SMIRKS
[C:1]([C:2]1:[C:3]([H:45]):[N:4]([C@@:5]2([H:46])[C:6]([H:47])([H:48])[C@@:7]([O:8][H:49])([H:50])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:51])[O:15][P:16](=[O:17])([O:18][H:52])[O:19][C@@:20]3([H:53])[O:21][C@@:22]([C:23]([H:54])([H:55])[H:56])([H:57])[C:24]([H:58])([H:59])[C:25](=[O:26])[C@:27]3([O:28][H:60])[H:61])([H:62])[H:63])([H:64])[O:29]2):[C:30](=[O:31]):[N:32]([H:65]):[C:33]:1=[O:34])([H:66])([H:67])[H:68]>>[H]N([H])[C@@:25]1([H])[C:24]([H:58])([H:59])[C@:22]([C:23]([H:54])([H:55])[H:56])([H:57])[O:21][C@@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:64])[C@:7]([O:8][H:49])([H:50])[C:6]([H:47])([H:48])[C@@:5]([N:4]3:[C:3]([H:45]):[C:2]([C:1]([H:66])([H:67])[H:68]):[C:33](=[O:34]):[N:32]([H:65]):[C:30]:3=[O:31])([H:46])[O:29]2)([H:62])[H:63])(=[O:13])[O:14][H:51])(=[O:17])[O:18][H:52])([H:53])[C@@:27]1([O:28][H:60])[H:61].[H]OC(=O)C(C([H])([H])C([H])([H])C(=O)O[H])=[O:26]
Derived Operators
EVODEX.1-F179 - Elemental Balance
| O | 4 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M35 - Mass Difference
147.05317
EVODEX.1-E868 - Reaction Operator E
[#6:6](-[#6@:5])(=[#8:7])-[#6@@:8]>>[#7](-[#6@@:6](-[#6@:5])(-[H])-[#6@@:8])(-[H])-[H].[#8:7]=[#6](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[#6](=[#8])-[#8]-[H]
EVODEX.1-C1282 - Reaction Operator C
([#6:25](=[#8:26])-[#6@:27].[#6@@:7].[#6@@:22])>>([H]-[#7](-[H])-[#6@@:25](-[H])-[#6@@:27].[#6@:22].[#6@:7]).[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:26]
EVODEX.1-N1598 - Reaction Operator N
([#6:6]-[#6@@:7](-[#8:8])(-[H:50])-[#6@:9].[#8:21]1-[#6@@:20]-[#6@@:27](-[#6:25](-[#6:24]-[#6@:22]-1(-[#6:23])-[H:57])=[#8:26])(-[#8:28])-[H:61])>>([H]-[#7](-[H])-[#6@@:25]1(-[H])-[#6:24]-[#6@:22](-[#6:23])(-[H:57])-[#8:21]-[#6@@:20]-[#6@@:27]-1(-[#8:28])-[H:61].[#8:8]-[#6@@:7](-[#6@:9])(-[H:50])-[#6:6]).[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:26]
EVODEX.1-Em149 - Reaction Operator Em
[#6:30]-[#6:32](=[#8:33])-[#6:34]>>[H]-[#7](-[H])-[#6:32](-[H])(-[#6:30])-[#6:34].[#6](=[#8])-[#6](-[#6])=[#8:33]
EVODEX.1-Nm14 - Reaction Operator Nm
[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6]-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11])-[#6:15]
Source Full Reactions
EVODEX.1-R3517
[C:1]([C:2]1:[C:3]([H:45]):[N:4]([C@@:5]2([H:46])[C:6]([H:47])([H:48])[C@@:7]([O:8][H:49])([H:50])[C@:9]([C:10]([O:11][P:12](=[O:13])([O:14][H:51])[O:15][P:16](=[O:17])([O:18][H:52])[O:19][C@@:20]3([H:53])[O:21][C@@:22]([C:23]([H:54])([H:55])[H:56])([H:57])[C:24]([H:58])([H:59])[C:25](=[O:26])[C@:27]3([O:28][H:60])[H:61])([H:62])[H:63])([H:64])[O:29]2):[C:30](=[O:31]):[N:32]([H:65]):[C:33]:1=[O:34])([H:66])([H:67])[H:68].[H][C@:36]([N:35]([H:76])[H:77])([C:37]([C:38]([C:39](=[O:40])[O:41][H:69])([H:70])[H:71])([H:72])[H:73])[C:42](=[O:43])[O:44][H:74]>>[H][C@:25]1([N:35]([H:76])[H:77])[C:24]([H:58])([H:59])[C@:22]([C:23]([H:54])([H:55])[H:56])([H:57])[O:21][C@@:20]([O:19][P:16]([O:15][P:12]([O:11][C:10]([C@:9]2([H:64])[C@:7]([O:8][H:49])([H:50])[C:6]([H:47])([H:48])[C@@:5]([N:4]3:[C:3]([H:45]):[C:2]([C:1]([H:66])([H:67])[H:68]):[C:33](=[O:34]):[N:32]([H:65]):[C:30]:3=[O:31])([H:46])[O:29]2)([H:62])[H:63])(=[O:13])[O:14][H:51])(=[O:17])[O:18][H:52])([H:53])[C@@:27]1([O:28][H:60])[H:61].[O:26]=[C:36]([C:37]([C:38]([C:39](=[O:40])[O:41][H:69])([H:70])[H:71])([H:72])[H:73])[C:42](=[O:43])[O:44][H:74]