SMIRKS
[H][C:28]([N:27]([C:25]([C@@:17]([N:16]([C:14]([C:13]([N:12]([C:10]([C@@:2]([N:1]([H:70])[H:71])([C:3]([C:4]1:[C:5]([H:46]):[C:6]([H:47]):[C:7]([H:48]):[C:8]([H:49]):[C:9]:1[H:50])([H:51])[H:52])[H:69])=[O:11])[H:68])([H:66])[H:67])=[O:15])[H:65])([C:18]([C:19]1:[C:20]([H:53]):[C:21]([H:54]):[C:22]([H:55]):[C:23]([H:56]):[C:24]:1[H:57])([H:58])[H:59])[H:64])=[O:26])[H:63])([C:29](=[O:30])[O:31][H:60])[H:61].[H][O:41][C:40]1=[C:42]([O:43][H])[C:33](=[O:32])[O:34][C@@:35]1([C@@:36]([O:37][H:72])([C:38]([O:39][H:73])([H:74])[H:75])[H:76])[H:77].O=[O:44]>>[H][O:44][C@:28]([N:27]([C:25]([C@@:17]([N:16]([C:14]([C:13]([N:12]([C:10]([C@@:2]([N:1]([H:70])[H:71])([C:3]([C:4]1:[C:5]([H:46]):[C:6]([H:47]):[C:7]([H:48]):[C:8]([H:49]):[C:9]:1[H:50])([H:51])[H:52])[H:69])=[O:11])[H:68])([H:66])[H:67])=[O:15])[H:65])([C:18]([C:19]1:[C:20]([H:53]):[C:21]([H:54]):[C:22]([H:55]):[C:23]([H:56]):[C:24]:1[H:57])([H:58])[H:59])[H:64])=[O:26])[H:63])([C:29](=[O:30])[O:31][H:60])[H:61].[O:32]=[C:33]1[O:34][C@@:35]([C@@:36]([O:37][H:72])([C:38]([O:39][H:73])([H:74])[H:75])[H:76])([H:77])[C:40](=[O:41])[C:42]1=[O:43]
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-R543
[H][C:28]([N:27]([C:25]([C@@:17]([N:16]([C:14]([C:13]([N:12]([C:10]([C@@:2]([N:1]([H:70])[H:71])([C:3]([C:4]1:[C:5]([H:46]):[C:6]([H:47]):[C:7]([H:48]):[C:8]([H:49]):[C:9]:1[H:50])([H:51])[H:52])[H:69])=[O:11])[H:68])([H:66])[H:67])=[O:15])[H:65])([C:18]([C:19]1:[C:20]([H:53]):[C:21]([H:54]):[C:22]([H:55]):[C:23]([H:56]):[C:24]:1[H:57])([H:58])[H:59])[H:64])=[O:26])[H:63])([C:29](=[O:30])[O:31][H:60])[H:61].[H][O:41][C:40]1=[C:42]([O:43][H])[C:33](=[O:32])[O:34][C@@:35]1([C@@:36]([O:37][H:72])([C:38]([O:39][H:73])([H:74])[H:75])[H:76])[H:77].[O:44]=[O:45]>>[H][O:44][C@:28]([N:27]([C:25]([C@@:17]([N:16]([C:14]([C:13]([N:12]([C:10]([C@@:2]([N:1]([H:70])[H:71])([C:3]([C:4]1:[C:5]([H:46]):[C:6]([H:47]):[C:7]([H:48]):[C:8]([H:49]):[C:9]:1[H:50])([H:51])[H:52])[H:69])=[O:11])[H:68])([H:66])[H:67])=[O:15])[H:65])([C:18]([C:19]1:[C:20]([H:53]):[C:21]([H:54]):[C:22]([H:55]):[C:23]([H:56]):[C:24]:1[H:57])([H:58])[H:59])[H:64])=[O:26])[H:63])([C:29](=[O:30])[O:31][H:60])[H:61].[O:32]=[C:33]1[O:34][C@@:35]([C@@:36]([O:37][H:72])([C:38]([O:39][H:73])([H:74])[H:75])[H:76])([H:77])[C:40](=[O:41])[C:42]1=[O:43].[H][O:45][H]