SMIRKS
[H][C:19]([N:18]([C:16]([C@:5]([C:4]([S:3][C:2]([C:1]([H:55])([H:56])[H:57])([H:53])[H:54])([H:51])[H:52])([N:6]([C:7](=[O:8])[C:9]([C:10]([C@:11]([N:12]([H:37])[H:38])([C:13](=[O:14])[O:15][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45])[H:50])=[O:17])[H:49])([C:20](=[O:21])[O:22][H:46])[H:47].[H][O:32][C:31]1=[C:33]([O:34][H])[C:24](=[O:23])[O:25][C@@:26]1([C@@:27]([O:28][H:58])([C:29]([O:30][H:59])([H:60])[H:61])[H:62])[H:63].O=[O:35]>>[H][O:35][C:19]([N:18]([C:16]([C@:5]([C:4]([S:3][C:2]([C:1]([H:55])([H:56])[H:57])([H:53])[H:54])([H:51])[H:52])([N:6]([C:7](=[O:8])[C:9]([C:10]([C@:11]([N:12]([H:37])[H:38])([C:13](=[O:14])[O:15][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45])[H:50])=[O:17])[H:49])([C:20](=[O:21])[O:22][H:46])[H:47].[O:23]=[C:24]1[O:25][C@@:26]([C@@:27]([O:28][H:58])([C:29]([O:30][H:59])([H:60])[H:61])[H:62])([H:63])[C:31](=[O:32])[C:33]1=[O:34]
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-R556
[H][C:19]([N:18]([C:16]([C@:5]([C:4]([S:3][C:2]([C:1]([H:55])([H:56])[H:57])([H:53])[H:54])([H:51])[H:52])([N:6]([C:7](=[O:8])[C:9]([C:10]([C@:11]([N:12]([H:37])[H:38])([C:13](=[O:14])[O:15][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45])[H:50])=[O:17])[H:49])([C:20](=[O:21])[O:22][H:46])[H:47].[H][O:32][C:31]1=[C:33]([O:34][H])[C:24](=[O:23])[O:25][C@@:26]1([C@@:27]([O:28][H:58])([C:29]([O:30][H:59])([H:60])[H:61])[H:62])[H:63].[O:35]=[O:36]>>[H][O:35][C:19]([N:18]([C:16]([C@:5]([C:4]([S:3][C:2]([C:1]([H:55])([H:56])[H:57])([H:53])[H:54])([H:51])[H:52])([N:6]([C:7](=[O:8])[C:9]([C:10]([C@:11]([N:12]([H:37])[H:38])([C:13](=[O:14])[O:15][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[H:45])[H:50])=[O:17])[H:49])([C:20](=[O:21])[O:22][H:46])[H:47].[O:23]=[C:24]1[O:25][C@@:26]([C@@:27]([O:28][H:58])([C:29]([O:30][H:59])([H:60])[H:61])[H:62])([H:63])[C:31](=[O:32])[C:33]1=[O:34].[H][O:36][H]