SMIRKS
[H]C([H])([H])O[C:3](=[O:4])[C:5]([C@:6]([N:7]([C:8](=[O:9])[O:10][C:11]([C:12]1:[C:13]([H:38]):[C:14]([H:39]):[C:15]([H:40]):[C:16]([H:41]):[C:17]:1[H:42])([H:43])[H:44])[H:45])([C:18](=[O:19])[O:20][H:46])[H:47])([H:48])[H:49].[H][N:23]([C@@:22]([C:21]([H:67])([H:68])[H:69])([C:24](=[O:25])[N:26]([C@@:27]([C:28]([H:55])([H:56])[H:57])([C:29](=[O:30])[N:31]([O:32][H:58])[C@@:33]([C:34]([H:59])([H:60])[H:61])([C:35](=[O:36])[O:37][H:62])[H:63])[H:64])[H:65])[H:66])[H:53]>>[C:3](=[O:4])([C:5]([C@:6]([N:7]([C:8](=[O:9])[O:10][C:11]([C:12]1:[C:13]([H:38]):[C:14]([H:39]):[C:15]([H:40]):[C:16]([H:41]):[C:17]:1[H:42])([H:43])[H:44])[H:45])([C:18](=[O:19])[O:20][H:46])[H:47])([H:48])[H:49])[N:23]([C@@:22]([C:21]([H:67])([H:68])[H:69])([C:24](=[O:25])[N:26]([C@@:27]([C:28]([H:55])([H:56])[H:57])([C:29](=[O:30])[N:31]([O:32][H:58])[C@@:33]([C:34]([H:59])([H:60])[H:61])([C:35](=[O:36])[O:37][H:62])[H:63])[H:64])[H:65])[H:66])[H:53]
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-R5798
[C:1]([O:2][C:3](=[O:4])[C:5]([C@:6]([N:7]([C:8](=[O:9])[O:10][C:11]([C:12]1:[C:13]([H:38]):[C:14]([H:39]):[C:15]([H:40]):[C:16]([H:41]):[C:17]:1[H:42])([H:43])[H:44])[H:45])([C:18](=[O:19])[O:20][H:46])[H:47])([H:48])[H:49])([H:50])([H:51])[H:52].[H][N:23]([C@@:22]([C:21]([H:67])([H:68])[H:69])([C:24](=[O:25])[N:26]([C@@:27]([C:28]([H:55])([H:56])[H:57])([C:29](=[O:30])[N:31]([O:32][H:58])[C@@:33]([C:34]([H:59])([H:60])[H:61])([C:35](=[O:36])[O:37][H:62])[H:63])[H:64])[H:65])[H:66])[H:53]>>[C:3](=[O:4])([C:5]([C@:6]([N:7]([C:8](=[O:9])[O:10][C:11]([C:12]1:[C:13]([H:38]):[C:14]([H:39]):[C:15]([H:40]):[C:16]([H:41]):[C:17]:1[H:42])([H:43])[H:44])[H:45])([C:18](=[O:19])[O:20][H:46])[H:47])([H:48])[H:49])[N:23]([C@@:22]([C:21]([H:67])([H:68])[H:69])([C:24](=[O:25])[N:26]([C@@:27]([C:28]([H:55])([H:56])[H:57])([C:29](=[O:30])[N:31]([O:32][H:58])[C@@:33]([C:34]([H:59])([H:60])[H:61])([C:35](=[O:36])[O:37][H:62])[H:63])[H:64])[H:65])[H:66])[H:53].[H][O:2][C:1]([H:50])([H:51])[H:52]