SMIRKS
[H]O[C:16]([C@:14]([C:13]([C:12]([S:11][C:10]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([N:15]([H:50])[H:51])[H:53])=[O:17]>>[H]OC(=O)[C@@]([H])(N([H])[C:16]([C@:14]([C:13]([C:12]([S:11][C:10]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([N:15]([H:50])[H:51])[H:53])=[O:17])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
Derived Operators
EVODEX.1-F162 - Elemental Balance
| O | 1 |
| C | 6 |
| N | 1 |
| H | 11 |
EVODEX.1-M119 - Mass Difference
113.08413
EVODEX.1-E828 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6@](-[#6](-[#6](-[H])(-[H])-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C834 - 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])-[#6](-[H])(-[H])-[H]
EVODEX.1-N1045 - 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])-[#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-R7863
[C:10]([S:11][C:12]([C:13]([C@:14]([N:15]([H:50])[H:51])([C:16](=[O:17])[O:18][H:52])[H:53])([H:54])[H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:71])([H:72])[H:73])([H:69])[H:70])([C:4]([H:61])([H:62])[H:63])[H:68])([C:7](=[O:8])[O:9][H:66])[H:67])[H:64].[N:19]([C:20]1:[N:21]:[C:22]([H:74]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:75]):[N:28]:2[C@:29]1([H:76])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:77])[O:37][P:38](=[O:39])([O:40][H:78])[O:41][P:42](=[O:43])([O:44][H:79])[O:45][H:80])([H:81])[H:82])([H:83])[C@:46]([O:47][H:84])([H:85])[C@:48]1([O:49][H:86])[H:87])([H:88])[H:89]>>[C:1]([C:2]([C@:3]([C:4]([H:61])([H:62])[H:63])([C@:5]([N:6]([C:16]([C@:14]([C:13]([C:12]([S:11][C:10]([H:58])([H:59])[H:60])([H:56])[H:57])([H:54])[H:55])([N:15]([H:50])[H:51])[H:53])=[O:17])[H:64])([C:7](=[O:8])[O:9][H:66])[H:67])[H:68])([H:69])[H:70])([H:71])([H:72])[H:73].[O:18]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:83])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:74]):[N:21]:[C:20]([N:19]([H:88])[H:89]):[C:25]:3:[N:26]:[C:27]:2[H:75])([H:76])[C@@:48]([O:49][H:86])([H:87])[C@@:46]1([O:47][H:84])[H:85])([H:81])[H:82])(=[O:35])[O:36][H:77])(=[O:39])[O:40][H:78])[H:52].[H][O:41][P:42](=[O:43])([O:44][H:79])[O:45][H:80]