SMIRKS
[H]N([H])[C@@:2]([H])([C:3]([C:4]1:[C:5]([H:33]):[C:6]([I:7]):[C:8]([O:9][C:10]2:[C:11]([H:34]):[C:12]([H:35]):[C:13]([O:14][H:36]):[C:15]([I:16]):[C:17]:2[H:37]):[C:18]([I:19]):[C:20]:1[H:38])([H:39])[H:40])[C:21](=[O:22])[O:23][H:41].[H]OC(=O)C(C([H])([H])C(=O)O[H])=[O:29]>>[C:2]([C:3]([C:4]1:[C:5]([H:33]):[C:6]([I:7]):[C:8]([O:9][C:10]2:[C:11]([H:34]):[C:12]([H:35]):[C:13]([O:14][H:36]):[C:15]([I:16]):[C:17]:2[H:37]):[C:18]([I:19]):[C:20]:1[H:38])([H:39])[H:40])([C:21](=[O:22])[O:23][H:41])=[O:29]
Derived Operators
EVODEX.1-F435 - Elemental Balance
| O | -4 |
| C | -4 |
| N | -1 |
| H | -7 |
EVODEX.1-M184 - Mass Difference
-133.03751
EVODEX.1-E1239 - Reaction Operator E
[#7](-[#6@@:2](-[#6:3])(-[#6:14]=[#8:15])-[H])(-[H])-[H].[#8]=[#6](-[#8]-[H])-[#6](-[#6](=[#8:22])-[#6](=[#8])-[#8]-[H])(-[H])-[H]>>[#6:2](-[#6:3])(-[#6:14]=[#8:15])=[#8:22]
EVODEX.1-C423 - Reaction Operator C
[H]-[#7](-[H])-[#6@@:5]-[H].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15]>>[#6:5]=[#8:15]
EVODEX.1-N504 - Reaction Operator N
[H]-[#7](-[H])-[#6@@:5](-[H])(-[#6:4])-[#6:7].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15]>>[#6:4]-[#6:5](-[#6:7])=[#8:15]
EVODEX.1-Em14 - Reaction Operator Em
[#6](=[#8])-[#6](-[#6])=[#8:6].[H]-[#7](-[H])-[#6:11](-[H])(-[#6:12])-[#6:21]=[#8:22]>>[#8:6]=[#6:11](-[#6:12])-[#6:21]=[#8:22]
EVODEX.1-Nm12 - Reaction Operator Nm
[H]-[#7](-[H])-[#6:39](-[H])(-[#6:5])-[#6:37].[#6]-[#6](-[#6])=[#8:47]>>[#6:5]-[#6:39](-[#6:37])=[#8:47]
Source Full Reactions
EVODEX.1-R3621
[H][C@:2]([N:1]([H:43])[H:44])([C:3]([C:4]1:[C:5]([H:33]):[C:6]([I:7]):[C:8]([O:9][C:10]2:[C:11]([H:34]):[C:12]([H:35]):[C:13]([O:14][H:36]):[C:15]([I:16]):[C:17]:2[H:37]):[C:18]([I:19]):[C:20]:1[H:38])([H:39])[H:40])[C:21](=[O:22])[O:23][H:41].[O:24]=[C:25]([O:26][H:45])[C:27]([C:28](=[O:29])[C:30](=[O:31])[O:32][H:46])([H:47])[H:48]>>[C:2]([C:3]([C:4]1:[C:5]([H:33]):[C:6]([I:7]):[C:8]([O:9][C:10]2:[C:11]([H:34]):[C:12]([H:35]):[C:13]([O:14][H:36]):[C:15]([I:16]):[C:17]:2[H:37]):[C:18]([I:19]):[C:20]:1[H:38])([H:39])[H:40])([C:21](=[O:22])[O:23][H:41])=[O:29].[H][C:28]([N:1]([H:43])[H:44])([C:27]([C:25](=[O:24])[O:26][H:45])([H:47])[H:48])[C:30](=[O:31])[O:32][H:46]