SMIRKS
[H]O[C:16]([C@@:9]([N:8]([H:80])[H:81])([C:10]([C:11]1:[C:12]([H:73]):[N:13]([H:74]):[C:14]([H:75]):[N:15]:1)([H:76])[H:77])[H:79])=[O:17]>>[H]OC(=O)[C@@]([H])(N([H])[C:16]([C@@:9]([N:8]([H:80])[H:81])([C:10]([C:11]1:[C:12]([H:73]):[N:13]([H:74]):[C:14]([H:75]):[N:15]:1)([H:76])[H:77])[H:79])=[O:17])C([H])([H])S[H]
Derived Operators
EVODEX.1-F209 - Elemental Balance
| O | 1 |
| C | 3 |
| S | 1 |
| N | 1 |
| H | 5 |
EVODEX.1-M281 - Mass Difference
103.00925
EVODEX.1-E914 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#16]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C809 - Reaction Operator C
[H]-[#8]-[#6:18]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:18])-[#6](-[H])(-[H])-[#16]-[H]
EVODEX.1-N1020 - Reaction Operator N
[H]-[#8]-[#6:18](-[#6@@:9])=[#8:19]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:18](-[#6@@:9])=[#8:19])-[#6](-[H])(-[H])-[#16]-[H]
EVODEX.1-Em11 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm11 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R7849
[N:19]([C:20]1:[N:21]:[C:22]([H:50]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:51]):[N:28]:2[C@:29]1([H:52])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:53])[O:37][P:38](=[O:39])([O:40][H:54])[O:41][P:42](=[O:43])([O:44][H:55])[O:45][H:56])([H:57])[H:58])([H:59])[C@:46]([O:47][H:60])([H:61])[C@:48]1([O:49][H:62])[H:63])([H:64])[H:65].[H][N:1]([C@@:2]([C:3]([S:4][H:66])([H:67])[H:68])([C:5](=[O:6])[O:7][H:69])[H:70])[H:71].[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:73]):[N:13]([H:74]):[C:14]([H:75]):[N:15]:1)([H:76])[H:77])([C:16](=[O:17])[O:18][H:78])[H:79])([H:80])[H:81]>>[N:1]([C@@:2]([C:3]([S:4][H:66])([H:67])[H:68])([C:5](=[O:6])[O:7][H:69])[H:70])([C:16]([C@@:9]([N:8]([H:80])[H:81])([C:10]([C:11]1:[C:12]([H:73]):[N:13]([H:74]):[C:14]([H:75]):[N:15]:1)([H:76])[H:77])[H:79])=[O:17])[H:71].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:59])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:50]):[N:21]:[C:20]([N:19]([H:64])[H:65]):[C:25]:3:[N:26]:[C:27]:2[H:51])([H:52])[C@@:48]([O:49][H:62])([H:63])[C@@:46]1([O:47][H:60])[H:61])([H:57])[H:58])(=[O:35])[O:36][H:53])(=[O:39])[O:40][H:54])[H:78].[H][O:41][P:42](=[O:43])([O:44][H:55])[O:45][H:56]