SMIRKS
[H][C:20]([N:19]([C:17]([C@:6]([C:5]([S:4][C:3]([C:2]([C:1]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([H:52])[H:53])([N:7]([C:8](=[O:9])[C:10]([C:11]([C@:12]([N:13]([H:38])[H:39])([C:14](=[O:15])[O:16][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:46])[H:51])=[O:18])[H:50])([C:21](=[O:22])[O:23][H:47])[H:48].[H][O:33][C:32]1=[C:34]([O:35][H])[C:25](=[O:24])[O:26][C@@:27]1([C@@:28]([O:29][H:61])([C:30]([O:31][H:62])([H:63])[H:64])[H:65])[H:66].O=[O:36]>>[H][O:36][C:20]([N:19]([C:17]([C@:6]([C:5]([S:4][C:3]([C:2]([C:1]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([H:52])[H:53])([N:7]([C:8](=[O:9])[C:10]([C:11]([C@:12]([N:13]([H:38])[H:39])([C:14](=[O:15])[O:16][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:46])[H:51])=[O:18])[H:50])([C:21](=[O:22])[O:23][H:47])[H:48].[O:24]=[C:25]1[O:26][C@@:27]([C@@:28]([O:29][H:61])([C:30]([O:31][H:62])([H:63])[H:64])[H:65])([H:66])[C:32](=[O:33])[C:34]1=[O:35]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E502 - Reaction Operator E
[#7:8]-[#6:9](-[#6:10])(-[H:34])-[H].[#8:19]=[#6:20]-[#6:29](=[#6:27]-[#8:28]-[H])-[#8:30]-[H].[#8:31]=[#8]>>[#7:8]-[#6:9](-[#6:10])(-[#8:31]-[H])-[H:34].[#8:19]=[#6:20]-[#6:29](-[#6:27]=[#8:28])=[#8:30]
EVODEX.1-C220 - Reaction Operator C
[H]-[#6:20].([H]-[#8:33].[#8:35]-[H]).[#8]=[#8:36]>>[H]-[#8:36]-[#6:20].([#8:33].[#8:35])
EVODEX.1-N197 - Reaction Operator N
[H]-[#6:20](-[#7:19])(-[#6:21])-[H:48].[H]-[#8:33]-[#6:32]=[#6:34]-[#8:35]-[H].[#8]=[#8:36]>>[H]-[#8:36]-[#6:20](-[#7:19])(-[#6:21])-[H:48].[#6:32](=[#8:33])-[#6:34]=[#8:35]
EVODEX.1-Em279 - Reaction Operator Em
[H]-[#6:20](-[#7:19])-[#6:21].[H]-[#8:33]-[#6:32]=[#6:34](-[#8:35]-[H])-[#6:25]=[#8:24].[#8]=[#8:36]>>[H]-[#8:36]-[#6:20](-[#7:19])-[#6:21].[#8:24]=[#6:25]-[#6:34](-[#6:32]=[#8:33])=[#8:35]
EVODEX.1-Cm198 - Reaction Operator Cm
[H]-[#6:20].([H]-[#8:33].[#8:35]-[H]).[#8]=[#8:36]>>[H]-[#8:36]-[#6:20].([#8:33].[#8:35])
EVODEX.1-Nm277 - Reaction Operator Nm
[H]-[#6:20](-[#7:19])-[#6:21].[H]-[#8:33]-[#6:32]=[#6:34]-[#8:35]-[H].[#8]=[#8:36]>>[H]-[#8:36]-[#6:20](-[#7:19])-[#6:21].[#6:32](=[#8:33])-[#6:34]=[#8:35]
Source Full Reactions
EVODEX.1-R560
[H][C:20]([N:19]([C:17]([C@:6]([C:5]([S:4][C:3]([C:2]([C:1]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([H:52])[H:53])([N:7]([C:8](=[O:9])[C:10]([C:11]([C@:12]([N:13]([H:38])[H:39])([C:14](=[O:15])[O:16][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:46])[H:51])=[O:18])[H:50])([C:21](=[O:22])[O:23][H:47])[H:48].[H][O:33][C:32]1=[C:34]([O:35][H])[C:25](=[O:24])[O:26][C@@:27]1([C@@:28]([O:29][H:61])([C:30]([O:31][H:62])([H:63])[H:64])[H:65])[H:66].[O:36]=[O:37]>>[H][O:36][C:20]([N:19]([C:17]([C@:6]([C:5]([S:4][C:3]([C:2]([C:1]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([H:52])[H:53])([N:7]([C:8](=[O:9])[C:10]([C:11]([C@:12]([N:13]([H:38])[H:39])([C:14](=[O:15])[O:16][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[H:46])[H:51])=[O:18])[H:50])([C:21](=[O:22])[O:23][H:47])[H:48].[O:24]=[C:25]1[O:26][C@@:27]([C@@:28]([O:29][H:61])([C:30]([O:31][H:62])([H:63])[H:64])[H:65])([H:66])[C:32](=[O:33])[C:34]1=[O:35].[H][O:37][H]