SMIRKS
[H]C([H])([H])O[C:3](=[O:4])[C@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:36])[N:12]([H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([N:13]([C:14](=[O:15])[O:16][C:17]([C:18]1:[C:19]([H:46]):[C:20]([H:47]):[C:21]([H:48]):[C:22]([H:49]):[C:23]:1[H:50])([H:51])[H:52])[H:53])[H:54].[H][N:28]([C@:27]([C:25]([N:24]([H:68])[H:69])=[O:26])([C:29]([C:30]1:[C:31]([H:60]):[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]:1[H:64])([H:65])[H:66])[H:67])[H:58]>>[C:3](=[O:4])([C@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:36])[N:12]([H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([N:13]([C:14](=[O:15])[O:16][C:17]([C:18]1:[C:19]([H:46]):[C:20]([H:47]):[C:21]([H:48]):[C:22]([H:49]):[C:23]:1[H:50])([H:51])[H:52])[H:53])[H:54])[N:28]([C@:27]([C:25]([N:24]([H:68])[H:69])=[O:26])([C:29]([C:30]1:[C:31]([H:60]):[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]:1[H:64])([H:65])[H:66])[H:67])[H:58]
Derived Operators
EVODEX.1-F406 - Elemental Balance
| O | -1 |
| C | -1 |
| H | -4 |
EVODEX.1-M158 - Mass Difference
-32.02622
EVODEX.1-E1212 - Reaction Operator E
[#6](-[#8]-[#6:3](=[#8:4])-[#6@:5])(-[H])(-[H])-[H].[#6:25]-[#6@:27](-[#7:28](-[H:62])-[H])(-[#6:29])-[H:74]>>[#6:3](=[#8:4])(-[#6@:5])-[#7:28](-[#6@@:27](-[#6:25])(-[#6:29])-[H:74])-[H:62]
EVODEX.1-N92 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#8]-[#6:3](=[#8:4])-[#6@:5].[H]-[#7:28](-[#6@:27])-[H:61]>>[#6:3](=[#8:4])(-[#6@:5])-[#7:28](-[#6@:27])-[H:61]
EVODEX.1-Em49 - Reaction Operator Em
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#7:23]-[#6:24]>>[#6:4](=[#8:5])(-[#6:6])-[#7:23]-[#6:24]
EVODEX.1-Nm58 - Reaction Operator Nm
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#7:23]-[#6:24]>>[#6:4](=[#8:5])(-[#6:6])-[#7:23]-[#6:24]
Source Full Reactions
EVODEX.1-R6027
[C:1]([O:2][C:3](=[O:4])[C@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:36])[N:12]([H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([N:13]([C:14](=[O:15])[O:16][C:17]([C:18]1:[C:19]([H:46]):[C:20]([H:47]):[C:21]([H:48]):[C:22]([H:49]):[C:23]:1[H:50])([H:51])[H:52])[H:53])[H:54])([H:55])([H:56])[H:57].[H][N:28]([C@:27]([C:25]([N:24]([H:68])[H:69])=[O:26])([C:29]([C:30]1:[C:31]([H:60]):[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]:1[H:64])([H:65])[H:66])[H:67])[H:58]>>[C:3](=[O:4])([C@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:36])[N:12]([H:37])[H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45])([N:13]([C:14](=[O:15])[O:16][C:17]([C:18]1:[C:19]([H:46]):[C:20]([H:47]):[C:21]([H:48]):[C:22]([H:49]):[C:23]:1[H:50])([H:51])[H:52])[H:53])[H:54])[N:28]([C@:27]([C:25]([N:24]([H:68])[H:69])=[O:26])([C:29]([C:30]1:[C:31]([H:60]):[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]:1[H:64])([H:65])[H:66])[H:67])[H:58].[H][O:2][C:1]([H:55])([H:56])[H:57]