SMIRKS
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:53]):[C:23]([H:54]):[C:24]([N+:25](=[O:26])[O-:27]):[C:28]([H:55]):[C:29]:1[H:56])([H:57])[H:58])([N:30]([C:31](=[O:32])[O:33][C:34]([C:35]1:[C:36]([H:59]):[C:37]([H:60]):[C:38]([H:61]):[C:39]([H:62]):[C:40]:1[H:63])([H:64])[H:65])[H:66])[H:67])C([H])([H])C1:C([H]):N:C([H]):N:1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].[H][O:44][H:79]>>[C:17](=[O:18])([C@:19]([C:20]([C:21]1:[C:22]([H:53]):[C:23]([H:54]):[C:24]([N+:25](=[O:26])[O-:27]):[C:28]([H:55]):[C:29]:1[H:56])([H:57])[H:58])([N:30]([C:31](=[O:32])[O:33][C:34]([C:35]1:[C:36]([H:59]):[C:37]([H:60]):[C:38]([H:61]):[C:39]([H:62]):[C:40]:1[H:63])([H:64])[H:65])[H:66])[H:67])[O:44][H:79]
Derived Operators
EVODEX.1-F502 - Elemental Balance
| O | -3 |
| C | -12 |
| N | -4 |
| H | -20 |
EVODEX.1-M475 - Mass Difference
-268.1537
EVODEX.1-E1320 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])(-[H])-[H])(-[#7](-[#6:17](=[#8:18])-[#6@:19])-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:38](-[H:71])-[H]>>[#6:17](=[#8:18])(-[#6@:19])-[#8:38]-[H:71]
EVODEX.1-C1009 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:43]>>[#6:17]-[#8:43]
EVODEX.1-N1261 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](=[#8:18])-[#6@:19])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7]:[#6](-[H]):[#7]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:43]-[H:80]>>[#6:17](=[#8:18])(-[#6@:19])-[#8:43]-[H:80]
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-R5643
[C:1]([C:2]([C:3]([H:45])([H:46])[H:47])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]1:[C:12]([H:48]):[N:13]:[C:14]([H:49]):[N:15]:1[H:50])([H:51])[H:52])([N:16]([C:17](=[O:18])[C@:19]([C:20]([C:21]1:[C:22]([H:53]):[C:23]([H:54]):[C:24]([N+:25](=[O:26])[O-:27]):[C:28]([H:55]):[C:29]:1[H:56])([H:57])[H:58])([N:30]([C:31](=[O:32])[O:33][C:34]([C:35]1:[C:36]([H:59]):[C:37]([H:60]):[C:38]([H:61]):[C:39]([H:62]):[C:40]:1[H:63])([H:64])[H:65])[H:66])[H:67])[H:68])[H:69])[H:70])([C:41](=[O:42])[O:43][H:71])[H:72])([H:73])[H:74])[H:75])([H:76])([H:77])[H:78].[H][O:44][H:79]>>[C:17](=[O:18])([C@:19]([C:20]([C:21]1:[C:22]([H:53]):[C:23]([H:54]):[C:24]([N+:25](=[O:26])[O-:27]):[C:28]([H:55]):[C:29]:1[H:56])([H:57])[H:58])([N:30]([C:31](=[O:32])[O:33][C:34]([C:35]1:[C:36]([H:59]):[C:37]([H:60]):[C:38]([H:61]):[C:39]([H:62]):[C:40]:1[H:63])([H:64])[H:65])[H:66])[H:67])[O:44][H:79].[H][N:16]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:76])([H:77])[H:78])([C:3]([H:45])([H:46])[H:47])[H:75])([H:73])[H:74])([C:41](=[O:42])[O:43][H:71])[H:72])[H:70])=[O:8])([C:10]([C:11]1:[C:12]([H:48]):[N:13]:[C:14]([H:49]):[N:15]:1[H:50])([H:51])[H:52])[H:69])[H:68]