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:39])[N:12]([H:40])[H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([N:13]([C:14](=[O:15])[O:16][C:17]([C:18]1:[C:19]([H:49]):[C:20]([H:50]):[C:21]([H:51]):[C:22]([H:52]):[C:23]:1[H:53])([H:54])[H:55])[H:56])[H:57].[H][N:28]([C@:27]([C:25]([N:24]([H:72])[H:73])=[O:26])([C:29]([C:30]1:[C:31]([H:63]):[N:32]([H:64]):[C:33]2:[C:34]([H:65]):[C:35]([H:66]):[C:36]([H:67]):[C:37]([H:68]):[C:38]:1:2)([H:69])[H:70])[H:71])[H:61]>>[C:3](=[O:4])([C@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:39])[N:12]([H:40])[H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([N:13]([C:14](=[O:15])[O:16][C:17]([C:18]1:[C:19]([H:49]):[C:20]([H:50]):[C:21]([H:51]):[C:22]([H:52]):[C:23]:1[H:53])([H:54])[H:55])[H:56])[H:57])[N:28]([C@:27]([C:25]([N:24]([H:72])[H:73])=[O:26])([C:29]([C:30]1:[C:31]([H:63]):[N:32]([H:64]):[C:33]2:[C:34]([H:65]):[C:35]([H:66]):[C:36]([H:67]):[C:37]([H:68]):[C:38]:1:2)([H:69])[H:70])[H:71])[H:61]
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-R6028
[C:1]([O:2][C:3](=[O:4])[C@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:39])[N:12]([H:40])[H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([N:13]([C:14](=[O:15])[O:16][C:17]([C:18]1:[C:19]([H:49]):[C:20]([H:50]):[C:21]([H:51]):[C:22]([H:52]):[C:23]:1[H:53])([H:54])[H:55])[H:56])[H:57])([H:58])([H:59])[H:60].[H][N:28]([C@:27]([C:25]([N:24]([H:72])[H:73])=[O:26])([C:29]([C:30]1:[C:31]([H:63]):[N:32]([H:64]):[C:33]2:[C:34]([H:65]):[C:35]([H:66]):[C:36]([H:67]):[C:37]([H:68]):[C:38]:1:2)([H:69])[H:70])[H:71])[H:61]>>[C:3](=[O:4])([C@:5]([C:6]([C:7]([C:8]([N:9]([C:10](=[N:11][H:39])[N:12]([H:40])[H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([N:13]([C:14](=[O:15])[O:16][C:17]([C:18]1:[C:19]([H:49]):[C:20]([H:50]):[C:21]([H:51]):[C:22]([H:52]):[C:23]:1[H:53])([H:54])[H:55])[H:56])[H:57])[N:28]([C@:27]([C:25]([N:24]([H:72])[H:73])=[O:26])([C:29]([C:30]1:[C:31]([H:63]):[N:32]([H:64]):[C:33]2:[C:34]([H:65]):[C:35]([H:66]):[C:36]([H:67]):[C:37]([H:68]):[C:38]:1:2)([H:69])[H:70])[H:71])[H:61].[H][O:2][C:1]([H:58])([H:59])[H:60]