SMIRKS
[H]O[C:15]([C@:13]([C:12]([C:11]([S:10][C:9]([H:68])([H:69])[H:70])([H:66])[H:67])([H:64])[H:65])([N:14]([H:60])[H:61])[H:63])=[O:16]>>[H]OC(=O)[C@@]([H])(N([H])[C:15]([C@:13]([C:12]([C:11]([S:10][C:9]([H:68])([H:69])[H:70])([H:66])[H:67])([H:64])[H:65])([N:14]([H:60])[H:61])[H:63])=[O:16])C([H])(C([H])([H])[H])C([H])([H])[H]
Derived Operators
EVODEX.1-F152 - Elemental Balance
| O | 1 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M252 - Mass Difference
99.06847
EVODEX.1-E815 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C822 - Reaction Operator C
[H]-[#8]-[#6:42]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-N1033 - Reaction Operator N
[H]-[#8]-[#6:42](-[#6@:40])=[#8:43]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42](-[#6@:40])=[#8:43])-[#6](-[H])(-[#6](-[H])(-[H])-[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-R7864
[H][N:5]([C@@:4]([C:2]([C:1]([H:57])([H:58])[H:59])([C:3]([H:49])([H:50])[H:51])[H:56])([C:6](=[O:7])[O:8][H:54])[H:55])[H:52].[C:9]([S:10][C:11]([C:12]([C@:13]([N:14]([H:60])[H:61])([C:15](=[O:16])[O:17][H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])([H:69])[H:70].[N:18]([C:19]1:[N:20]:[C:21]([H:71]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:72]):[N:27]:2[C@:28]1([H:73])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:74])[O:36][P:37](=[O:38])([O:39][H:75])[O:40][P:41](=[O:42])([O:43][H:76])[O:44][H:77])([H:78])[H:79])([H:80])[C@:45]([O:46][H:81])([H:82])[C@:47]1([O:48][H:83])[H:84])([H:85])[H:86]>>[C:1]([C:2]([C:3]([H:49])([H:50])[H:51])([C@:4]([N:5]([C:15]([C@:13]([C:12]([C:11]([S:10][C:9]([H:68])([H:69])[H:70])([H:66])[H:67])([H:64])[H:65])([N:14]([H:60])[H:61])[H:63])=[O:16])[H:52])([C:6](=[O:7])[O:8][H:54])[H:55])[H:56])([H:57])([H:58])[H:59].[O:17]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:80])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:71]):[N:20]:[C:19]([N:18]([H:85])[H:86]):[C:24]:3:[N:25]:[C:26]:2[H:72])([H:73])[C@@:47]([O:48][H:83])([H:84])[C@@:45]1([O:46][H:81])[H:82])([H:78])[H:79])(=[O:34])[O:35][H:74])(=[O:38])[O:39][H:75])[H:62].[H][O:40][P:41](=[O:42])([O:43][H:76])[O:44][H:77]