SMIRKS
[H][C:22]([N:21]([C:19]([C@:4]([C:2]([C:1]([H:59])([H:60])[H:61])([C:3]([H:40])([H:41])[H:42])[H:58])([N:5]([C:6](=[O:7])[C@:8]([N:9]([H:43])[H:44])([C:10]([C:11]1:[C:12]([H:45]):[C:13]([H:46]):[C:14]([O:15][H:47]):[C:16]([I:17]):[C:18]:1[H:48])([H:49])[H:50])[H:51])[H:52])[H:57])=[O:20])[H:56])([C:23](=[O:24])[O:25][H:53])[H:54].[H][O:35][C:34]1=[C:36]([O:37][H])[C:27](=[O:26])[O:28][C@@:29]1([C@@:30]([O:31][H:62])([C:32]([O:33][H:63])([H:64])[H:65])[H:66])[H:67].O=[O:38]>>[H][O:38][C:22]([N:21]([C:19]([C@:4]([C:2]([C:1]([H:59])([H:60])[H:61])([C:3]([H:40])([H:41])[H:42])[H:58])([N:5]([C:6](=[O:7])[C@:8]([N:9]([H:43])[H:44])([C:10]([C:11]1:[C:12]([H:45]):[C:13]([H:46]):[C:14]([O:15][H:47]):[C:16]([I:17]):[C:18]:1[H:48])([H:49])[H:50])[H:51])[H:52])[H:57])=[O:20])[H:56])([C:23](=[O:24])[O:25][H:53])[H:54].[O:26]=[C:27]1[O:28][C@@:29]([C@@:30]([O:31][H:62])([C:32]([O:33][H:63])([H:64])[H:65])[H:66])([H:67])[C:34](=[O:35])[C:36]1=[O:37]
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-R544
[H][C:22]([N:21]([C:19]([C@:4]([C:2]([C:1]([H:59])([H:60])[H:61])([C:3]([H:40])([H:41])[H:42])[H:58])([N:5]([C:6](=[O:7])[C@:8]([N:9]([H:43])[H:44])([C:10]([C:11]1:[C:12]([H:45]):[C:13]([H:46]):[C:14]([O:15][H:47]):[C:16]([I:17]):[C:18]:1[H:48])([H:49])[H:50])[H:51])[H:52])[H:57])=[O:20])[H:56])([C:23](=[O:24])[O:25][H:53])[H:54].[H][O:35][C:34]1=[C:36]([O:37][H])[C:27](=[O:26])[O:28][C@@:29]1([C@@:30]([O:31][H:62])([C:32]([O:33][H:63])([H:64])[H:65])[H:66])[H:67].[O:38]=[O:39]>>[H][O:38][C:22]([N:21]([C:19]([C@:4]([C:2]([C:1]([H:59])([H:60])[H:61])([C:3]([H:40])([H:41])[H:42])[H:58])([N:5]([C:6](=[O:7])[C@:8]([N:9]([H:43])[H:44])([C:10]([C:11]1:[C:12]([H:45]):[C:13]([H:46]):[C:14]([O:15][H:47]):[C:16]([I:17]):[C:18]:1[H:48])([H:49])[H:50])[H:51])[H:52])[H:57])=[O:20])[H:56])([C:23](=[O:24])[O:25][H:53])[H:54].[O:26]=[C:27]1[O:28][C@@:29]([C@@:30]([O:31][H:62])([C:32]([O:33][H:63])([H:64])[H:65])[H:66])([H:67])[C:34](=[O:35])[C:36]1=[O:37].[H][O:39][H]