SMIRKS
[H]O[C:7]([C@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([N:6]([H:54])[H:55])[H:57])=[O:8]>>[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([N:6]([H:54])[H:55])[H:57])=[O:8])C([H])([H])[H]
Derived Operators
EVODEX.1-F223 - Elemental Balance
| O | 1 |
| C | 3 |
| N | 1 |
| H | 5 |
EVODEX.1-M74 - Mass Difference
71.03715000000001
EVODEX.1-E939 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C603 - Reaction Operator C
[H]-[#8]-[#6:14]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:14])-[#6](-[H])(-[H])-[H]
EVODEX.1-N760 - Reaction Operator N
[H]-[#8]-[#6:14](-[#6@:12])=[#8:15]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:14](-[#6@:12])=[#8:15])-[#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-R7827
[H][N:12]([C@@:11]([C:10]([H:51])([H:52])[H:53])([C:13](=[O:14])[O:15][H:49])[H:50])[H:47].[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:54])[H:55])([C:7](=[O:8])[O:9][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[N:16]([C:17]1:[N:18]:[C:19]([H:65]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:66]):[N:25]:2[C@:26]1([H:67])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:68])[O:34][P:35](=[O:36])([O:37][H:69])[O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71])([H:72])[H:73])([H:74])[C@:43]([O:44][H:75])([H:76])[C@:45]1([O:46][H:77])[H:78])([H:79])[H:80]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:54])[H:55])([C:7](=[O:8])[N:12]([C@@:11]([C:10]([H:51])([H:52])[H:53])([C:13](=[O:14])[O:15][H:49])[H:50])[H:47])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[H][O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71].[O:9]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:74])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:65]):[N:18]:[C:17]([N:16]([H:79])[H:80]):[C:22]:3:[N:23]:[C:24]:2[H:66])([H:67])[C@@:45]([O:46][H:77])([H:78])[C@@:43]1([O:44][H:75])[H:76])([H:72])[H:73])(=[O:32])[O:33][H:68])(=[O:36])[O:37][H:69])[H:56]