SMIRKS
[N:1](=[C:2]([N:3]([H:36])[H:37])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:38])[H:39])([C:10](=[O:11])[N:12]1[C:13]([H:40])([H:41])[C:14]([H:42])([H:43])[C:15]([H:44])([H:45])[C@:16]1([C:17](=[O:18])[N:19]([C:20]1:[C:21]([H:46]):[C:22]([H:47]):[C:23]2:[C:24]([C:25]([C:26]([N:27]([H:48])[H:49])=[O:28])([H:50])[H:51]):[C:29]([H:52]):[C:30](=[O:31]):[O:32]:[C:33]:2:[C:34]:1[H:53])[H:54])[H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])[H:63])[H:64]>>[H][N:12]1[C:13]([H:40])([H:41])[C:14]([H:42])([H:43])[C:15]([H:44])([H:45])[C@:16]1([C:17](=[O:18])[N:19]([C:20]1:[C:21]([H:46]):[C:22]([H:47]):[C:23]2:[C:24]([C:25]([C:26]([N:27]([H:48])[H:49])=[O:28])([H:50])[H:51]):[C:29]([H:52]):[C:30](=[O:31]):[O:32]:[C:33]:2:[C:34]:1[H:53])[H:54])[H:55].[H]O[C:10]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:64])[N:3]([H:36])[H:37])[H:63])([H:61])[H:62])([H:59])[H:60])([H:57])[H:58])([N:9]([H:38])[H:39])[H:56])=[O:11]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-E380 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#7:4](-[#6:5])-[#6@@:13]>>[#6:1]-[#6:2](=[#8:3])-[#8]-[H].[#7:4](-[#6:5])(-[#6@@:13])-[H]
EVODEX.1-N1384 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#7:9](-[#6:10])-[#6@:13]>>[H]-[#8]-[#6:7](-[#6@:5])=[#8:8].[H]-[#7:9](-[#6:10])-[#6@:13]
EVODEX.1-Em644 - Reaction Operator Em
[#6:9]-[#7:13](-[#6:12])-[#6:14](=[#8:15])-[#6:16]>>[H]-[#8]-[#6:14](=[#8:15])-[#6:16].[H]-[#7:13](-[#6:9])-[#6:12]
EVODEX.1-Nm579 - Reaction Operator Nm
[#6:9]-[#7:13](-[#6:12])-[#6:14](=[#8:15])-[#6:16]>>[H]-[#8]-[#6:14](=[#8:15])-[#6:16].[H]-[#7:13](-[#6:9])-[#6:12]
Source Full Reactions
EVODEX.1-R5563
[N:1](=[C:2]([N:3]([H:36])[H:37])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:38])[H:39])([C:10](=[O:11])[N:12]1[C:13]([H:40])([H:41])[C:14]([H:42])([H:43])[C:15]([H:44])([H:45])[C@:16]1([C:17](=[O:18])[N:19]([C:20]1:[C:21]([H:46]):[C:22]([H:47]):[C:23]2:[C:24]([C:25]([C:26]([N:27]([H:48])[H:49])=[O:28])([H:50])[H:51]):[C:29]([H:52]):[C:30](=[O:31]):[O:32]:[C:33]:2:[C:34]:1[H:53])[H:54])[H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])[H:63])[H:64].[H][O:35][H:65]>>[H][N:12]1[C:13]([H:40])([H:41])[C:14]([H:42])([H:43])[C:15]([H:44])([H:45])[C@:16]1([C:17](=[O:18])[N:19]([C:20]1:[C:21]([H:46]):[C:22]([H:47]):[C:23]2:[C:24]([C:25]([C:26]([N:27]([H:48])[H:49])=[O:28])([H:50])[H:51]):[C:29]([H:52]):[C:30](=[O:31]):[O:32]:[C:33]:2:[C:34]:1[H:53])[H:54])[H:55].[N:1](=[C:2]([N:3]([H:36])[H:37])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([H:38])[H:39])([C:10](=[O:11])[O:35][H:65])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])[H:63])[H:64]