SMIRKS
[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:31]([C@:4]([C:2]([C:1]([H:75])([H:76])[H:77])([C:3]([H:43])([H:44])[H:45])[H:74])([N:5]([C:6](=[O:7])[C@:8]([C:9]([C:10](=[O:11])[O:12][H:46])([H:47])[H:48])([N:13]([C:14](=[O:15])[C@:16]([C:17]([C:18]([C:19]([N:20]([H:49])[H:50])=[O:21])([H:51])[H:52])([H:53])[H:54])([N:22]([C:23](=[O:24])[C@@:25]([N:26]([H:55])[H:56])([C:27]([C:28]([N:29]([H:57])[H:58])=[O:30])([H:59])[H:60])[H:61])[H:62])[H:63])[H:64])[H:65])[H:66])[H:73])=[O:32].[H][O:42][H:78]>>[C:1]([C:2]([C:3]([H:43])([H:44])[H:45])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([C:10](=[O:11])[O:12][H:46])([H:47])[H:48])([N:13]([C:14](=[O:15])[C@:16]([C:17]([C:18]([C:19]([N:20]([H:49])[H:50])=[O:21])([H:51])[H:52])([H:53])[H:54])([N:22]([C:23](=[O:24])[C@@:25]([N:26]([H:55])[H:56])([C:27]([C:28]([N:29]([H:57])[H:58])=[O:30])([H:59])[H:60])[H:61])[H:62])[H:63])[H:64])[H:65])[H:66])([C:31](=[O:32])[O:42][H:78])[H:73])[H:74])([H:75])([H:76])[H:77]
Derived Operators
EVODEX.1-F435 - Elemental Balance
| O | -4 |
| C | -4 |
| N | -1 |
| H | -7 |
EVODEX.1-M184 - Mass Difference
-133.03751
EVODEX.1-E1238 - Reaction Operator E
[#8]=[#6](-[#8]-[H])-[#6](-[#6@](-[#7](-[#6:8](=[#8:9])-[#6:10])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H].[#8:1](-[H:23])-[H]>>[#8:1](-[#6:8](=[#8:9])-[#6:10])-[H:23]
EVODEX.1-C568 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:8].[H]-[#8:1]>>[#8:1]-[#6:8]
EVODEX.1-N721 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:8](=[#8:9])-[#6:10].[H]-[#8:1]-[H:37]>>[#8:1](-[#6:8](=[#8:9])-[#6:10])-[H:37]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R6053
[C:1]([C:2]([C:3]([H:43])([H:44])[H:45])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([C:10](=[O:11])[O:12][H:46])([H:47])[H:48])([N:13]([C:14](=[O:15])[C@:16]([C:17]([C:18]([C:19]([N:20]([H:49])[H:50])=[O:21])([H:51])[H:52])([H:53])[H:54])([N:22]([C:23](=[O:24])[C@@:25]([N:26]([H:55])[H:56])([C:27]([C:28]([N:29]([H:57])[H:58])=[O:30])([H:59])[H:60])[H:61])[H:62])[H:63])[H:64])[H:65])[H:66])([C:31](=[O:32])[N:33]([C@@:34]([C:35]([C:36](=[O:37])[O:38][H:67])([H:68])[H:69])([C:39](=[O:40])[O:41][H:70])[H:71])[H:72])[H:73])[H:74])([H:75])([H:76])[H:77].[H][O:42][H:78]>>[C:1]([C:2]([C:3]([H:43])([H:44])[H:45])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([C:10](=[O:11])[O:12][H:46])([H:47])[H:48])([N:13]([C:14](=[O:15])[C@:16]([C:17]([C:18]([C:19]([N:20]([H:49])[H:50])=[O:21])([H:51])[H:52])([H:53])[H:54])([N:22]([C:23](=[O:24])[C@@:25]([N:26]([H:55])[H:56])([C:27]([C:28]([N:29]([H:57])[H:58])=[O:30])([H:59])[H:60])[H:61])[H:62])[H:63])[H:64])[H:65])[H:66])([C:31](=[O:32])[O:42][H:78])[H:73])[H:74])([H:75])([H:76])[H:77].[H][N:33]([C@@:34]([C:35]([C:36](=[O:37])[O:38][H:67])([H:68])[H:69])([C:39](=[O:40])[O:41][H:70])[H:71])[H:72]