SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:4](=[O:5])[C@:6]1([H:44])[C:7]([H:45])([H:46])[C:8]([H:47])([H:48])[C:9]([H:49])([H:50])[N:10]1[C:11](=[O:12])[C:13]([N:14]([C:15](=[O:16])[C:17]([N:18]([C:19](=[O:20])[C@:21]1([H:51])[C:22]([H:52])([H:53])[C:23]([H:54])([H:55])[C:24]([H:56])([H:57])[N:25]1[C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[O:32][C:33]([C:34]1:[C:35]([H:58]):[C:36]([H:59]):[C:37]([H:60]):[C:38]([H:61]):[C:39]:1[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])[H:68])([H:69])[H:70])[H:71])([H:72])[H:73])C([H])([H])[H].[H][O:43][H:80]>>[C:4](=[O:5])([C@:6]1([H:44])[C:7]([H:45])([H:46])[C:8]([H:47])([H:48])[C:9]([H:49])([H:50])[N:10]1[C:11](=[O:12])[C:13]([N:14]([C:15](=[O:16])[C:17]([N:18]([C:19](=[O:20])[C@:21]1([H:51])[C:22]([H:52])([H:53])[C:23]([H:54])([H:55])[C:24]([H:56])([H:57])[N:25]1[C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[O:32][C:33]([C:34]1:[C:35]([H:58]):[C:36]([H:59]):[C:37]([H:60]):[C:38]([H:61]):[C:39]:1[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])[H:68])([H:69])[H:70])[H:71])([H:72])[H:73])[O:43][H:80]
Derived Operators
EVODEX.1-F263 - Elemental Balance
| O | -2 |
| C | -3 |
| N | -1 |
| H | -7 |
EVODEX.1-M49 - Mass Difference
-89.04771000000001
EVODEX.1-E996 - Reaction Operator E
[#6](-[#6@](-[#7](-[#6:4](=[#8:5])-[#6:6])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])(-[H])-[H].[#8:15](-[H:29])-[H]>>[#6:4](=[#8:5])(-[#6:6])-[#8:15]-[H:29]
EVODEX.1-C617 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:10])-[#6](-[H])(-[H])-[H].[H]-[#8:18]>>[#6:10]-[#8:18]
EVODEX.1-N772 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:10](-[#6@:5])=[#8:11])-[#6](-[H])(-[H])-[H].[H]-[#8:18]-[H:37]>>[#6:10](-[#6@:5])(=[#8:11])-[#8:18]-[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-R5704
[C:1]([C@:2]([N:3]([C:4](=[O:5])[C@:6]1([H:44])[C:7]([H:45])([H:46])[C:8]([H:47])([H:48])[C:9]([H:49])([H:50])[N:10]1[C:11](=[O:12])[C:13]([N:14]([C:15](=[O:16])[C:17]([N:18]([C:19](=[O:20])[C@:21]1([H:51])[C:22]([H:52])([H:53])[C:23]([H:54])([H:55])[C:24]([H:56])([H:57])[N:25]1[C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[O:32][C:33]([C:34]1:[C:35]([H:58]):[C:36]([H:59]):[C:37]([H:60]):[C:38]([H:61]):[C:39]:1[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])[H:68])([H:69])[H:70])[H:71])([H:72])[H:73])[H:74])([C:40](=[O:41])[O:42][H:75])[H:76])([H:77])([H:78])[H:79].[H][O:43][H:80]>>[C:4](=[O:5])([C@:6]1([H:44])[C:7]([H:45])([H:46])[C:8]([H:47])([H:48])[C:9]([H:49])([H:50])[N:10]1[C:11](=[O:12])[C:13]([N:14]([C:15](=[O:16])[C:17]([N:18]([C:19](=[O:20])[C@:21]1([H:51])[C:22]([H:52])([H:53])[C:23]([H:54])([H:55])[C:24]([H:56])([H:57])[N:25]1[C:26](=[O:27])[C:28]([N:29]([C:30](=[O:31])[O:32][C:33]([C:34]1:[C:35]([H:58]):[C:36]([H:59]):[C:37]([H:60]):[C:38]([H:61]):[C:39]:1[H:62])([H:63])[H:64])[H:65])([H:66])[H:67])[H:68])([H:69])[H:70])[H:71])([H:72])[H:73])[O:43][H:80].[H][N:3]([C@@:2]([C:1]([H:77])([H:78])[H:79])([C:40](=[O:41])[O:42][H:75])[H:76])[H:74]