SMIRKS
[H]O[C:17]([C@@:9]([N:8]([H:83])[H:84])([C:10]([C:11]1:[C:12]([H:74]):[C:13]([H:75]):[C:14]([H:76]):[C:15]([H:77]):[C:16]:1[H:78])([H:79])[H:80])[H:82])=[O:18]>>[H]OC(=O)[C@@]([H])(N([H])[C:17]([C@@:9]([N:8]([H:83])[H:84])([C:10]([C:11]1:[C:12]([H:74]):[C:13]([H:75]):[C:14]([H:76]):[C:15]([H:77]):[C:16]:1[H:78])([H:79])[H:80])[H:82])=[O:18])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-R7854
[H][N:1]([C@@:2]([C:3]([S:4][H:51])([H:52])[H:53])([C:5](=[O:6])[O:7][H:54])[H:55])[H:56].[N:20]([C:21]1:[N:22]:[C:23]([H:58]):[N:24]:[C:25]2:[C:26]:1:[N:27]:[C:28]([H:59]):[N:29]:2[C@:30]1([H:60])[O:31][C@@:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:61])[O:38][P:39](=[O:40])([O:41][H:62])[O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64])([H:65])[H:66])([H:67])[C@:47]([O:48][H:68])([H:69])[C@:49]1([O:50][H:70])[H:71])([H:72])[H:73].[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:74]):[C:13]([H:75]):[C:14]([H:76]):[C:15]([H:77]):[C:16]:1[H:78])([H:79])[H:80])([C:17](=[O:18])[O:19][H:81])[H:82])([H:83])[H:84]>>[N:1]([C@@:2]([C:3]([S:4][H:51])([H:52])[H:53])([C:5](=[O:6])[O:7][H:54])[H:55])([C:17]([C@@:9]([N:8]([H:83])[H:84])([C:10]([C:11]1:[C:12]([H:74]):[C:13]([H:75]):[C:14]([H:76]):[C:15]([H:77]):[C:16]:1[H:78])([H:79])[H:80])[H:82])=[O:18])[H:56].[O:19]([P:39]([O:38][P:35]([O:34][C:33]([C@@:32]1([H:67])[O:31][C@:30]([N:29]2:[C:25]3:[N:24]:[C:23]([H:58]):[N:22]:[C:21]([N:20]([H:72])[H:73]):[C:26]:3:[N:27]:[C:28]:2[H:59])([H:60])[C@@:49]([O:50][H:70])([H:71])[C@@:47]1([O:48][H:68])[H:69])([H:65])[H:66])(=[O:36])[O:37][H:61])(=[O:40])[O:41][H:62])[H:81].[H][O:42][P:43](=[O:44])([O:45][H:63])[O:46][H:64]