SMIRKS
[H][O:7][C:5]([C@@:3]([C:2]([C:1]([H:51])([H:52])[H:53])([H:49])[H:50])([N:4]([H:45])[H:46])[H:48])=[O:6].[H]O[C:11]([C@@:9]([C:8]([H:58])([H:59])[H:60])([N:10]([H:54])[H:55])[H:57])=[O:12]>>[C:1]([C:2]([C@@:3]([N:4]([H:45])[H:46])([C:5](=[O:6])[O:7][C:11]([C@@:9]([C:8]([H:58])([H:59])[H:60])([N:10]([H:54])[H:55])[H:57])=[O:12])[H:48])([H:49])[H:50])([H:51])([H:52])[H:53]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E490 - Reaction Operator E
[#6:5]-[#8:7]-[H].[#6:11](-[#6@@:9])(=[#8:12])-[#8]-[H]>>[#6:5]-[#8:7]-[#6:11](-[#6@@:9])=[#8:12]
EVODEX.1-N640 - Reaction Operator N
[H]-[#8:7]-[#6:5].[H]-[#8]-[#6:11](-[#6@@:9])=[#8:12]>>[#6:5]-[#8:7]-[#6:11](-[#6@@:9])=[#8:12]
EVODEX.1-Em606 - Reaction Operator Em
[H]-[#8:7]-[#6:5].[H]-[#8]-[#6:11](-[#6:9])=[#8:12]>>[#6:5]-[#8:7]-[#6:11](-[#6:9])=[#8:12]
EVODEX.1-Nm541 - Reaction Operator Nm
[H]-[#8:7]-[#6:5].[H]-[#8]-[#6:11](-[#6:9])=[#8:12]>>[#6:5]-[#8:7]-[#6:11](-[#6:9])=[#8:12]
Source Full Reactions
EVODEX.1-R7722
[H][O:7][C:5]([C@@:3]([C:2]([C:1]([H:51])([H:52])[H:53])([H:49])[H:50])([N:4]([H:45])[H:46])[H:48])=[O:6].[C:8]([C@@:9]([N:10]([H:54])[H:55])([C:11](=[O:12])[O:13][H:56])[H:57])([H:58])([H:59])[H:60].[N:14]([C:15]1:[N:16]:[C:17]([H:61]):[N:18]:[C:19]2:[C:20]:1:[N:21]:[C:22]([H:62]):[N:23]:2[C@:24]1([H:63])[O:25][C@@:26]([C:27]([O:28][P:29](=[O:30])([O:31][H:64])[O:32][P:33](=[O:34])([O:35][H:65])[O:36][P:37](=[O:38])([O:39][H:66])[O:40][H:67])([H:68])[H:69])([H:70])[C@:41]([O:42][H:71])([H:72])[C@:43]1([O:44][H:73])[H:74])([H:75])[H:76]>>[C:1]([C:2]([C@@:3]([N:4]([H:45])[H:46])([C:5](=[O:6])[O:7][C:11]([C@@:9]([C:8]([H:58])([H:59])[H:60])([N:10]([H:54])[H:55])[H:57])=[O:12])[H:48])([H:49])[H:50])([H:51])([H:52])[H:53].[O:13]([P:33]([O:32][P:29]([O:28][C:27]([C@@:26]1([H:70])[O:25][C@:24]([N:23]2:[C:19]3:[N:18]:[C:17]([H:61]):[N:16]:[C:15]([N:14]([H:75])[H:76]):[C:20]:3:[N:21]:[C:22]:2[H:62])([H:63])[C@@:43]([O:44][H:73])([H:74])[C@@:41]1([O:42][H:71])[H:72])([H:68])[H:69])(=[O:30])[O:31][H:64])(=[O:34])[O:35][H:65])[H:56].[H][O:36][P:37](=[O:38])([O:39][H:66])[O:40][H:67]