SMIRKS
[H][C:1]([C:2]1([C:3]([H:37])([H:38])[H:39])[S:4][C@:5]2([H:40])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C@@:13]([N:14]([H:41])[H:42])([C:15](=[O:16])[O:17][H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])([H:52])[C:18](=[O:19])[N:20]2[C@@:21]1([H])[C:22](=[O:23])[O:24][H:53])([H:55])[H:56].[H][O:34][C:32]([C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:58])([H:62])[H:63])([H:60])[H:61])=[O:31])=[O:33]>>[C:32](=[O:33])=[O:34].[C:1]1([H:55])([H:56])[C:2]([C:3]([H:37])([H:38])[H:39])=[C:21]([C:22](=[O:23])[O:24][H:53])[N:20]2[C@:5]([H:40])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C@@:13]([N:14]([H:41])[H:42])([C:15](=[O:16])[O:17][H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])([H:52])[C:18]2=[O:19].[H]O[C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:58])([H:62])[H:63])([H:60])[H:61])=[O:31]
Derived Operators
EVODEX.1-M29 - Mass Difference
13.97924
EVODEX.1-E430 - Reaction Operator E
[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[#6:20]=[#8:21])-[H])(-[H:48])(-[H:49])-[H].[#6:27]-[#6:28](=[#8:29])-[#6:30](=[#8:31])-[#8:32]-[H]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[#6:27]-[#6:28](=[#8:29])-[#8]-[H]
EVODEX.1-C955 - Reaction Operator C
[H]-[#6:1]-[#6:2](-[#16:4])-[#6@@:20]-[H].[H]-[#8:32]-[#6:30]-[#6:28]>>[#6:30]=[#8:32].[#6:1](-[#6:2]=[#6:20])-[#16:4].[H]-[#8]-[#6:28]
EVODEX.1-N1193 - Reaction Operator N
[H]-[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6@:5]-[#7:19]-[#6@@:20]-1(-[H])-[#6:21])(-[H:50])-[H:51].[H]-[#8:32]-[#6:30](-[#6:28](-[#6:27])=[#8:29])=[#8:31]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1(-[H:50])(-[H:51])-[#6:2](-[#6:3])=[#6:20](-[#6:21])-[#7:19]-[#6@:5]-[#16:4]-1.[H]-[#8]-[#6:28](-[#6:27])=[#8:29]
EVODEX.1-Em284 - Reaction Operator Em
[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:19]-[#6:20]-1(-[H])-[#6:21]=[#8:22].[H]-[#8:32]-[#6:30](-[#6:28](-[#6:27])=[#8:29])=[#8:31]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1-[#6:2](-[#6:3])=[#6:20](-[#6:21]=[#8:22])-[#7:19]-[#6:5]-[#16:4]-1.[H]-[#8]-[#6:28](-[#6:27])=[#8:29]
EVODEX.1-Cm202 - Reaction Operator Cm
[H]-[#6:1]-[#6:2](-[#16:4])-[#6:20]-[H].[H]-[#8:32]-[#6:30]-[#6:28]>>[#6:30]=[#8:32].[#6:1](-[#6:2]=[#6:20])-[#16:4].[#8]-[#6:28]
EVODEX.1-Nm282 - Reaction Operator Nm
[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:19]-[#6:20]-1(-[H])-[#6:21].[H]-[#8:32]-[#6:30](-[#6:28](-[#6:27])=[#8:29])=[#8:31]>>[#6:30](=[#8:31])=[#8:32].[#6:1]1-[#6:2](-[#6:3])=[#6:20](-[#6:21])-[#7:19]-[#6:5]-[#16:4]-1.[H]-[#8]-[#6:28](-[#6:27])=[#8:29]
Source Full Reactions
EVODEX.1-R575
[H][C:1]([C:2]1([C:3]([H:37])([H:38])[H:39])[S:4][C@:5]2([H:40])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C@@:13]([N:14]([H:41])[H:42])([C:15](=[O:16])[O:17][H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])([H:52])[C:18](=[O:19])[N:20]2[C@@:21]1([H])[C:22](=[O:23])[O:24][H:53])([H:55])[H:56].[H][O:34][C:32]([C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:58])([H:62])[H:63])([H:60])[H:61])=[O:31])=[O:33].[O:35]=[O:36]>>[C:32](=[O:33])=[O:34].[C:1]1([H:55])([H:56])[C:2]([C:3]([H:37])([H:38])[H:39])=[C:21]([C:22](=[O:23])[O:24][H:53])[N:20]2[C@:5]([H:40])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]([C:12]([C@@:13]([N:14]([H:41])[H:42])([C:15](=[O:16])[O:17][H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])([H:52])[C:18]2=[O:19].[H][O:35][C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:58])([H:62])[H:63])([H:60])[H:61])=[O:31].[H][O:36][H]