SMIRKS
[H]O[C:4]([C@@:2]([C:1]([H:48])([H:49])[H:50])([N:3]([H:44])[H:45])[H:47])=[O:5].[H][O:12][C:10]([C@@:8]([C:7]([H:54])([H:55])[H:56])([O:9][H:51])[H:53])=[O:11]>>[C:1]([C@@:2]([N:3]([H:44])[H:45])([C:4](=[O:5])[O:12][C:10]([C@@:8]([C:7]([H:54])([H:55])[H:56])([O:9][H:51])[H:53])=[O:11])[H:47])([H:48])([H:49])[H:50]
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-R7194
[C:1]([C@@:2]([N:3]([H:44])[H:45])([C:4](=[O:5])[O:6][H:46])[H:47])([H:48])([H:49])[H:50].[H][O:12][C:10]([C@@:8]([C:7]([H:54])([H:55])[H:56])([O:9][H:51])[H:53])=[O:11].[N:13]([C:14]1:[N:15]:[C:16]([H:57]):[N:17]:[C:18]2:[C:19]:1:[N:20]:[C:21]([H:58]):[N:22]:2[C@:23]1([H:59])[O:24][C@@:25]([C:26]([O:27][P:28](=[O:29])([O:30][H:60])[O:31][P:32](=[O:33])([O:34][H:61])[O:35][P:36](=[O:37])([O:38][H:62])[O:39][H:63])([H:64])[H:65])([H:66])[C@:40]([O:41][H:67])([H:68])[C@:42]1([O:43][H:69])[H:70])([H:71])[H:72]>>[C:1]([C@@:2]([N:3]([H:44])[H:45])([C:4](=[O:5])[O:12][C:10]([C@@:8]([C:7]([H:54])([H:55])[H:56])([O:9][H:51])[H:53])=[O:11])[H:47])([H:48])([H:49])[H:50].[H][O:35][P:36](=[O:37])([O:38][H:62])[O:39][H:63].[O:6]([P:32]([O:31][P:28]([O:27][C:26]([C@@:25]1([H:66])[O:24][C@:23]([N:22]2:[C:18]3:[N:17]:[C:16]([H:57]):[N:15]:[C:14]([N:13]([H:71])[H:72]):[C:19]:3:[N:20]:[C:21]:2[H:58])([H:59])[C@@:42]([O:43][H:69])([H:70])[C@@:40]1([O:41][H:67])[H:68])([H:64])[H:65])(=[O:29])[O:30][H:60])(=[O:33])[O:34][H:61])[H:46]