SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:30]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:75])[N:3]([H:42])[H:43])[H:74])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:44]):[C:16]([H:45]):[C:17]([H:46]):[C:18]([H:47]):[C:19]:1[H:48])([H:49])[H:50])([N:20]([C:21](=[O:22])[C:23]1:[C:24]([H:51]):[C:25]([H:52]):[C:26]([H:53]):[C:27]([H:54]):[C:28]:1[N:29]([H:55])[H:56])[H:57])[H:58])[H:59])[H:67])=[O:31])C([H])([H])C(=O)N([H])[H]>>[H]O[C:30]([C@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:75])[N:3]([H:42])[H:43])[H:74])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:44]):[C:16]([H:45]):[C:17]([H:46]):[C:18]([H:47]):[C:19]:1[H:48])([H:49])[H:50])([N:20]([C:21](=[O:22])[C:23]1:[C:24]([H:51]):[C:25]([H:52]):[C:26]([H:53]):[C:27]([H:54]):[C:28]:1[N:29]([H:55])[H:56])[H:57])[H:58])[H:59])[H:67])=[O:31]
Derived Operators
EVODEX.1-F177 - Elemental Balance
| O | -2 |
| C | -4 |
| N | -2 |
| H | -6 |
EVODEX.1-M121 - Mass Difference
-114.04298
EVODEX.1-E862 - Reaction Operator E
[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6:7](=[#8:8])-[#6:9])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6:7](=[#8:8])(-[#6:9])-[#8]-[H]
EVODEX.1-C551 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#8]-[#6:7]
EVODEX.1-N703 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](=[#8:8])-[#6:9])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#8]-[#6:7](=[#8:8])-[#6:9]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5729
[N:1](=[C:2]([N:3]([H:42])[H:43])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:44]):[C:16]([H:45]):[C:17]([H:46]):[C:18]([H:47]):[C:19]:1[H:48])([H:49])[H:50])([N:20]([C:21](=[O:22])[C:23]1:[C:24]([H:51]):[C:25]([H:52]):[C:26]([H:53]):[C:27]([H:54]):[C:28]:1[N:29]([H:55])[H:56])[H:57])[H:58])[H:59])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]([N:36]([H:60])[H:61])=[O:37])([H:62])[H:63])([C:38](=[O:39])[O:40][H:64])[H:65])[H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])[H:74])[H:75].[H][O:41][H:76]>>[H][N:32]([C@@:33]([C:34]([C:35]([N:36]([H:60])[H:61])=[O:37])([H:62])[H:63])([C:38](=[O:39])[O:40][H:64])[H:65])[H:66].[N:1](=[C:2]([N:3]([H:42])[H:43])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:44]):[C:16]([H:45]):[C:17]([H:46]):[C:18]([H:47]):[C:19]:1[H:48])([H:49])[H:50])([N:20]([C:21](=[O:22])[C:23]1:[C:24]([H:51]):[C:25]([H:52]):[C:26]([H:53]):[C:27]([H:54]):[C:28]:1[N:29]([H:55])[H:56])[H:57])[H:58])[H:59])([C:30](=[O:31])[O:41][H:76])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])[H:74])[H:75]