SMIRKS
[H][N:1]([C@@:2]([C:3]([S:4][H:66])([H:67])[H:68])([C:5](=[O:6])[O:7][H:69])[H:70])[H:71].[H]O[C:10]([C@@:9]([N:8]([H:80])[H:81])([C@:13]([O:14][H:74])([C:15]([C:16](=[O:17])[O:18][H:75])([H:76])[H:77])[H:78])[H:79])=[O:11]>>[N:1]([C@@:2]([C:3]([S:4][H:66])([H:67])[H:68])([C:5](=[O:6])[O:7][H:69])[H:70])([C:10]([C@@:9]([N:8]([H:80])[H:81])([C@:13]([O:14][H:74])([C:15]([C:16](=[O:17])[O:18][H:75])([H:76])[H:77])[H:78])[H:79])=[O:11])[H:71]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E499 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:71])-[H].[#7:8]-[#6@:9](-[#6:10](=[#8:11])-[#8]-[H])(-[#6@:13])-[H:79]>>[#7:1](-[#6@@:2])(-[#6:10](-[#6@@:9](-[#7:8])(-[#6@:13])-[H:79])=[#8:11])-[H:71]
EVODEX.1-N8 - Reaction Operator N
[H]-[#7:1](-[#6:2])-[H:60].[H]-[#8]-[#6:16](-[#6@@:13])=[#8:17]>>[#7:1](-[#6:2])(-[#6:16](-[#6@@:13])=[#8:17])-[H:60]
EVODEX.1-Em33 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
EVODEX.1-Nm34 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43].[H]-[#7:47]-[#6:46]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46]
Source Full Reactions
EVODEX.1-R7680
[N:19]([C:20]1:[N:21]:[C:22]([H:50]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:51]):[N:28]:2[C@:29]1([H:52])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:53])[O:37][P:38](=[O:39])([O:40][H:54])[O:41][P:42](=[O:43])([O:44][H:55])[O:45][H:56])([H:57])[H:58])([H:59])[C@:46]([O:47][H:60])([H:61])[C@:48]1([O:49][H:62])[H:63])([H:64])[H:65].[H][N:1]([C@@:2]([C:3]([S:4][H:66])([H:67])[H:68])([C:5](=[O:6])[O:7][H:69])[H:70])[H:71].[N:8]([C@:9]([C:10](=[O:11])[O:12][H:73])([C@:13]([O:14][H:74])([C:15]([C:16](=[O:17])[O:18][H:75])([H:76])[H:77])[H:78])[H:79])([H:80])[H:81]>>[N:1]([C@@:2]([C:3]([S:4][H:66])([H:67])[H:68])([C:5](=[O:6])[O:7][H:69])[H:70])([C:10]([C@@:9]([N:8]([H:80])[H:81])([C@:13]([O:14][H:74])([C:15]([C:16](=[O:17])[O:18][H:75])([H:76])[H:77])[H:78])[H:79])=[O:11])[H:71].[O:12]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:59])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:50]):[N:21]:[C:20]([N:19]([H:64])[H:65]):[C:25]:3:[N:26]:[C:27]:2[H:51])([H:52])[C@@:48]([O:49][H:62])([H:63])[C@@:46]1([O:47][H:60])[H:61])([H:57])[H:58])(=[O:35])[O:36][H:53])(=[O:39])[O:40][H:54])[H:73].[H][O:41][P:42](=[O:43])([O:44][H:55])[O:45][H:56]