SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:6](=[O:7])[C@:8]([C:9]([C:10]([C:11]([N:12]([C:13](=[N:14][H:42])[N:15]([H:43])[H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:52]):[C:23]([H:53]):[C:24]([H:54]):[C:25]([H:55]):[C:26]:1[H:56])([H:57])[H:58])([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:59]):[C:32]([H:60]):[C:33]([H:61]):[C:34]([H:62]):[C:35]:1[N:36]([H:63])[H:64])[H:65])[H:66])[H:67])[H:68])C([H])(O[H])C([H])([H])[H].[H][O:40][H:76]>>[C:6](=[O:7])([C@:8]([C:9]([C:10]([C:11]([N:12]([C:13](=[N:14][H:42])[N:15]([H:43])[H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:52]):[C:23]([H:53]):[C:24]([H:54]):[C:25]([H:55]):[C:26]:1[H:56])([H:57])[H:58])([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:59]):[C:32]([H:60]):[C:33]([H:61]):[C:34]([H:62]):[C:35]:1[N:36]([H:63])[H:64])[H:65])[H:66])[H:67])[H:68])[O:40][H:76]
Derived Operators
EVODEX.1-F352 - Elemental Balance
| C | -4 |
| O | -3 |
| N | -1 |
| H | -9 |
EVODEX.1-M356 - Mass Difference
-119.05827
EVODEX.1-E1143 - Reaction Operator E
[#6](-[#6@@](-[#8]-[H])(-[#6@](-[#7](-[#6:6](=[#8:7])-[#6:8])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:13](-[H:24])-[H]>>[#6:6](=[#8:7])(-[#6:8])-[#8:13]-[H:24]
EVODEX.1-C570 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:2])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:12]>>[#6:2]-[#8:12]
EVODEX.1-N724 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:2](-[#6:1])=[#8:3])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:12]-[H:24]>>[#6:1]-[#6:2](=[#8:3])-[#8:12]-[H:24]
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-R5733
[C:1]([C:2]([O:3][H:41])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([C:10]([C:11]([N:12]([C:13](=[N:14][H:42])[N:15]([H:43])[H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:52]):[C:23]([H:53]):[C:24]([H:54]):[C:25]([H:55]):[C:26]:1[H:56])([H:57])[H:58])([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:59]):[C:32]([H:60]):[C:33]([H:61]):[C:34]([H:62]):[C:35]:1[N:36]([H:63])[H:64])[H:65])[H:66])[H:67])[H:68])[H:69])([C:37](=[O:38])[O:39][H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[H][O:40][H:76]>>[C:6](=[O:7])([C@:8]([C:9]([C:10]([C:11]([N:12]([C:13](=[N:14][H:42])[N:15]([H:43])[H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:52]):[C:23]([H:53]):[C:24]([H:54]):[C:25]([H:55]):[C:26]:1[H:56])([H:57])[H:58])([N:27]([C:28](=[O:29])[C:30]1:[C:31]([H:59]):[C:32]([H:60]):[C:33]([H:61]):[C:34]([H:62]):[C:35]:1[N:36]([H:63])[H:64])[H:65])[H:66])[H:67])[H:68])[O:40][H:76].[H][N:5]([C@@:4]([C:2]([C:1]([H:73])([H:74])[H:75])([O:3][H:41])[H:72])([C:37](=[O:38])[O:39][H:70])[H:71])[H:69]