SMIRKS
[C:1]([C@@:2]1([H:32])[O:3][C@:4]([O:5][C@@:6]2([H:33])[C:7]([H:34])=[C:8]([H:35])[C@@:9]([C:10]#[N:11])([O:12][C@:13]3([H:36])[O:14][C@@:15]([C:16]([O:17][H:37])([H:38])[H:39])([H:40])[C@:18]([O:19][H:41])([H:42])[C@@:20]([O:21][H:43])([H:44])[C@:22]3([O:23][H:45])[H:46])[C:24]2([H:47])[H:48])([H:49])[C@@:25]([O:26][H:50])([H:51])[C@:27]([O:28][H:52])([H:53])[C@@:29]1([O:30][H:54])[H:55])([H:56])([H:57])[H:58]>>[H]O[C@:9]1([C:10]#[N:11])[C:8]([H:35])=[C:7]([H:34])[C@@:6]([O:5][C@:4]2([H:49])[O:3][C@@:2]([C:1]([H:56])([H:57])[H:58])([H:32])[C@:29]([O:30][H:54])([H:55])[C@@:27]([O:28][H:52])([H:53])[C@:25]2([O:26][H:50])[H:51])([H:33])[C:24]1([H:47])[H:48].[H][O:12][C@:13]1([H:36])[O:14][C@@:15]([C:16]([O:17][H:37])([H:38])[H:39])([H:40])[C@:18]([O:19][H:41])([H:42])[C@@:20]([O:21][H:43])([H:44])[C@:22]1([O:23][H:45])[H:46]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-E386 - Reaction Operator E
[#6:1]-[#6:2](-[#8:3]-[#6:4])(-[#6:16])-[#6:19]>>[#6:1]-[#6@:2](-[#6:16])(-[#6:19])-[#8]-[H].[#8:3](-[#6:4])-[H]
EVODEX.1-C167 - Reaction Operator C
([#8:7]-[#6@:6].[#6@@:21]-[#6@@:24]-[#6@@:26])>>([H]-[#8]-[#6@@:6].[#6@:26]-[#6@:24]-[#6@:21]).[H]-[#8:7]
EVODEX.1-N1764 - Reaction Operator N
([#6:8]-[#6@@:9](-[#6:10])(-[#8:12]-[#6@:13])-[#6:24].[#8:26]-[#6@:25](-[#6@:4])(-[H:51])-[#6@:27](-[#8:28])(-[H:53])-[#6@@:29](-[#6@@:2])(-[#8:30])-[H:55])>>([H]-[#8]-[#6@:9](-[#6:10])(-[#6:8])-[#6:24].[#8:30]-[#6@@:29](-[#6@@:2])(-[H:55])-[#6@@:27](-[#8:28])(-[H:53])-[#6@:25](-[#6@:4])(-[#8:26])-[H:51]).[H]-[#8:12]-[#6@:13]
EVODEX.1-Em583 - Reaction Operator Em
[#6:6]-[#6:7](-[#6:8])(-[#8:9]-[#6:10])-[#6:32]>>[H]-[#8]-[#6:7](-[#6:6])(-[#6:8])-[#6:32].[H]-[#8:9]-[#6:10]
EVODEX.1-Nm523 - Reaction Operator Nm
[#6:6]-[#6:7](-[#6:8])(-[#8:9]-[#6:10])-[#6:32]>>[H]-[#8]-[#6:7](-[#6:6])(-[#6:8])-[#6:32].[H]-[#8:9]-[#6:10]
Source Full Reactions
EVODEX.1-R5173
[C:1]([C@@:2]1([H:32])[O:3][C@:4]([O:5][C@@:6]2([H:33])[C:7]([H:34])=[C:8]([H:35])[C@@:9]([C:10]#[N:11])([O:12][C@:13]3([H:36])[O:14][C@@:15]([C:16]([O:17][H:37])([H:38])[H:39])([H:40])[C@:18]([O:19][H:41])([H:42])[C@@:20]([O:21][H:43])([H:44])[C@:22]3([O:23][H:45])[H:46])[C:24]2([H:47])[H:48])([H:49])[C@@:25]([O:26][H:50])([H:51])[C@:27]([O:28][H:52])([H:53])[C@@:29]1([O:30][H:54])[H:55])([H:56])([H:57])[H:58].[H][O:31][H:59]>>[C:1]([C@@:2]1([H:32])[O:3][C@:4]([O:5][C@@:6]2([H:33])[C:7]([H:34])=[C:8]([H:35])[C@@:9]([C:10]#[N:11])([O:31][H:59])[C:24]2([H:47])[H:48])([H:49])[C@@:25]([O:26][H:50])([H:51])[C@:27]([O:28][H:52])([H:53])[C@@:29]1([O:30][H:54])[H:55])([H:56])([H:57])[H:58].[H][O:12][C@:13]1([H:36])[O:14][C@@:15]([C:16]([O:17][H:37])([H:38])[H:39])([H:40])[C@:18]([O:19][H:41])([H:42])[C@@:20]([O:21][H:43])([H:44])[C@:22]1([O:23][H:45])[H:46]