SMIRKS
[H]O[C:13]([C@@:10]([N:9]([H:77])[H:78])([C:11]([S:12][H:72])([H:73])[H:74])[H:76])=[O:14]>>[H]OC(=O)[C@@]([H])(N([H])[C:13]([C@@:10]([N:9]([H:77])[H:78])([C:11]([S:12][H:72])([H:73])[H:74])[H:76])=[O:14])[C@]([H])(O[H])C([H])([H])[H]
Derived Operators
EVODEX.1-F160 - Elemental Balance
| O | 2 |
| C | 4 |
| N | 1 |
| H | 7 |
EVODEX.1-M68 - Mass Difference
101.04771
EVODEX.1-E826 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C820 - Reaction Operator C
[H]-[#8]-[#6:7]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-N1031 - Reaction Operator N
[H]-[#8]-[#6:7](-[#6@:5])=[#8:8]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[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-R7835
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:53])([H:54])[H:55])([O:3][H:47])[H:52])([C:6](=[O:7])[O:8][H:50])[H:51])[H:48].[N:16]([C:17]1:[N:18]:[C:19]([H:56]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:57]):[N:25]:2[C@:26]1([H:58])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:59])[O:34][P:35](=[O:36])([O:37][H:60])[O:38][P:39](=[O:40])([O:41][H:61])[O:42][H:62])([H:63])[H:64])([H:65])[C@:43]([O:44][H:66])([H:67])[C@:45]1([O:46][H:68])[H:69])([H:70])[H:71].[N:9]([C@@:10]([C:11]([S:12][H:72])([H:73])[H:74])([C:13](=[O:14])[O:15][H:75])[H:76])([H:77])[H:78]>>[C:1]([C@@:2]([O:3][H:47])([C@:4]([N:5]([C:13]([C@@:10]([N:9]([H:77])[H:78])([C:11]([S:12][H:72])([H:73])[H:74])[H:76])=[O:14])[H:48])([C:6](=[O:7])[O:8][H:50])[H:51])[H:52])([H:53])([H:54])[H:55].[O:15]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:65])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:56]):[N:18]:[C:17]([N:16]([H:70])[H:71]):[C:22]:3:[N:23]:[C:24]:2[H:57])([H:58])[C@@:45]([O:46][H:68])([H:69])[C@@:43]1([O:44][H:66])[H:67])([H:63])[H:64])(=[O:32])[O:33][H:59])(=[O:36])[O:37][H:60])[H:75].[H][O:38][P:39](=[O:40])([O:41][H:61])[O:42][H:62]