SMIRKS
[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:32]):[C:6]([H:33]):[C:7]([O:8][H:34]):[C:9]([H:35]):[C:10]:1[H:36])([H:37])[H:38])([C:11](=[O:12])[O:13][C:14]1:[C:15]([H:39]):[C:16]([H:40]):[C:17]([N+:18](=[O:19])[O-:20]):[C:21]([H:41]):[C:22]:1[H:42])[H:43])[H:44]>>[H]C1:C([H]):C([H]):C(C(=O)[N:1]([C@@:2]([C:3]([C:4]2:[C:5]([H:32]):[C:6]([H:33]):[C:7]([O:8][H:34]):[C:9]([H:35]):[C:10]:2[H:36])([H:37])[H:38])([C:11](=[O:12])[O:13][C:14]2:[C:15]([H:39]):[C:16]([H:40]):[C:17]([N+:18](=[O:19])[O-:20]):[C:21]([H:41]):[C:22]:2[H:42])[H:43])[H:44]):C([H]):C:1[H]
Derived Operators
EVODEX.1-F212 - Elemental Balance
| C | 7 |
| O | 1 |
| H | 4 |
EVODEX.1-M283 - Mass Difference
104.02622
EVODEX.1-E919 - Reaction Operator E
[#7:5](-[#6@:4])(-[H:21])-[H]>>[#7:5](-[#6@:4])(-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[H:21]
EVODEX.1-C291 - Reaction Operator C
[H]-[#7:6]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#7:6]):[#6](-[H]):[#6]:1-[H]
EVODEX.1-N330 - Reaction Operator N
[H]-[#7:6](-[#6@:5])-[H:22]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#7:6](-[#6@:5])-[H:22]):[#6](-[H]):[#6]:1-[H]
Source Full Reactions
EVODEX.1-R5770
[H][N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:32]):[C:6]([H:33]):[C:7]([O:8][H:34]):[C:9]([H:35]):[C:10]:1[H:36])([H:37])[H:38])([C:11](=[O:12])[O:13][C:14]1:[C:15]([H:39]):[C:16]([H:40]):[C:17]([N+:18](=[O:19])[O-:20]):[C:21]([H:41]):[C:22]:1[H:42])[H:43])[H:44].[O:23]=[C:24]([O:25][H:46])[C:26]1:[C:27]([H:47]):[C:28]([H:48]):[C:29]([H:49]):[C:30]([H:50]):[C:31]:1[H:51]>>[N:1]([C@@:2]([C:3]([C:4]1:[C:5]([H:32]):[C:6]([H:33]):[C:7]([O:8][H:34]):[C:9]([H:35]):[C:10]:1[H:36])([H:37])[H:38])([C:11](=[O:12])[O:13][C:14]1:[C:15]([H:39]):[C:16]([H:40]):[C:17]([N+:18](=[O:19])[O-:20]):[C:21]([H:41]):[C:22]:1[H:42])[H:43])([C:24](=[O:23])[C:26]1:[C:27]([H:47]):[C:28]([H:48]):[C:29]([H:49]):[C:30]([H:50]):[C:31]:1[H:51])[H:44].[H][O:25][H:46]