SMIRKS
[H]O[C:19]([C@@:12]([N:11]([H:60])[H:61])([C:13]([C:14]([S:15](=[O:16])(=[O:17])[O:18][H:53])([H:54])[H:55])([H:56])[H:57])[H:59])=[O:20]>>[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:19]([C@@:12]([N:11]([H:60])[H:61])([C:13]([C:14]([S:15](=[O:16])(=[O:17])[O:18][H:53])([H:54])[H:55])([H:56])[H:57])[H:59])=[O:20]
Derived Operators
EVODEX.1-F222 - Elemental Balance
| O | 3 |
| C | 5 |
| N | 1 |
| H | 7 |
EVODEX.1-M133 - Mass Difference
129.04261
EVODEX.1-E936 - Reaction Operator E
[#6:27](-[#6@@:25])(=[#8:28])-[#8]-[H]>>[#6:27](-[#6@@:25])(=[#8:28])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C803 - Reaction Operator C
[H]-[#8]-[#6:39]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:39]
EVODEX.1-N1014 - Reaction Operator N
[H]-[#8]-[#6:39](-[#6:38])=[#8:40]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:39](-[#6:38])=[#8:40]
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-R7603
[N:11]([C@@:12]([C:13]([C:14]([S:15](=[O:16])(=[O:17])[O:18][H:53])([H:54])[H:55])([H:56])[H:57])([C:19](=[O:20])[O:21][H:58])[H:59])([H:60])[H:61].[H][N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:62])([H:63])[H:64])([H:65])[H:66])([C:8](=[O:9])[O:10][H:67])[H:68])[H:69].[N:22]([C:23]1:[N:24]:[C:25]([H:71]):[N:26]:[C:27]2:[C:28]:1:[N:29]:[C:30]([H:72]):[N:31]:2[C@:32]1([H:73])[O:33][C@@:34]([C:35]([O:36][P:37](=[O:38])([O:39][H:74])[O:40][P:41](=[O:42])([O:43][H:75])[O:44][P:45](=[O:46])([O:47][H:76])[O:48][H:77])([H:78])[H:79])([H:80])[C@:49]([O:50][H:81])([H:82])[C@:51]1([O:52][H:83])[H:84])([H:85])[H:86]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:62])([H:63])[H:64])([H:65])[H:66])([C:8](=[O:9])[O:10][H:67])[H:68])([C:19]([C@@:12]([N:11]([H:60])[H:61])([C:13]([C:14]([S:15](=[O:16])(=[O:17])[O:18][H:53])([H:54])[H:55])([H:56])[H:57])[H:59])=[O:20])[H:69].[O:21]([P:41]([O:40][P:37]([O:36][C:35]([C@@:34]1([H:80])[O:33][C@:32]([N:31]2:[C:27]3:[N:26]:[C:25]([H:71]):[N:24]:[C:23]([N:22]([H:85])[H:86]):[C:28]:3:[N:29]:[C:30]:2[H:72])([H:73])[C@@:51]([O:52][H:83])([H:84])[C@@:49]1([O:50][H:81])[H:82])([H:78])[H:79])(=[O:38])[O:39][H:74])(=[O:42])[O:43][H:75])[H:58].[H][O:44][P:45](=[O:46])([O:47][H:76])[O:48][H:77]