC(=O)C=C2)C=CC2OC32)-c2ccc(S(=O)(=O)O)cc21 dna prediction

Generation 4

dna · 0.36

*C1C=C(O)C=CC1=[n+]1c2c(nc3c1=CC(=N)c1cc(S(=O)(=O)O)ccc1-3)C1OC1C=C2 |$DNA;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|